untitled.cdx
csChFnd80/08022111552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1)
8

>  <Formula> (1)
C19H25BN4O4

>  <MolWeight> (1)
384.2372

>  <Cat> (1)
S1013

>  <Name> (1)
Bortezomib (Velcade)

>  <Synonyms> (1)
MG-341, PS-341

>  <Target> (1)
Proteasome

>  <Form> (1)
Free Base

>  <CAS> (1)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (2)
18

>  <Formula> (2)
C13H13N3O3

>  <MolWeight> (2)
259.26062

>  <Cat> (2)
S1029

>  <Name> (2)
Lenalidomide (CC-5013)

>  <Synonyms> (2)
CC-5013

>  <Target> (2)
TNF-alpha

>  <Form> (2)
Free Base

>  <CAS> (2)
191732-72-6

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

$$$$
vorinostat.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (3)
31

>  <Formula> (3)
C14H20N2O3

>  <MolWeight> (3)
264.3202

>  <Cat> (3)
S1047

>  <Name> (3)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (3)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (3)
HDAC

>  <Form> (3)
Free Base

>  <CAS> (3)
149647-78-9

>  <URL> (3)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
untitled.cdx
csChFnd80/08022111552D

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 19  8  2  0  0  0  0
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M  END
>  <Mol_ID> (4)
70

>  <Formula> (4)
C28H39N7O3

>  <MolWeight> (4)
521.65436

>  <Cat> (4)
S1109

>  <Name> (4)
BI 2536

>  <Synonyms> (4)
N/A

>  <Target> (4)
PLK

>  <Form> (4)
Free Base

>  <CAS> (4)
755038-02-9

>  <URL> (4)
http://www.selleckchem.com/products/BI-2536.html

$$$$
S31-201.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (5)
95

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C16H15NO7S

>  <MolWeight> (5)
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STAT

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Free Base

>  <CAS> (5)
501919-59-1

>  <URL> (5)
http://www.selleckchem.com/products/S31-201.html

$$$$
untitled.cdx
csChFnd80/08022111552D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
102

>  <Formula> (6)
C21H20N4

>  <MolWeight> (6)
328.4103

>  <Cat> (6)
S1172

>  <Name> (6)
JNJ 26854165 (Serdemetan)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
p53 

>  <Form> (6)
Free Base

>  <CAS> (6)
881202-45-5

>  <URL> (6)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/08022111552D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
106

>  <Formula> (7)
C16H13NO3

>  <MolWeight> (7)
267.27932

>  <Cat> (7)
S1177

>  <Name> (7)
PD98059

>  <Synonyms> (7)
N/A

>  <Target> (7)
MEK

>  <Form> (7)
Free Base

>  <CAS> (7)
167869-21-8

>  <URL> (7)
http://www.selleckchem.com/products/PD-98059.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08022111552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (8)
123

>  <Formula> (8)
C8H12N4O4

>  <MolWeight> (8)
228.20528

>  <Cat> (8)
S1200

>  <Name> (8)
Decitabine

>  <Synonyms> (8)
Dacogen

>  <Target> (8)
DNA/RNA Synthesis

>  <Form> (8)
Free Base

>  <CAS> (8)
2353-33-5

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

$$$$
leflunomide.cdx
csChFnd80/08022111552D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
145

>  <Formula> (9)
C12H9F3N2O2

>  <MolWeight> (9)
270.2072696

>  <Cat> (9)
S1247

>  <Name> (9)
Leflunomide

>  <Synonyms> (9)
Arava

>  <Target> (9)
Dehydrogenase

>  <Form> (9)
Free Base

>  <CAS> (9)
75706-12-6

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

$$$$
Asenapine maleate.cdx
csChFnd80/08022111552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (10)
164

>  <Formula> (10)
C21H20ClNO5

>  <MolWeight> (10)
401.8402

>  <Cat> (10)
S1283

>  <Name> (10)
Asenapine maleate

>  <Synonyms> (10)
Saphris

>  <Target> (10)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (10)
Maleate

>  <CAS> (10)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Budesonide.cdx
csChFnd80/08022111552D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    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
  2 11  2  0  0  0  0
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 12 20  1  0  0  0  0
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 22 13  1  0  0  0  0
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 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (11)
166

>  <Formula> (11)
C25H34O6

>  <MolWeight> (11)
430.53386

>  <Cat> (11)
S1286

>  <Name> (11)
Budesonide

>  <Synonyms> (11)
N/A

>  <Target> (11)
Glucocorticoid Receptor

>  <Form> (11)
Free Base

>  <CAS> (11)
51333-22-3

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/08022111552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (12)
182

>  <Formula> (12)
C10H14N2O4

>  <MolWeight> (12)
226.22916

>  <Cat> (12)
S1891

>  <Name> (12)
Carbidopa

>  <Synonyms> (12)
Lodosyn

>  <Target> (12)
Decarboxylase

>  <Form> (12)
Free Base

>  <CAS> (12)
28860-95-9

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

$$$$
Medetomidine hcl.cdx
csChFnd80/08022111552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
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 11  4  1  0  0  0  0
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 15  9  1  0  0  0  0
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 13 10  2  0  0  0  0
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M  END
>  <Mol_ID> (13)
201

>  <Formula> (13)
C13H17ClN2

>  <MolWeight> (13)
236.74048

>  <Cat> (13)
S3060

>  <Name> (13)
Medetomidine HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
Adrenergic Receptor

>  <Form> (13)
HCl

>  <CAS> (13)
86347-15-1

>  <URL> (13)
http://www.selleckchem.com/products/medetomidine-hcl.html

$$$$
Dexamethasone.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 14 21  1  1  0  0  0
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 17 23  1  1  0  0  0
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 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (14)
215

>  <Formula> (14)
C22H29FO5

>  <MolWeight> (14)
392.4610632

>  <Cat> (14)
S1322

>  <Name> (14)
Dexamethasone

>  <Synonyms> (14)
Decadron

>  <Target> (14)
IL Receptor

>  <Form> (14)
Free Base

>  <CAS> (14)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/08022111552D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
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 29 23  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (15)
216

>  <Formula> (15)
C24H29N5O8S

>  <MolWeight> (15)
547.58076

>  <Cat> (15)
S1324

>  <Name> (15)
Doxazosin mesylate

>  <Synonyms> (15)
Cardura, Carduran 

>  <Target> (15)
Adrenergic Receptor

>  <Form> (15)
Mesylate

>  <CAS> (15)
77883-43-3

>  <URL> (15)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/08022111552D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 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
 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
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (16)
246

>  <Formula> (16)
C24H30Cl2N2O3

>  <MolWeight> (16)
465.4126

>  <Cat> (16)
S1387

>  <Name> (16)
Naftopidil Dihydrochloride

>  <Synonyms> (16)
Flivas, KT-611, Avishot 

>  <Target> (16)
Adrenergic Receptor

>  <Form> (16)
Dihydrochloride

>  <CAS> (16)
57149-08-3

>  <URL> (16)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
resveratrol.cdx
csChFnd80/08022111552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (17)
251

>  <Formula> (17)
C14H12O3

>  <MolWeight> (17)
228.24328

>  <Cat> (17)
S1396

>  <Name> (17)
Resveratrol

>  <Synonyms> (17)
N/A

>  <Target> (17)
Sirtuin

>  <Form> (17)
Free Base

>  <CAS> (17)
501-36-0

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/08022111552D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 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
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (18)
261

>  <Formula> (18)
C19H28ClN5O4

>  <MolWeight> (18)
425.90972

>  <Cat> (18)
S1409

>  <Name> (18)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (18)
Uroxatral

>  <Target> (18)
Adrenergic Receptor

>  <Form> (18)
Hydrochloride

>  <CAS> (18)
81403-68-1

>  <URL> (18)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Calcitriol .cdx
csChFnd80/08022111552D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  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  1  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
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    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  1  6  0  0  0
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 25 26  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  6  0  0  0
M  END
>  <Mol_ID> (19)
288

>  <Formula> (19)
C27H44O3

>  <MolWeight> (19)
416.63646

>  <Cat> (19)
S1466

>  <Name> (19)
Calcitriol (Rocaltrol)

>  <Synonyms> (19)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (19)
Others

>  <Form> (19)
Free Base

>  <CAS> (19)
32222-06-3

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

$$$$
Doxercalciferol.cdx
csChFnd80/08022111552D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
289

>  <Formula> (20)
C28H44O2

>  <MolWeight> (20)
412.64776

>  <Cat> (20)
S1467

>  <Name> (20)
Doxercalciferol (Hectorol)

>  <Synonyms> (20)
Hectorol

>  <Target> (20)
Vitamin

>  <Form> (20)
Free Base

>  <CAS> (20)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/08022111552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (21)
290

>  <Formula> (21)
C27H44O2

>  <MolWeight> (21)
400.63706

>  <Cat> (21)
S1468

>  <Name> (21)
Alfacalcidol

>  <Synonyms> (21)
Alpha D3, Etalpha

>  <Target> (21)
Vitamin

>  <Form> (21)
Free Base

>  <CAS> (21)
41294-56-8

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

$$$$
Fludarabine.cdx
csChFnd80/08022111552D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (22)
309

>  <Formula> (22)
C10H12FN5O4

>  <MolWeight> (22)
285.2317832

>  <Cat> (22)
S1491

>  <Name> (22)
Fludarabine (Fludara)

>  <Synonyms> (22)
F-ara-A, NSC 118218 

>  <Target> (22)
STAT, DNA/RNA Synthesis

>  <Form> (22)
Free Base

>  <CAS> (22)
21679-14-1

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

$$$$
Fasudil HCl.cdx
csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (23)
352

>  <Formula> (23)
C14H18ClN3O2S

>  <MolWeight> (23)
327.82962

>  <Cat> (23)
S1573

>  <Name> (23)
Fasudil HCl (HA-1077)

>  <Synonyms> (23)
AT-877 

>  <Target> (23)
ROCK

>  <Form> (23)
Hydrochloride

>  <CAS> (23)
105628-07-7

>  <URL> (23)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08022111552D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (24)
368

>  <Formula> (24)
C29H35NO2

>  <MolWeight> (24)
429.5937

>  <Cat> (24)
S2606

>  <Name> (24)
Mifepristone (Mifeprex)

>  <Synonyms> (24)
RU-486, Mifegyne 

>  <Target> (24)
Estrogen/progestogen Receptor

>  <Form> (24)
Free Base

>  <CAS> (24)
84371-65-3

>  <URL> (24)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
Artesunate.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (25)
391

>  <Formula> (25)
C19H28O8

>  <MolWeight> (25)
384.42082

>  <Cat> (25)
S2265

>  <Name> (25)
Artesunate

>  <Synonyms> (25)
N/A

>  <Target> (25)
STAT

>  <Form> (25)
Free Base

>  <CAS> (25)
88495-63-0

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (26)
398

>  <Formula> (26)
C24H21F2NO3

>  <MolWeight> (26)
409.4252464

>  <Cat> (26)
S1655

>  <Name> (26)
Ezetimibe (Zetia)

>  <Synonyms> (26)
Zetia, Ezetrol

>  <Target> (26)
Others

>  <Form> (26)
Free Base

>  <CAS> (26)
163222-33-1

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

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08022111552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (27)
419

>  <Formula> (27)
C21H30O5

>  <MolWeight> (27)
362.4599

>  <Cat> (27)
S1696

>  <Name> (27)
Hydrocortisone (Cortisol)

>  <Synonyms> (27)
Cortisol

>  <Target> (27)
Glucocorticoid Receptor

>  <Form> (27)
Free Base

>  <CAS> (27)
50-23-7

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

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/08022111552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   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
    7.4162    5.5875    0.0000 C   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
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (28)
423

>  <Formula> (28)
C21H30O2

>  <MolWeight> (28)
314.4617

>  <Cat> (28)
S1705

>  <Name> (28)
Progesterone (Prometrium)

>  <Synonyms> (28)
Prometrium, Agolutin, Corlutin

>  <Target> (28)
Estrogen/progestogen Receptor

>  <Form> (28)
Free Base

>  <CAS> (28)
57-83-0

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/08022111552D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (29)
455

>  <Formula> (29)
C5H5N5S

>  <MolWeight> (29)
167.1917

>  <Cat> (29)
S1774

>  <Name> (29)
Thioguanine

>  <Synonyms> (29)
6-Thioguanine

>  <Target> (29)
Others

>  <Form> (29)
Free Base

>  <CAS> (29)
154-42-7

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

$$$$
Synephrine.cdx
csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (30)
506

>  <Formula> (30)
C9H13NO2

>  <MolWeight> (30)
167.20502

>  <Cat> (30)
S2362

>  <Name> (30)
Synephrine (Oxedrine)

>  <Synonyms> (30)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (30)
Androgen Receptor

>  <Form> (30)
Free Base

>  <CAS> (30)
34520

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

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 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  3  1  0  0  0  0
 10 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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (31)
515

>  <Formula> (31)
C21H27ClN2O3

>  <MolWeight> (31)
390.90368

>  <Cat> (31)
S2373

>  <Name> (31)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (31)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (31)
NULL

>  <Form> (31)
Hydrochloride

>  <CAS> (31)
65-19-0 

>  <URL> (31)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/08022111552D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (32)
532

>  <Formula> (32)
C34H56N2O12

>  <MolWeight> (32)
684.81464

>  <Cat> (32)
S1856

>  <Name> (32)
Metoprolol tartrate

>  <Synonyms> (32)
N/A

>  <Target> (32)
Adrenergic Receptor

>  <Form> (32)
Tartrate

>  <CAS> (32)
392-17-7

>  <URL> (32)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/08022111552D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 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
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 16 22  1  1  0  0  0
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 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (33)
534

>  <Formula> (33)
C12H19NO10

>  <MolWeight> (33)
337.27996

>  <Cat> (33)
S2615

>  <Name> (33)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (33)
N/A 

>  <Target> (33)
Adrenergic Receptor

>  <Form> (33)
bitartrate monohydrate

>  <CAS> (33)
108341-18-0

>  <URL> (33)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
RG108.cdx
csChFnd80/08022111552D

 26 29  0  0  0  0  0  0  0  0999 V2000
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48208-26-0

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p53

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213261-59-7

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Synephrine hydrochloride.cdx
csChFnd80/08022111552D

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Adrenergic Receptor

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5985-28-4

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

$$$$
VISUDYNE (verteporfin).cdx
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Verteporfin (Visudyne)

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5-alpha Reductase 

>  <Form> (37)
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129497-78-5

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

$$$$
Naftopidil.cdx
csChFnd80/08022111552D

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   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 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
 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 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (38)
637

>  <Formula> (38)
C24H28N2O3

>  <MolWeight> (38)
392.49072

>  <Cat> (38)
S2126

>  <Name> (38)
Naftopidil (Flivas)

>  <Synonyms> (38)
KT-611, BM-15275 

>  <Target> (38)
Adrenergic Receptor

>  <Form> (38)
Free Base

>  <CAS> (38)
57149-07-2

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

$$$$
Cryptotanshinone.cdx
csChFnd80/08022111552D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (39)
714

>  <Formula> (39)
C19H20O3

>  <MolWeight> (39)
296.3603

>  <Cat> (39)
S2285

>  <Name> (39)
Cryptotanshinone

>  <Synonyms> (39)
N/A

>  <Target> (39)
STAT

>  <Form> (39)
Free Base

>  <CAS> (39)
35825-57-1

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

$$$$
Gramine.cdx
csChFnd80/08022111552D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (40)
727

>  <Formula> (40)
C11H14N2

>  <MolWeight> (40)
174.24226

>  <Cat> (40)
S2304

>  <Name> (40)
Gramine

>  <Synonyms> (40)
N/A

>  <Target> (40)
Others

>  <Form> (40)
Free Base

>  <CAS> (40)
87-52-5

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/08022111552D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (41)
736

>  <Formula> (41)
C9H9NO

>  <MolWeight> (41)
147.17386

>  <Cat> (41)
S2313

>  <Name> (41)
Indole-3-carbinol

>  <Synonyms> (41)
N/A

>  <Target> (41)
NF-¦ÊB

>  <Form> (41)
Free Base

>  <CAS> (41)
700-06-1

>  <URL> (41)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/08022111552D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (42)
741

>  <Formula> (42)
C15H10O6

>  <MolWeight> (42)
286.2363

>  <Cat> (42)
S2320

>  <Name> (42)
Luteolin

>  <Synonyms> (42)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (42)
PDE

>  <Form> (42)
Free Base

>  <CAS> (42)
491-70-3 

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

$$$$
Parthenolide.cdx
csChFnd80/08022111552D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
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 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (43)
757

>  <Formula> (43)
C15H20O3

>  <MolWeight> (43)
248.3175

>  <Cat> (43)
S2341

>  <Name> (43)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (43)
N/A 

>  <Target> (43)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (43)
Free Base

>  <CAS> (43)
20554-84-1

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

$$$$
Clonidine HCl.cdx
csChFnd80/08022111552D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (44)
780

>  <Formula> (44)
C9H10Cl3N3

>  <MolWeight> (44)
266.5548

>  <Cat> (44)
S2458

>  <Name> (44)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (44)
Catapres

>  <Target> (44)
Adrenergic Receptor

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
4205-91-8

>  <URL> (44)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08022111552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (45)
782

>  <Formula> (45)
C16H14O4

>  <MolWeight> (45)
270.27996

>  <Cat> (45)
S3942

>  <Name> (45)
Cardamonin

>  <Synonyms> (45)
Alpinetin chalcone

>  <Target> (45)
Calcium Channel

>  <Form> (45)
free base

>  <CAS> (45)
18956-16-6

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

$$$$
Olanzapine.cdx
csChFnd80/08022111552D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (46)
808

>  <Formula> (46)
C17H20N4S

>  <MolWeight> (46)
312.4325

>  <Cat> (46)
S2493

>  <Name> (46)
Olanzapine (Zyprexa)

>  <Synonyms> (46)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (46)
5-HT Receptor, Dopamine Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
132539-06-1

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

$$$$
Sotalol HCl.cdx
csChFnd80/08022111552D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (47)
818

>  <Formula> (47)
C12H21ClN2O3S

>  <MolWeight> (47)
308.82474

>  <Cat> (47)
S2509

>  <Name> (47)
Sotalol HCl

>  <Synonyms> (47)
Sotalex

>  <Target> (47)
Adrenergic Receptor

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
959-24-0

>  <URL> (47)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/08022111552D

 22 24  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9624    0.9625    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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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (48)
823

>  <Formula> (48)
C20H24ClN

>  <MolWeight> (48)
313.86426

>  <Cat> (48)
S2517

>  <Name> (48)
Maprotiline hydrochloride

>  <Synonyms> (48)
Deprilept, Ludiomil, Psymion

>  <Target> (48)
Reuptake inhibitor

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
10347-81-6

>  <URL> (48)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/08022111552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5695    0.4166    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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  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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 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (49)
824

>  <Formula> (49)
C14H15ClN2

>  <MolWeight> (49)
246.7353

>  <Cat> (49)
S2519

>  <Name> (49)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (49)
Naphcon, Albalon

>  <Target> (49)
Adrenergic Receptor

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
550-99-2

>  <URL> (49)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/08022111552D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (50)
825

>  <Formula> (50)
C13H19NO9

>  <MolWeight> (50)
333.29126

>  <Cat> (50)
S2521

>  <Name> (50)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (50)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (50)
Adrenergic Receptor

>  <Form> (50)
tartrate

>  <CAS> (50)
51-42-3

>  <URL> (50)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/08022111552D

 24 24  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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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (51)
833

>  <Formula> (51)
C17H22ClNO3

>  <MolWeight> (51)
323.81448

>  <Cat> (51)
S2533

>  <Name> (51)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (51)
DU 21220; Miolene; NSC 291565

>  <Target> (51)
Adrenergic Receptor

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
23239-51-2

>  <URL> (51)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08022111552D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (52)
866

>  <Formula> (52)
C11H18ClNO3

>  <MolWeight> (52)
247.71852

>  <Cat> (52)
S2566

>  <Name> (52)
Isoprenaline hydrochloride

>  <Synonyms> (52)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (52)
Adrenergic Receptor

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
51-30-9

>  <URL> (52)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
937174-76-0.cdx
csChFnd80/08022111552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    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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  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  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (53)
904

>  <Formula> (53)
C21H27N7O3

>  <MolWeight> (53)
425.48418

>  <Cat> (53)
S1113

>  <Name> (53)
GSK690693

>  <Synonyms> (53)
N/A

>  <Target> (53)
Akt

>  <Form> (53)
Free Base

>  <CAS> (53)
937174-76-0

>  <URL> (53)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/08022111552D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   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
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    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
  2  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  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (54)
907

>  <Formula> (54)
C21H20O6

>  <MolWeight> (54)
368.3799

>  <Cat> (54)
S1848

>  <Name> (54)
Curcumin

>  <Synonyms> (54)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (54)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (54)
Free Base

>  <CAS> (54)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08022111552D

 10  9  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
    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (55)
911

>  <Formula> (55)
C6H8O4

>  <MolWeight> (55)
144.12532

>  <Cat> (55)
S2586

>  <Name> (55)
Dimethyl Fumarate

>  <Synonyms> (55)
N/A

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <CAS> (55)
624-49-7

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

$$$$
GSK1120212.cdx
csChFnd80/08022111552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   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
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M  END
>  <Mol_ID> (56)
913

>  <Formula> (56)
C26H23FIN5O4

>  <MolWeight> (56)
615.3947932

>  <Cat> (56)
S2673

>  <Name> (56)
GSK1120212 (Trametinib)

>  <Synonyms> (56)
GSK212 

>  <Target> (56)
MEK 

>  <Form> (56)
Free Base

>  <CAS> (56)
871700-17-3

>  <URL> (56)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
BMY7378.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (57)
918

>  <Formula> (57)
C22H33Cl2N3O3

>  <MolWeight> (57)
458.42172

>  <Cat> (57)
S2691

>  <Name> (57)
BMY 7378 Dihydrochloride

>  <Synonyms> (57)
N/A

>  <Target> (57)
5-HT Receptor

>  <Form> (57)
Dihydrochloride

>  <CAS> (57)
21102-95-4

>  <URL> (57)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
GDC 0980.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (58)
935

>  <Formula> (58)
C23H30N8O3S

>  <MolWeight> (58)
498.6011

>  <Cat> (58)
S2696

>  <Name> (58)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (58)
N/A 

>  <Target> (58)
mTOR, PI3K

>  <Form> (58)
Free Base

>  <CAS> (58)
1032754-93-0

>  <URL> (58)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (59)
938

>  <Formula> (59)
C24H26N2O4

>  <MolWeight> (59)
406.47424

>  <Cat> (59)
S1831

>  <Name> (59)
Carvedilol

>  <Synonyms> (59)
Coreg, Dilatrend

>  <Target> (59)
Adrenergic Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08022111552D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (60)
939

>  <Formula> (60)
C9H14ClNO2

>  <MolWeight> (60)
203.66596

>  <Cat> (60)
S2569

>  <Name> (60)
Phenylephrine hydrochloride

>  <Synonyms> (60)
N/A

>  <Target> (60)
Adrenergic Receptor

>  <Form> (60)
Hydrochloride

>  <CAS> (60)
61-76-7

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

$$$$
Formoterol fumarate.cdx
csChFnd80/08022111552D

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 47 48  2  0  0  0  0
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M  END
>  <Mol_ID> (61)
966

>  <Formula> (61)
C42H52N4O12

>  <MolWeight> (61)
804.88188

>  <Cat> (61)
S2020

>  <Name> (61)
Formoterol hemifumarate

>  <Synonyms> (61)
N/A

>  <Target> (61)
Adrenergic Receptor

>  <Form> (61)
Hemifumarate

>  <CAS> (61)
43229-80-7

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

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/08022111552D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7776    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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 11  7  1  0  0  0  0
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 15  3  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (62)
969

>  <Formula> (62)
C17H19N3

>  <MolWeight> (62)
265.35286

>  <Cat> (62)
S2016

>  <Name> (62)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (62)
N/A 

>  <Target> (62)
5-HT Receptor

>  <Form> (62)
Free Base

>  <CAS> (62)
85650-52-8 

>  <URL> (62)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/08022111552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (63)
970

>  <Formula> (63)
C27H30Cl2O6

>  <MolWeight> (63)
521.4295

>  <Cat> (63)
S1987

>  <Name> (63)
Mometasone furoate

>  <Synonyms> (63)
N/A

>  <Target> (63)
Glucocorticoid Receptor

>  <Form> (63)
Furoate

>  <CAS> (63)
83919-23-7

>  <URL> (63)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (64)
981

>  <Formula> (64)
C18H23N3O4S

>  <MolWeight> (64)
377.45792

>  <Cat> (64)
S2038

>  <Name> (64)
Phentolamine Mesylate 

>  <Synonyms> (64)
Regitine

>  <Target> (64)
adrenergic receptor

>  <Form> (64)
Mesylate 

>  <CAS> (64)
65-28-1

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

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/08022111552D

 23 23  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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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (65)
989

>  <Formula> (65)
C17H26ClNO4

>  <MolWeight> (65)
343.84564

>  <Cat> (65)
S2607

>  <Name> (65)
Buflomedil HCl

>  <Synonyms> (65)
N/A

>  <Target> (65)
Adrenergic Receptor

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
35543-24-9

>  <URL> (65)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Scopine.cdx
csChFnd80/08022111552D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
1010

>  <Formula> (66)
C8H13NO2

>  <MolWeight> (66)
155.19432

>  <Cat> (66)
S2545

>  <Name> (66)
Scopine

>  <Synonyms> (66)
N/A

>  <Target> (66)
Adrenergic Receptor

>  <Form> (66)
Free Base

>  <CAS> (66)
498-45-3

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

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/08022111552D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (67)
1025

>  <Formula> (67)
C22H35NO8

>  <MolWeight> (67)
441.5152

>  <Cat> (67)
S1206

>  <Name> (67)
Bisoprolol fumarate

>  <Synonyms> (67)
EMD33512

>  <Target> (67)
Adrenergic Receptor

>  <Form> (67)
fumarate

>  <CAS> (67)
104344-23-2

>  <URL> (67)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
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   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (68)
1035

>  <Formula> (68)
C18H30ClNO3

>  <MolWeight> (68)
343.8887

>  <Cat> (68)
S1827

>  <Name> (68)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (68)
Lokren ,Kerlone 

>  <Target> (68)
Adrenergic Receptor

>  <Form> (68)
Hydrochloride

>  <CAS> (68)
63659-19-8

>  <URL> (68)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
TPCA-1.cdx
csChFnd80/08022111552D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
1039

>  <Formula> (69)
C12H10FN3O2S

>  <MolWeight> (69)
279.2901032

>  <Cat> (69)
S2824

>  <Name> (69)
TPCA-1

>  <Synonyms> (69)
N/A 

>  <Target> (69)
IKK

>  <Form> (69)
Free Base

>  <CAS> (69)
507475-17-4

>  <URL> (69)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/08022111552D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (70)
1058

>  <Formula> (70)
C9H12ClNO3

>  <MolWeight> (70)
217.64948

>  <Cat> (70)
S3185

>  <Name> (70)
Adrenalone HCl

>  <Synonyms> (70)
N/A 

>  <Target> (70)
Adrenergic Receptor

>  <Form> (70)
hydrochloride

>  <CAS> (70)
62-13-5

>  <URL> (70)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/08022111552D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
1060

>  <Formula> (71)
C20H27NO6S

>  <MolWeight> (71)
409.49648

>  <Cat> (71)
S3199

>  <Name> (71)
Reboxetine mesylate

>  <Synonyms> (71)
N/A 

>  <Target> (71)
Others

>  <Form> (71)
Mesylate

>  <CAS> (71)
98769-84-7

>  <URL> (71)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Xylazine HCl.cdx
csChFnd80/08022111552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (72)
1064

>  <Formula> (72)
C12H17ClN2S

>  <MolWeight> (72)
256.79478

>  <Cat> (72)
S2516

>  <Name> (72)
Xylazine HCl

>  <Synonyms> (72)
N/A 

>  <Target> (72)
Adrenergic Receptor

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
23076-35-9

>  <URL> (72)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
StemRegenin 1.cdx
csChFnd80/08022111552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (73)
1082

>  <Formula> (73)
C24H23N5OS

>  <MolWeight> (73)
429.53732

>  <Cat> (73)
S2858

>  <Name> (73)
StemRegenin 1

>  <Synonyms> (73)
N/A 

>  <Target> (73)
AhR

>  <Form> (73)
Free Base

>  <CAS> (73)
1227633-49-9

>  <URL> (73)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
WHI-P154.cdx
csChFnd80/08022111552D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (74)
1090

>  <Formula> (74)
C16H14BrN3O3

>  <MolWeight> (74)
376.20466

>  <Cat> (74)
S2867

>  <Name> (74)
WHI-P154

>  <Synonyms> (74)
N/A

>  <Target> (74)
JAK, EGFR

>  <Form> (74)
Free Base

>  <CAS> (74)
211555-04-3

>  <URL> (74)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Epinephrine HCl.cdx
csChFnd80/08022111552D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (75)
1098

>  <Formula> (75)
C9H14ClNO3

>  <MolWeight> (75)
219.66536

>  <Cat> (75)
S3061

>  <Name> (75)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (75)
N/A

>  <Target> (75)
Adrenergic Receptor

>  <Form> (75)
HCl 

>  <CAS> (75)
55-31-2

>  <URL> (75)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Dexmedetomidine.cdx
csChFnd80/08022111552D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (76)
1104

>  <Formula> (76)
C13H16N2

>  <MolWeight> (76)
200.27954

>  <Cat> (76)
S3075

>  <Name> (76)
Dexmedetomidine

>  <Synonyms> (76)
N/A

>  <Target> (76)
Adrenergic Receptor

>  <Form> (76)
Free Base

>  <CAS> (76)
113775-47-6

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

$$$$
Indacaterol Maleate.cdx
csChFnd80/08022111552D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1122

>  <Formula> (77)
C28H32N2O7

>  <MolWeight> (77)
508.56288

>  <Cat> (77)
S3083

>  <Name> (77)
Indacaterol Maleate

>  <Synonyms> (77)
N/A

>  <Target> (77)
Adrenergic Receptor

>  <Form> (77)
Maleate

>  <CAS> (77)
753498-25-8

>  <URL> (77)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Triptolide.cdx
csChFnd80/08022111552D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  2  7  1  1  0  0  0
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  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
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  8 12  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
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 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (78)
1124

>  <Formula> (78)
C20H24O6

>  <MolWeight> (78)
360.40096

>  <Cat> (78)
S3604

>  <Name> (78)
Triptolide

>  <Synonyms> (78)
N/A

>  <Target> (78)
NF-¦ÊB

>  <Form> (78)
Free Base

>  <CAS> (78)
38748-32-2

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

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08022111552D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
1145

>  <Formula> (79)
C19H30ClN5O6

>  <MolWeight> (79)
459.9244

>  <Cat> (79)
S2059

>  <Name> (79)
Terazosin HCl Dihydrate

>  <Synonyms> (79)
N/A

>  <Target> (79)
Adrenergic Receptor

>  <Form> (79)
HCl & Dihydrate

>  <CAS> (79)
70024-40-7

>  <URL> (79)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/08022111552D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 19  1  0  0  0  0
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 29 23  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (80)
1146

>  <Formula> (80)
C27H37ClN2O5

>  <MolWeight> (80)
505.04608

>  <Cat> (80)
S2086

>  <Name> (80)
Ivabradine HCl (Procoralan)

>  <Synonyms> (80)
N/A

>  <Target> (80)
Adrenergic Receptor

>  <Form> (80)
HCl

>  <CAS> (80)
148849-67-6

>  <URL> (80)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/08022111552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (81)
1147

>  <Formula> (81)
C18H29NO3

>  <MolWeight> (81)
307.42776

>  <Cat> (81)
S2091

>  <Name> (81)
Betaxolol (Betoptic)

>  <Synonyms> (81)
N/A

>  <Target> (81)
Adrenergic Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
659-18-7

>  <URL> (81)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/08022111552D

 15 15  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
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    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (82)
1148

>  <Formula> (82)
C12H15ClN2

>  <MolWeight> (82)
222.7139

>  <Cat> (82)
S2092

>  <Name> (82)
Detomidine HCl

>  <Synonyms> (82)
N/A

>  <Target> (82)
Adrenergic Receptor

>  <Form> (82)
HCl

>  <CAS> (82)
90038-01-0

>  <URL> (82)
http://www.selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/08022111552D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
1149

>  <Formula> (83)
C65H82N2O18S2

>  <MolWeight> (83)
1243.47918

>  <Cat> (83)
S2113

>  <Name> (83)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (83)
N/A

>  <Target> (83)
Adrenergic Receptor

>  <Form> (83)
Besylate

>  <CAS> (83)
96946-42-8

>  <URL> (83)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Melatonin.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (84)
1168

>  <Formula> (84)
C13H16N2O2

>  <MolWeight> (84)
232.27834

>  <Cat> (84)
S1204

>  <Name> (84)
Melatonin

>  <Synonyms> (84)
Melatonex

>  <Target> (84)
MT Receptor

>  <Form> (84)
Free Base

>  <CAS> (84)
73-31-4

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

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/08022111552D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (85)
1177

>  <Formula> (85)
C9H9Cl2N5S

>  <MolWeight> (85)
290.17226

>  <Cat> (85)
S1437

>  <Name> (85)
Tizanidine HCl

>  <Synonyms> (85)
Zanaflex, Sirdalud

>  <Target> (85)
Adrenergic Receptor

>  <Form> (85)
Hydrochloride

>  <CAS> (85)
64461-82-1

>  <URL> (85)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/08022111552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (86)
1209

>  <Formula> (86)
C13H17ClN2

>  <MolWeight> (86)
236.74048

>  <Cat> (86)
S2090

>  <Name> (86)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (86)
N/A

>  <Target> (86)
Androgen Receptor

>  <Form> (86)
HCl

>  <CAS> (86)
145108-58-3

>  <URL> (86)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/08022111552D

 22 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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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (87)
1223

>  <Formula> (87)
C18H23Cl2NO

>  <MolWeight> (87)
340.28732

>  <Cat> (87)
S2499

>  <Name> (87)
Phenoxybenzamine HCl

>  <Synonyms> (87)
N/A

>  <Target> (87)
Androgen Receptor

>  <Form> (87)
HCl

>  <CAS> (87)
63-92-3

>  <URL> (87)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/08022111552D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    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
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  2  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (88)
1228

>  <Formula> (88)
C16H25ClN2

>  <MolWeight> (88)
280.8361

>  <Cat> (88)
S2576

>  <Name> (88)
Xylometazoline HCl

>  <Synonyms> (88)
N/A

>  <Target> (88)
Adrenergic Receptor

>  <Form> (88)
HCl

>  <CAS> (88)
1218-35-5

>  <URL> (88)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    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
    1.2124    0.7000    0.0000 C   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
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  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
  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
  8 10  2  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (89)
1245

>  <Formula> (89)
C16H19BrN2OS

>  <MolWeight> (89)
367.30386

>  <Cat> (89)
S2929

>  <Name> (89)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (89)
N/A

>  <Target> (89)
p53

>  <Form> (89)
HBr

>  <CAS> (89)
63208-82-2

>  <URL> (89)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/08022111552D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9119    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (90)
1266

>  <Formula> (90)
C18H29ClN2O4

>  <MolWeight> (90)
372.88686

>  <Cat> (90)
S4010

>  <Name> (90)
Acebutolol HCl

>  <Synonyms> (90)
N/A

>  <Target> (90)
Adrenergic Receptor

>  <Form> (90)
Hydrochloride

>  <CAS> (90)
34381-68-5

>  <URL> (90)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Mirabegron.cdx
csChFnd80/08022111552D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (91)
1269

>  <Formula> (91)
C21H24N4O2S

>  <MolWeight> (91)
396.50586

>  <Cat> (91)
S4009

>  <Name> (91)
Mirabegron (YM178)

>  <Synonyms> (91)
N/A

>  <Target> (91)
Adrenergic Receptor

>  <Form> (91)
Free Base

>  <CAS> (91)
223673-61-8

>  <URL> (91)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Vitamin D3.cdx
csChFnd80/08022111552D

 29 31  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  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
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 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
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 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (92)
1291

>  <Formula> (92)
C27H44O

>  <MolWeight> (92)
384.63766

>  <Cat> (92)
S4063

>  <Name> (92)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (92)
N/A

>  <Target> (92)
Vitamin

>  <Form> (92)
Free Base

>  <CAS> (92)
67-97-0

>  <URL> (92)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/08022111552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2971    2.6027    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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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  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  6  1  0  0  0  0
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 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (93)
1295

>  <Formula> (93)
C13H17ClN2

>  <MolWeight> (93)
236.74048

>  <Cat> (93)
S4043

>  <Name> (93)
Tetrahydrozoline HCl

>  <Synonyms> (93)
N/A

>  <Target> (93)
Adrenergic Receptor

>  <Form> (93)
hydrochloride

>  <CAS> (93)
522-48-5

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

$$$$
Vitamin D2.cdx
csChFnd80/08022111552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  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
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  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (94)
1300

>  <Formula> (94)
C28H44O

>  <MolWeight> (94)
396.64836

>  <Cat> (94)
S4035

>  <Name> (94)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (94)
N/A

>  <Target> (94)
DNA/RNA Synthesis

>  <Form> (94)
Free Base

>  <CAS> (94)
50-14-6

>  <URL> (94)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/08022111552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 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 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (95)
1301

>  <Formula> (95)
C16H25NO2

>  <MolWeight> (95)
263.3752

>  <Cat> (95)
S4113

>  <Name> (95)
Desvenlafaxine

>  <Synonyms> (95)
O-desmethylvenlafaxine

>  <Target> (95)
5-HT Receptor

>  <Form> (95)
Free Base

>  <CAS> (95)
93413-62-8

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

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/08022111552D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 10  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
1302

>  <Formula> (96)
C20H31NO6

>  <MolWeight> (96)
381.46324

>  <Cat> (96)
S4112

>  <Name> (96)
Desvenlafaxine Succinate

>  <Synonyms> (96)
N/A

>  <Target> (96)
5-HT Receptor

>  <Form> (96)
Succinate

>  <CAS> (96)
386750-22-7

>  <URL> (96)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/08022111552D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (97)
1319

>  <Formula> (97)
C10H12Cl2N4O2

>  <MolWeight> (97)
291.13388

>  <Cat> (97)
S4065

>  <Name> (97)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (97)
N/A

>  <Target> (97)
Adrenergic Receptor

>  <Form> (97)
Acetate

>  <CAS> (97)
23256-50-0

>  <URL> (97)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Timolol Maleate.cdx
csChFnd80/08022111552D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  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
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (98)
1336

>  <Formula> (98)
C17H28N4O7S

>  <MolWeight> (98)
432.49182

>  <Cat> (98)
S4123

>  <Name> (98)
Timolol Maleate

>  <Synonyms> (98)
N/A

>  <Target> (98)
Adrenergic Receptor

>  <Form> (98)
Maleate

>  <CAS> (98)
26921-17-5

>  <URL> (98)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/08022111552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    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  2  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
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (99)
1337

>  <Formula> (99)
C10H13ClN2

>  <MolWeight> (99)
196.67662

>  <Cat> (99)
S4124

>  <Name> (99)
Tolazoline HCl

>  <Synonyms> (99)
N/A

>  <Target> (99)
Adrenergic Receptor

>  <Form> (99)
Hydrochloride

>  <CAS> (99)
59-97-2

>  <URL> (99)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/08022111552D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    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
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (100)
1356

>  <Formula> (100)
C11H17Cl2NO

>  <MolWeight> (100)
250.16478

>  <Cat> (100)
S4135

>  <Name> (100)
Clorprenaline HCL

>  <Synonyms> (100)
N/A

>  <Target> (100)
Adrenergic Receptor

>  <Form> (100)
Hydrochloride

>  <CAS> (100)
6933-90-0

>  <URL> (100)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
nifuroxazide.cdx
csChFnd80/08022111552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (101)
1368

>  <Formula> (101)
C12H9N3O5

>  <MolWeight> (101)
275.21696

>  <Cat> (101)
S4182

>  <Name> (101)
Nifuroxazide

>  <Synonyms> (101)
N/A

>  <Target> (101)
STAT

>  <Form> (101)
Free Base

>  <CAS> (101)
965-52-6

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

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  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    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   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
    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
   10.3977    6.2495    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
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (102)
1386

>  <Formula> (102)
C23H32O4

>  <MolWeight> (102)
372.49778

>  <Cat> (102)
S4243

>  <Name> (102)
Deoxycorticosterone acetate

>  <Synonyms> (102)
N/A

>  <Target> (102)
Adrenergic Receptor

>  <Form> (102)
Free Base

>  <CAS> (102)
56-47-3

>  <URL> (102)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/08022111552D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (103)
1405

>  <Formula> (103)
C16H26ClNO4

>  <MolWeight> (103)
331.83494

>  <Cat> (103)
S4100

>  <Name> (103)
Esmolol HCl

>  <Synonyms> (103)
N/A

>  <Target> (103)
Adrenergic Receptor

>  <Form> (103)
Hydrochloride

>  <CAS> (103)
81161-17-3, 81147-92-4(free base)

>  <URL> (103)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 15  1  0  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (104)
1411

>  <Formula> (104)
C18H30ClNO3

>  <MolWeight> (104)
343.8887

>  <Cat> (104)
S4085

>  <Name> (104)
Levobetaxolol HCl

>  <Synonyms> (104)
N/A

>  <Target> (104)
Adrenergic Receptor

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
116209-55-3, 93221-48-8(free base)

>  <URL> (104)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    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  3  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (105)
1465

>  <Formula> (105)
C8H7NO2S

>  <MolWeight> (105)
181.21168

>  <Cat> (105)
S2930

>  <Name> (105)
Pifithrin-¦Ì

>  <Synonyms> (105)
NSC 303580, PFT¦Ì

>  <Target> (105)
p53

>  <Form> (105)
Free Base

>  <CAS> (105)
64984-31-2

>  <URL> (105)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/08022111552D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
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 18 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (106)
1482

>  <Formula> (106)
C15H16BrN5O6

>  <MolWeight> (106)
442.22144

>  <Cat> (106)
S4266

>  <Name> (106)
Brimonidine Tartrate

>  <Synonyms> (106)
N/A

>  <Target> (106)
Adrenergic Receptor

>  <Form> (106)
Tartrate

>  <CAS> (106)
70359-46-5

>  <URL> (106)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/08022111552D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
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 25 20  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  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
M  END
>  <Mol_ID> (107)
1485

>  <Formula> (107)
C25H32F3N3O4

>  <MolWeight> (107)
495.5344896

>  <Cat> (107)
S1613

>  <Name> (107)
Silodosin

>  <Synonyms> (107)
N/A

>  <Target> (107)
Adrenergic Recepto

>  <Form> (107)
Free Base

>  <CAS> (107)
160970-54-7

>  <URL> (107)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Flufenamic acid.cdx
csChFnd80/08022111552D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (108)
1489

>  <Formula> (108)
C14H10F3NO2

>  <MolWeight> (108)
281.2299096

>  <Cat> (108)
S4268

>  <Name> (108)
Flufenamic acid

>  <Synonyms> (108)
N/A

>  <Target> (108)
COX

>  <Form> (108)
Free Base

>  <CAS> (108)
530-78-9

>  <URL> (108)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08022111552D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (109)
1499

>  <Formula> (109)
C25H35ClN4O2S

>  <MolWeight> (109)
491.089

>  <Cat> (109)
S4900

>  <Name> (109)
Tenovin-6

>  <Synonyms> (109)
N/A

>  <Target> (109)
p53,Sirtuin

>  <Form> (109)
Free Base

>  <CAS> (109)
1011557-82-6

>  <URL> (109)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/08022111552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (110)
1509

>  <Formula> (110)
C16H25ClN2O3

>  <MolWeight> (110)
328.8343

>  <Cat> (110)
S4278

>  <Name> (110)
Carteolol HCl

>  <Synonyms> (110)
N/A

>  <Target> (110)
Adrenergic Receptor

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
51781-21-6

>  <URL> (110)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Bambuterol HCl.cdx
csChFnd80/08022111552D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   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
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   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
    7.2746    8.4000    0.0000 O   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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    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
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 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
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (111)
1514

>  <Formula> (111)
C18H30ClN3O5

>  <MolWeight> (111)
403.9009

>  <Cat> (111)
S4277

>  <Name> (111)
Bambuterol HCl

>  <Synonyms> (111)
N/A

>  <Target> (111)
Adrenergic Receptor

>  <Form> (111)
Hydrochloride

>  <CAS> (111)
81732-46-9

>  <URL> (111)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Rotigotine.cdx
csChFnd80/08022111552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (112)
1517

>  <Formula> (112)
C19H25NOS

>  <MolWeight> (112)
315.4729

>  <Cat> (112)
S4274

>  <Name> (112)
Rotigotine

>  <Synonyms> (112)
N/A

>  <Target> (112)
Dopamine Receptor

>  <Form> (112)
Free Base

>  <CAS> (112)
99755-59-6

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

$$$$
Labetalol hydrochloride.cdx
csChFnd80/08022111552D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (113)
1522

>  <Formula> (113)
C19H25ClN2O3

>  <MolWeight> (113)
364.8664

>  <Cat> (113)
S4291

>  <Name> (113)
Labetalol HCl

>  <Synonyms> (113)
N/A

>  <Target> (113)
Adrenergic Receptor

>  <Form> (113)
Hydrochloride

>  <CAS> (113)
32780-64-6

>  <URL> (113)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08022111552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
1532

>  <Formula> (114)
C22H26ClF2NO4

>  <MolWeight> (114)
441.8959464

>  <Cat> (114)
S1549

>  <Name> (114)
Nebivolol HCl

>  <Synonyms> (114)
N/A

>  <Target> (114)
Adrenergic Receptor

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
152520-56-4

>  <URL> (114)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/08022111552D

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   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (115)
1540

>  <Formula> (115)
C36H45NO7

>  <MolWeight> (115)
603.745

>  <Cat> (115)
S4296

>  <Name> (115)
Salmeterol Xinafoate

>  <Synonyms> (115)
N/A

>  <Target> (115)
Adrenergic Receptor

>  <Form> (115)
xinafoate

>  <CAS> (115)
94749-08-3

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

$$$$
PF-2341066.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
1549

>  <Formula> (116)
C21H22Cl2FN5O

>  <MolWeight> (116)
450.3366832

>  <Cat> (116)
S1068

>  <Name> (116)
Crizotinib (PF-02341066)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
c-Met, ALK

>  <Form> (116)
Free Base

>  <CAS> (116)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (116)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/08022111552D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (117)
1653

>  <Formula> (117)
C14H16N2

>  <MolWeight> (117)
212.29024

>  <Cat> (117)
S4650

>  <Name> (117)
Atipamezole

>  <Synonyms> (117)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (117)
Adrenergic Receptor

>  <Form> (117)
Free Base

>  <CAS> (117)
104054-27-5

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

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/08022111552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (118)
1654

>  <Formula> (118)
C14H17ClN2

>  <MolWeight> (118)
248.75118

>  <Cat> (118)
S4649

>  <Name> (118)
Atipamezole hydrochloride

>  <Synonyms> (118)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (118)
Adrenergic Receptor

>  <Form> (118)
hydrochloride

>  <CAS> (118)
104075-48-1

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

$$$$
S4679 Terazosin.cdx
csChFnd80/08022111552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (119)
1663

>  <Formula> (119)
C19H26ClN5O4

>  <MolWeight> (119)
423.89384

>  <Cat> (119)
S4679

>  <Name> (119)
Terazosin HCl 

>  <Synonyms> (119)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (119)
Adrenergic Receptor

>  <Form> (119)
hydrochloride

>  <CAS> (119)
63074-08-8

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

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/08022111552D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (120)
1666

>  <Formula> (120)
C9H10Cl3N3O

>  <MolWeight> (120)
282.5542

>  <Cat> (120)
S4693

>  <Name> (120)
Guanfacine Hydrochloride

>  <Synonyms> (120)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (120)
5-HT Receptor

>  <Form> (120)
hydrochloride

>  <CAS> (120)
29110-48-3

>  <URL> (120)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/08022111552D

 27 30  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
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (121)
1716

>  <Formula> (121)
C21H26ClN3OS

>  <MolWeight> (121)
403.96864

>  <Cat> (121)
S4731

>  <Name> (121)
Perphenazine

>  <Synonyms> (121)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (121)
Dopamine Receptor

>  <Form> (121)
Free Base

>  <CAS> (121)
58-39-9

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

$$$$
S3616 Asiaticoside.cdx
csChFnd80/08022111552D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (122)
1762

>  <Formula> (122)
C48H78O19

>  <MolWeight> (122)
959.12152

>  <Cat> (122)
S3616

>  <Name> (122)
Asiaticoside

>  <Synonyms> (122)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (122)
Others

>  <Form> (122)
free base

>  <CAS> (122)
16830-15-2

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

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/08022111552D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (123)
1810

>  <Formula> (123)
C11H18ClNO

>  <MolWeight> (123)
215.71972

>  <Cat> (123)
S3640

>  <Name> (123)
Methoxyphenamine Hydrochloride

>  <Synonyms> (123)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (123)
 ¦Â-adrenergic receptor

>  <Form> (123)
hydrochloride

>  <CAS> (123)
1347292

>  <URL> (123)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/08022111552D

 54 57  0  0  0  0  0  0  0  0999 V2000
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 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (124)
1816

>  <Formula> (124)
C44H49Cl2NO7

>  <MolWeight> (124)
774.76836

>  <Cat> (124)
S3727

>  <Name> (124)
Vilanterol Trifenate

>  <Synonyms> (124)
GW642444M Trifenate

>  <Target> (124)
¦Â2-adrenoceptor

>  <Form> (124)
trifenatate

>  <CAS> (124)
503070-58-4

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

$$$$
S3656 Piribedil.cdx
csChFnd80/08022111552D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (125)
1818

>  <Formula> (125)
C16H18N4O2

>  <MolWeight> (125)
298.33972

>  <Cat> (125)
S3656

>  <Name> (125)
Piribedil

>  <Synonyms> (125)
Trivastal, Trivastan

>  <Target> (125)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (125)
free base

>  <CAS> (125)
622744

>  <URL> (125)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/08022111552D

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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (126)
1823

>  <Formula> (126)
C15H14N4O2S

>  <MolWeight> (126)
314.36226

>  <Cat> (126)
S3673

>  <Name> (126)
Sulfaphenazole

>  <Synonyms> (126)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (126)
CYP2C9

>  <Form> (126)
free base

>  <CAS> (126)
526-08-9

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

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/08022111552D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  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
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (127)
1839

>  <Formula> (127)
C17H17N3Na2O8

>  <MolWeight> (127)
437.31172

>  <Cat> (127)
S3745

>  <Name> (127)
Balsalazide disodium

>  <Synonyms> (127)
N/A

>  <Target> (127)
Immunology & Inflammation related

>  <Form> (127)
disodium salt dihydrate

>  <CAS> (127)
150399-21-6

>  <URL> (127)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/08022111552D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  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  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  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> (128)
1863

>  <Formula> (128)
C23H27Cl2F3N2OS

>  <MolWeight> (128)
507.4394896

>  <Cat> (128)
S3664

>  <Name> (128)
Flupenthixol dihydrochloride

>  <Synonyms> (128)
N/A

>  <Target> (128)
dopamine receptors

>  <Form> (128)
dihydrochloride

>  <CAS> (128)
51529-01-2

>  <URL> (128)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S3643 Amitraz.cdx
csChFnd80/08022111552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (129)
1870

>  <Formula> (129)
C19H23N3

>  <MolWeight> (129)
293.40602

>  <Cat> (129)
S3643

>  <Name> (129)
Amitraz

>  <Synonyms> (129)
NSC 324552

>  <Target> (129)
¦Á2 adrenergic receptor

>  <Form> (129)
free base

>  <CAS> (129)
33089-61-1

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

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (130)
1885

>  <Formula> (130)
C16H18ClNO3

>  <MolWeight> (130)
307.77202

>  <Cat> (130)
S3960

>  <Name> (130)
Higenamine hydrochloride

>  <Synonyms> (130)
Higenamine hydrochloride

>  <Target> (130)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (130)
hydrochloride

>  <CAS> (130)
11041-94-4

>  <URL> (130)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/08022111552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (131)
1923

>  <Formula> (131)
C10H10O4

>  <MolWeight> (131)
194.184

>  <Cat> (131)
S3764

>  <Name> (131)
Isoferulic Acid

>  <Synonyms> (131)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (131)
Others

>  <Form> (131)
free base

>  <CAS> (131)
537-73-5

>  <URL> (131)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (132)
1927

>  <Formula> (132)
C26H30O7

>  <MolWeight> (132)
454.5122

>  <Cat> (132)
S3784

>  <Name> (132)
Obacunone

>  <Synonyms> (132)
N/A

>  <Target> (132)
Nrf2,Aromatase

>  <Form> (132)
free base

>  <CAS> (132)
751-03-1

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

$$$$
S3932 Astilbin.cdx
csChFnd80/08022111552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (133)
1936

>  <Formula> (133)
C21H22O11

>  <MolWeight> (133)
450.39278

>  <Cat> (133)
S3932

>  <Name> (133)
Astilbin

>  <Synonyms> (133)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (133)
Immunology & Inflammation related

>  <Form> (133)
free base

>  <CAS> (133)
29838-67-3

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

$$$$
S3808 Mangiferin.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (134)
1973

>  <Formula> (134)
C19H18O11

>  <MolWeight> (134)
422.33962

>  <Cat> (134)
S3808

>  <Name> (134)
Mangiferin

>  <Synonyms> (134)
Alpizarin, Chinomin, Hedysarid

>  <Target> (134)
Others

>  <Form> (134)
free base

>  <CAS> (134)
4773-96-0

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

$$$$
S4797 Nicergoline.cdx
csChFnd80/08022111552D

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  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (135)
1999

>  <Formula> (135)
C24H26BrN3O3

>  <MolWeight> (135)
484.38554

>  <Cat> (135)
S4797

>  <Name> (135)
Nicergoline

>  <Synonyms> (135)
N/A

>  <Target> (135)
Androgen Receptor

>  <Form> (135)
free base

>  <CAS> (135)
27848-84-6

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

$$$$
10058-F4.cdx
csChFnd80/08022111552D

 16 17  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
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    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (136)
2022

>  <Formula> (136)
C12H11NOS2

>  <MolWeight> (136)
249.35184

>  <Cat> (136)
S7153

>  <Name> (136)
10058-F4

>  <Synonyms> (136)
N/A

>  <Target> (136)
c-Myc

>  <Form> (136)
Free Base

>  <CAS> (136)
403811-55-2

>  <URL> (136)
https://www.selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/08022111552D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 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 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (137)
2025

>  <Formula> (137)
C28H41N7O4

>  <MolWeight> (137)
539.66964

>  <Cat> (137)
S7353

>  <Name> (137)
EPZ004777

>  <Synonyms> (137)
N/A

>  <Target> (137)
Histone Methyltransferase

>  <Form> (137)
Free Base

>  <CAS> (137)
1338466-77-5

>  <URL> (137)
https://www.selleckchem.com/products/epz004777.html

$$$$
S4800 Daminozide.cdx
csChFnd80/08022111552D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (138)
2098

>  <Formula> (138)
C6H12N2O3

>  <MolWeight> (138)
160.17108

>  <Cat> (138)
S4800

>  <Name> (138)
Daminozide

>  <Synonyms> (138)
Aminozide, Succinic Acid

>  <Target> (138)
PHF8,KDM2A 

>  <Form> (138)
free base

>  <CAS> (138)
1596-84-5

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

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (139)
2109

>  <Formula> (139)
C10H12O2

>  <MolWeight> (139)
164.20108

>  <Cat> (139)
S4771

>  <Name> (139)
¦Â-thujaplicin

>  <Synonyms> (139)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (139)
Others

>  <Form> (139)
free base

>  <CAS> (139)
499-44-5

>  <URL> (139)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/08022111552D

 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
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    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> (140)
2141

>  <Formula> (140)
C8H11NO3

>  <MolWeight> (140)
169.17784

>  <Cat> (140)
S3980

>  <Name> (140)
Pyridoxine

>  <Synonyms> (140)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (140)
Others

>  <Form> (140)
free base

>  <CAS> (140)
65-23-6

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

$$$$
S4817 Atenolol.cdx
csChFnd80/08022111552D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    0.7073    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (141)
2162

>  <Formula> (141)
C14H22N2O3

>  <MolWeight> (141)
266.33608

>  <Cat> (141)
S4817

>  <Name> (141)
Atenolol

>  <Synonyms> (141)
Tenormin, Normiten, Blokium

>  <Target> (141)
¦Â1 receptor,¦Â2 receptor

>  <Form> (141)
free base

>  <CAS> (141)
29122-68-7

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

$$$$
S4990 TBHQ.cdx
csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (142)
2180

>  <Formula> (142)
C10H14O2

>  <MolWeight> (142)
166.21696

>  <Cat> (142)
S4990

>  <Name> (142)
TBHQ

>  <Synonyms> (142)
Tert-butylhydroquinone

>  <Target> (142)
Nrf2

>  <Form> (142)
free base

>  <CAS> (142)
1948-33-0

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

$$$$
S5023 Nadolol.cdx
csChFnd80/08022111552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (143)
2181

>  <Formula> (143)
C17H27NO4

>  <MolWeight> (143)
309.40058

>  <Cat> (143)
S5023

>  <Name> (143)
Nadolol

>  <Synonyms> (143)
Corgard, Solgol, Anabet

>  <Target> (143)
Androgen Receptor

>  <Form> (143)
free base

>  <CAS> (143)
42200-33-9

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

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/08022111552D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (144)
2202

>  <Formula> (144)
C8H8O3

>  <MolWeight> (144)
152.14732

>  <Cat> (144)
S4863

>  <Name> (144)
4-Hydroxyphenylacetic acid

>  <Synonyms> (144)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (144)
Others

>  <Form> (144)
free base

>  <CAS> (144)
156-38-7

>  <URL> (144)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/08022111552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (145)
2230

>  <Formula> (145)
C10H13N5O

>  <MolWeight> (145)
219.24312

>  <Cat> (145)
S4884

>  <Name> (145)
Trans-Zeatin

>  <Synonyms> (145)
(E)-Zeatin

>  <Target> (145)
Others

>  <CAS> (145)
1637-39-4

>  <URL> (145)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4959 Skatole.cdx
csChFnd80/08022111552D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (146)
2245

>  <Formula> (146)
C9H9N

>  <MolWeight> (146)
131.17446

>  <Cat> (146)
S4959

>  <Name> (146)
Skatole

>  <Synonyms> (146)
3-methylindole, Scatole

>  <Target> (146)
Anti-infection

>  <CAS> (146)
83-34-1

>  <URL> (146)
http://selleckchem.com/products/skatole.html

$$$$
Propranolol HCl.cdx
csChFnd80/08022111552D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  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
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (147)
2286

>  <Formula> (147)
C16H22ClNO2

>  <MolWeight> (147)
295.80438

>  <Cat> (147)
S4076

>  <Name> (147)
Propranolol HCl

>  <Synonyms> (147)
N/A

>  <Target> (147)
Adrenergic Receptor

>  <Form> (147)
Hydrochloride

>  <CAS> (147)
318-98-9

>  <URL> (147)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/08022111552D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  1  0  0  0
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 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (148)
2288

>  <Formula> (148)
C21H18O12

>  <MolWeight> (148)
462.36042

>  <Cat> (148)
S3810

>  <Name> (148)
Scutellarin

>  <Synonyms> (148)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (148)
Others

>  <Form> (148)
free base

>  <CAS> (148)
27740-01-8

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

$$$$
Prazosin hydrochloride.cdx
csChFnd80/08022111552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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
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 21 16  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (149)
2305

>  <Formula> (149)
C19H22ClN5O4

>  <MolWeight> (149)
419.86208

>  <Cat> (149)
S1424

>  <Name> (149)
Prazosin HCl

>  <Synonyms> (149)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (149)
Others

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
19237-84-4

>  <URL> (149)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Tenovin-1.cdx
csChFnd80/08022111552D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (150)
2323

>  <Formula> (150)
C20H23N3O2S

>  <MolWeight> (150)
369.48052

>  <Cat> (150)
S8000

>  <Name> (150)
Tenovin-1

>  <Synonyms> (150)
N/A

>  <Target> (150)
p53

>  <Form> (150)
Free Base

>  <CAS> (150)
380315-80-0

>  <URL> (150)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
(+)-JQ1.cdx
csChFnd80/08022111552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
2352

>  <Formula> (151)
C23H25ClN4O2S

>  <MolWeight> (151)
456.9882

>  <Cat> (151)
S7110

>  <Name> (151)
(+)-JQ1

>  <Synonyms> (151)
N/A

>  <Target> (151)
BET

>  <Form> (151)
Free Base

>  <CAS> (151)
1268524-70-4

>  <URL> (151)
http://www.selleckchem.com/products/jq1.html

$$$$
STATTIC.cdx
csChFnd80/08022111552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
2354

>  <Formula> (152)
C8H5NO4S

>  <MolWeight> (152)
211.1946

>  <Cat> (152)
S7024

>  <Name> (152)
Stattic

>  <Synonyms> (152)
N/A

>  <Target> (152)
STAT

>  <Form> (152)
Free Base

>  <CAS> (152)
19983-44-9

>  <URL> (152)
http://www.selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/08022111552D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
2360

>  <Formula> (153)
C15H12O5

>  <MolWeight> (153)
272.25278

>  <Cat> (153)
S8036

>  <Name> (153)
Butein

>  <Synonyms> (153)
N/A

>  <Target> (153)
EGFR

>  <Form> (153)
Free Base

>  <CAS> (153)
487-52-5

>  <URL> (153)
https://www.selleckchem.com/products/butein.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/08022111552D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (154)
2363

>  <Formula> (154)
C24H40N2O10S

>  <MolWeight> (154)
548.6468

>  <Cat> (154)
S4127

>  <Name> (154)
Terbutaline Sulfate

>  <Synonyms> (154)
N/A

>  <Target> (154)
Adrenergic Receptor

>  <Form> (154)
Sulfate

>  <CAS> (154)
23031-32-5 

>  <URL> (154)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
Zebularine.cdx
csChFnd80/08022111552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (155)
2366

>  <Formula> (155)
C9H12N2O5

>  <MolWeight> (155)
228.20198

>  <Cat> (155)
S7113

>  <Name> (155)
Zebularine

>  <Synonyms> (155)
N/A

>  <Target> (155)
DNA Methyltransferase

>  <Form> (155)
Free Base

>  <CAS> (155)
654065

>  <URL> (155)
https://www.selleckchem.com/products/zebularine.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/08022111552D

 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
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (156)
2417

>  <Formula> (156)
C10H13NO4

>  <MolWeight> (156)
211.21452

>  <Cat> (156)
S1642

>  <Name> (156)
Methyldopa (Aldomet)

>  <Synonyms> (156)
Aldoril 

>  <Target> (156)
Others

>  <Form> (156)
Free Base

>  <CAS> (156)
555-30-6

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

$$$$
Diosmin.cdx
csChFnd80/08022111552D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (157)
2435

>  <Formula> (157)
C28H32O15

>  <MolWeight> (157)
608.54468

>  <Cat> (157)
S2292

>  <Name> (157)
Diosmin

>  <Synonyms> (157)
N/A

>  <Target> (157)
Others

>  <Form> (157)
Free Base

>  <CAS> (157)
520-27-4

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

$$$$
Salbutamol sulfate.cdx
csChFnd80/08022111552D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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Adrenergic Receptor

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Sulfate

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51022-70-9

>  <URL> (158)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

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Oltipraz

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Nrf2

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64224-21-1

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

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FLLL32

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JAK

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Free Base

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1226895-15-3

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http://www.selleckchem.com/products/flll32.html

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1619994-68-1

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http://www.selleckchem.com/products/gsk2801.html

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2560

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C21H25ClN2O2

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CBL0137(CBL-0137)

>  <Synonyms> (163)
CBLC137, Curaxin 137

>  <Target> (163)
FACT,p53,NF-¦ÊB 

>  <Form> (163)
hydrochloride

>  <CAS> (163)
1197397-89-9

>  <URL> (163)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
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>  <Mol_ID> (164)
2608

>  <Formula> (164)
C11H14N4S

>  <MolWeight> (164)
234.32066

>  <Cat> (164)
S7149

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NSC319726

>  <Synonyms> (164)
N/A

>  <Target> (164)
p53

>  <Form> (164)
Free Base

>  <CAS> (164)
71555-25-4

>  <URL> (164)
http://www.selleckchem.com/products/nsc319726.html

$$$$
SC144.cdx
csChFnd80/08022111552D

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2621

>  <Formula> (165)
C16H11FN6O

>  <MolWeight> (165)
322.2965432

>  <Cat> (165)
S7124

>  <Name> (165)
SC144

>  <Synonyms> (165)
N/A

>  <Target> (165)
P-gp

>  <Form> (165)
Free Base

>  <CAS> (165)
895158-95-9

>  <URL> (165)
http://www.selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (166)
2622

>  <Formula> (166)
C24H26N4O

>  <MolWeight> (166)
386.48944

>  <Cat> (166)
S7127

>  <Name> (166)
TIC10 analogue

>  <Synonyms> (166)
TRAIL-inducing Compound 10

>  <Target> (166)
Akt

>  <Form> (166)
Free Base

>  <CAS> (166)
41276-02-2

>  <URL> (166)
http://www.selleckchem.com/products/tic10.html

$$$$
SGC 0946.cdx
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2636

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C28H40BrN7O4

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S7079

>  <Name> (167)
SGC 0946

>  <Synonyms> (167)
N/A

>  <Target> (167)
Histone Methyltransferase

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
SGI-1027.cdx
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DNA Methyltransferase

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1020149-73-8

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pimozide.cdx
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   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
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 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (176)
2855

>  <Formula> (176)
C28H30F2N2O2

>  <MolWeight> (176)
464.5468064

>  <Cat> (176)
S7501

>  <Name> (176)
HO-3867

>  <Synonyms> (176)
N/A

>  <Target> (176)
STAT

>  <Form> (176)
Free Base

>  <CAS> (176)
1172133-28-6

>  <URL> (176)
http://www.selleckchem.com/products/ho-3867.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/08022111552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
2859

>  <Formula> (177)
C10H19N2O5P

>  <MolWeight> (177)
278.242021

>  <Cat> (177)
S7548

>  <Name> (177)
Rilmenidine Phosphate

>  <Synonyms> (177)
N/A

>  <Target> (177)
Others

>  <Form> (177)
Phosphate

>  <CAS> (177)
85409-38-7

>  <URL> (177)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
SH-4-54.cdx
csChFnd80/08022111552D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 12  7  1  0  0  0  0
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 16 28  2  0  0  0  0
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 17 30  2  0  0  0  0
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 41 16  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
2863

>  <Formula> (178)
C29H27F5N2O5S

>  <MolWeight> (178)
610.592096

>  <Cat> (178)
S7337

>  <Name> (178)
SH-4-54

>  <Synonyms> (178)
N/A

>  <Target> (178)
STAT

>  <Form> (178)
Free Base

>  <CAS> (178)
1456632-40-8

>  <URL> (178)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Amifostine .cdx
csChFnd80/08022111552D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
2875

>  <Formula> (179)
C5H21N2O6PS

>  <MolWeight> (179)
268.268801

>  <Cat> (179)
S4298

>  <Name> (179)
Amifostine

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
Trihydrate

>  <CAS> (179)
112901-68-5

>  <URL> (179)
http://www.selleckchem.com/products/amifostine.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/08022111552D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2879

>  <Formula> (180)
C23H27FN4O3

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>  <Cat> (180)
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>  <Name> (180)
Paliperidone

>  <Synonyms> (180)
N/A

>  <Target> (180)
Dopamine Receptor

>  <Form> (180)
Free Base

>  <CAS> (180)
144598-75-4

>  <URL> (180)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
Kartogenin.cdx
csChFnd80/08022111552D

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2915

>  <Formula> (181)
C20H15NO3

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Kartogenin

>  <Synonyms> (181)
N/A

>  <Target> (181)
TGF-beta/Smad

>  <Form> (181)
Free Base

>  <CAS> (181)
4727-31-5

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

$$$$
CCG-1423.cdx
csChFnd80/08022111552D

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CCG-1423

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N/A

>  <Target> (182)
Rho

>  <Form> (182)
Free Base

>  <CAS> (182)
285986-88-1

>  <URL> (182)
http://www.selleckchem.com/products/ccg-1423.html

$$$$
CH-223191.cdx
csChFnd80/08022111552D

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CH-223191

>  <Synonyms> (183)
N/A

>  <Target> (183)
AhR

>  <Form> (183)
Free Base

>  <CAS> (183)
301326-22-7

>  <URL> (183)
http://www.selleckchem.com/products/ch-223191.html

$$$$
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MI-773 (SAR405838)

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83280-65-3

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803647-40-7

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111540-00-2

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C38H40N10

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p53

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Free Base

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81624-55-7

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http://www.selleckchem.com/products/nsc348884.html

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3151

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C29H37ClN4O3

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PF-CBP1 HCL

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>  <Target> (195)
Epigenetic Reader Domain

>  <Form> (195)
Hydrochloride

>  <URL> (195)
http://www.selleckchem.com/products/pf-cbp1.html

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>  <Synonyms> (196)
N/A

>  <Target> (196)
Others

>  <Form> (196)
Free Base

>  <CAS> (196)
836620-48-5

>  <URL> (196)
http://www.selleckchem.com/products/as1842856.html

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csChFnd80/08022111552D

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>  <Synonyms> (197)
CID-51003603

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
1550008-55-3

>  <URL> (197)
http://www.selleckchem.com/products/ml264.html

$$$$
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C26H27Cl2N5O2

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>  <Name> (198)
PD0166285

>  <Synonyms> (198)
N/A

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Wee1

>  <Form> (198)
Free Base

>  <CAS> (198)
185039-89-8

>  <URL> (198)
http://www.selleckchem.com/products/pd0166285.html

$$$$
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>  <Mol_ID> (199)
3214

>  <Formula> (199)
C30H40N4O6S

>  <MolWeight> (199)
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>  <Cat> (199)
S7974

>  <Name> (199)
L755507

>  <Synonyms> (199)
N/A

>  <Target> (199)
Adrenergic Receptor

>  <Form> (199)
Free Base

>  <CAS> (199)
159182-43-1

>  <URL> (199)
http://www.selleckchem.com/products/l755507.html

$$$$
PRIMA-1.cdx
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>  <Mol_ID> (200)
3253

>  <Formula> (200)
C9H15NO3

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185.2203

>  <Cat> (200)
S7723

>  <Name> (200)
PRIMA-1

>  <Synonyms> (200)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (200)
p53

>  <Form> (200)
Free Base

>  <CAS> (200)
5608-24-2

>  <URL> (200)
http://www.selleckchem.com/products/prima-1.html

$$$$
SIS3.cdx
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>  <Mol_ID> (201)
3259

>  <Formula> (201)
C28H28ClN3O3

>  <MolWeight> (201)
489.99322

>  <Cat> (201)
S7959

>  <Name> (201)
SIS3 HCl

>  <Synonyms> (201)
N/A

>  <Target> (201)
TGF-beta/Smad

>  <Form> (201)
hydrochloride

>  <CAS> (201)
521984-48-5

>  <URL> (201)
http://www.selleckchem.com/products/sis3.html

$$$$
S4712 Diethylmaleate.cdx
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M  END
>  <Mol_ID> (202)
3264

>  <Formula> (202)
C8H12O4

>  <MolWeight> (202)
172.17848

>  <Cat> (202)
S4712

>  <Name> (202)
Diethylmaleate

>  <Target> (202)
Others

>  <Form> (202)
Free Base

>  <CAS> (202)
141-05-9

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

$$$$
Alantolactone.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (203)
3298

>  <Formula> (203)
C15H20O2

>  <MolWeight> (203)
232.3181

>  <Cat> (203)
S8318

>  <Name> (203)
Alantolactone

>  <Synonyms> (203)
helenin, helenine, Eupatal

>  <Target> (203)
Others

>  <Form> (203)
Free Base

>  <CAS> (203)
546-43-0

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

$$$$
NT157.cdx
csChFnd80/08022111552D

 24 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (204)
3311

>  <Formula> (204)
C16H14BrNO5S

>  <MolWeight> (204)
412.25506

>  <Cat> (204)
S8228

>  <Name> (204)
NT157

>  <Synonyms> (204)
N/A

>  <Target> (204)
IGF-1R

>  <Form> (204)
Free Base

>  <CAS> (204)
1384426-12-3

>  <URL> (204)
http://www.selleckchem.com/products/nt157.html

$$$$
NS-398 (NS398).cdx
csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (205)
3325

>  <Formula> (205)
C13H18N2O5S

>  <MolWeight> (205)
314.35742

>  <Cat> (205)
S8433

>  <Name> (205)
NS-398 (NS398)

>  <Synonyms> (205)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (205)
COX

>  <Form> (205)
Free Base

>  <CAS> (205)
123653-11-2

>  <URL> (205)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08022111552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (206)
3338

>  <Formula> (206)
C10H17NO3

>  <MolWeight> (206)
199.24688

>  <Cat> (206)
S7724

>  <Name> (206)
APR-246 (PRIMA-1MET)

>  <Synonyms> (206)
N/A

>  <Target> (206)
p53

>  <Form> (206)
Free Base

>  <CAS> (206)
5291-32-7

>  <URL> (206)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
S4741 Danshensu.cdx
csChFnd80/08022111552D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (207)
3352

>  <Formula> (207)
C9H10O5

>  <MolWeight> (207)
198.1727

>  <Cat> (207)
S4741

>  <Name> (207)
Danshensu

>  <Synonyms> (207)
Salvianic acid A

>  <Target> (207)
P450

>  <Form> (207)
Free Base

>  <CAS> (207)
76822-21-4

>  <URL> (207)
http://www.selleckchem.com/products/danshensu.html

$$$$
KRIBB11.cdx
csChFnd80/08022111552D

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HSP (e.g. HSP90)

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342639-96-7

>  <URL> (208)
http://www.selleckchem.com/products/kribb11.html

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STAT

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1334493-07-0

>  <URL> (209)
http://www.selleckchem.com/products/bp-1-102.html

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PNU-74654

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N/A

>  <Target> (210)
Wnt/beta-catenin

>  <Form> (210)
Free Base

>  <CAS> (210)
113906-27-7

>  <URL> (210)
http://www.selleckchem.com/products/pnu-74654.html

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>  <URL> (211)
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M  END
>  <Mol_ID> (212)
3403

>  <Formula> (212)
C21H24ClF3N6O2

>  <MolWeight> (212)
484.9024696

>  <Cat> (212)
S8490

>  <Name> (212)
Tanzisertib(CC-930)

>  <Synonyms> (212)
JNK-930|JNKI-1

>  <Target> (212)
JNK

>  <Form> (212)
hydrochloride

>  <CAS> (212)
899805-25-5 (free base)

>  <URL> (212)
http://www.selleckchem.com/products/cc-930.html

$$$$
10074-G5.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (213)
3405

>  <Formula> (213)
C18H12N4O3

>  <MolWeight> (213)
332.31288

>  <Cat> (213)
S8426

>  <Name> (213)
10074-G5

>  <Synonyms> (213)
N/A

>  <Target> (213)
c-Myc

>  <Form> (213)
Free Base

>  <CAS> (213)
413611-93-5

>  <URL> (213)
http://www.selleckchem.com/products/10074-g5.html

$$$$
LF3.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (214)
3407

>  <Formula> (214)
C20H24N4O2S2

>  <MolWeight> (214)
416.56016

>  <Cat> (214)
S8474

>  <Name> (214)
LF3

>  <Synonyms> (214)
N/A

>  <Target> (214)
Wnt/beta-catenin

>  <Form> (214)
Free Base

>  <CAS> (214)
664969-54-4

>  <URL> (214)
http://www.selleckchem.com/products/lf3.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/08022111552D

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>  <Mol_ID> (215)
3449

>  <Formula> (215)
C31H33N5O2S

>  <MolWeight> (215)
539.69102

>  <Cat> (215)
S8572

>  <Name> (215)
Amcasertib (BBI503)

>  <Synonyms> (215)
N/A

>  <Target> (215)
Nanog

>  <Form> (215)
free base

>  <CAS> (215)
1129403-56-0

>  <URL> (215)
http://www.selleckchem.com/products/amcasertib-bbi503.html

$$$$
FX1.cdx
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3460

>  <Formula> (216)
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>  <MolWeight> (216)
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FX1

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BCL6 BTB

>  <Form> (216)
free base

>  <CAS> (216)
1426138-42-2

>  <URL> (216)
http://www.selleckchem.com/products/fx1.html

$$$$
HJC0152.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (217)
3467

>  <Formula> (217)
C15H14Cl3N3O4

>  <MolWeight> (217)
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HJC0152

>  <Synonyms> (217)
N/A

>  <Target> (217)
STAT3

>  <Form> (217)
hydrochloride

>  <CAS> (217)
1420290-99-8

>  <URL> (217)
http://www.selleckchem.com/products/hjc0152.html

$$$$
CCG-203971.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (218)
3493

>  <Formula> (218)
C23H21ClN2O3

>  <MolWeight> (218)
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>  <Cat> (218)
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>  <Name> (218)
CCG-203971

>  <Synonyms> (218)
N/A

>  <Target> (218)
SRE.L

>  <Form> (218)
free base

>  <CAS> (218)
1443437-74-8

>  <URL> (218)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
COTI-2.cdx
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>  <Mol_ID> (219)
3513

>  <Formula> (219)
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>  <MolWeight> (219)
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COTI-2

>  <Synonyms> (219)
N/A

>  <Target> (219)
p53 mutants

>  <Form> (219)
free base

>  <CAS> (219)
1039455-84-9

>  <URL> (219)
http://www.selleckchem.com/products/coti-2.html

$$$$
C188-9.cdx
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STAT3

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free base

>  <CAS> (220)
432001-19-9

>  <URL> (220)
http://www.selleckchem.com/products/c188-9.html

$$$$
S5144 Neferine.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (221)
3541

>  <Formula> (221)
C38H44N2O6

>  <MolWeight> (221)
624.76576

>  <Cat> (221)
S5144

>  <Name> (221)
Neferine

>  <Synonyms> (221)
(R)-1,2-Dimethoxyaporphine

>  <Target> (221)
Others

>  <Form> (221)
free base

>  <CAS> (221)
2292-16-2

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

$$$$
AS1517499.cdx
csChFnd80/08022111552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (222)
3683

>  <Formula> (222)
C20H20ClN5O2

>  <MolWeight> (222)
397.8581

>  <Cat> (222)
S8685

>  <Name> (222)
AS1517499

>  <Synonyms> (222)
N/A

>  <Target> (222)
STAT

>  <Form> (222)
free base

>  <CAS> (222)
919486-40-1

>  <URL> (222)
http://selleckchem.com/products/as1517499.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (223)
3693

>  <Formula> (223)
C20H28ClNO4

>  <MolWeight> (223)
381.89362

>  <Cat> (223)
S5042

>  <Name> (223)
Bevantolol hydrochloride

>  <Synonyms> (223)
NC-1400 hydrochloride

>  <Target> (223)
Adrenergic Receptor

>  <Form> (223)
hydrochloride 

>  <CAS> (223)
42864-78-8

>  <URL> (223)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/08022111552D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
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 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
3702

>  <Formula> (224)
C19H23ClN2O3

>  <MolWeight> (224)
362.85052

>  <Cat> (224)
S5088

>  <Name> (224)
Labetalone hydrochloride

>  <Synonyms> (224)
Benzoic amide

>  <Target> (224)
Adrenergic Receptor

>  <Form> (224)
hydrochloride 

>  <CAS> (224)
96441-14-4

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

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/08022111552D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
3790

>  <Formula> (225)
C21H27ClN2O3

>  <MolWeight> (225)
390.90368

>  <Cat> (225)
S5337

>  <Name> (225)
Rauwolscine hydrochloride

>  <Synonyms> (225)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (225)
Adrenergic Receptor

>  <Form> (225)
hydrochloride 

>  <CAS> (225)
6211-32-1

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

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/08022111552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (226)
3820

>  <Formula> (226)
C15H9BrN2O6S2

>  <MolWeight> (226)
457.27576

>  <Cat> (226)
S8250

>  <Name> (226)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (226)
N/A

>  <Target> (226)
Bcl-6

>  <CAS> (226)
301356-95-6

>  <URL> (226)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/08022111552D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (227)
3825

>  <Formula> (227)
C6H5ClN2O4S

>  <MolWeight> (227)
236.6329

>  <Cat> (227)
S8728

>  <Name> (227)
PK11007

>  <Synonyms> (227)
N/A

>  <Target> (227)
p53

>  <Form> (227)
free base

>  <CAS> (227)
38275-34-2

>  <URL> (227)
http://selleckchem.com/products/pk11007.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/08022111552D

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M  END
>  <Mol_ID> (228)
3851

>  <Formula> (228)
C34H56N2O10

>  <MolWeight> (228)
652.81584

>  <Cat> (228)
S5341

>  <Name> (228)
Metroprolol succinate

>  <Synonyms> (228)
Metoprolol succinate

>  <Target> (228)
Adrenergic Receptor

>  <Form> (228)
succinate

>  <CAS> (228)
98418-47-4

>  <URL> (228)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/08022111552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (229)
3864

>  <Formula> (229)
C19H28ClN5

>  <MolWeight> (229)
361.91212

>  <Cat> (229)
S5281

>  <Name> (229)
Dapiprazole Hydrochloride

>  <Synonyms> (229)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (229)
Adrenergic Receptor

>  <Form> (229)
hydrochloride

>  <CAS> (229)
72822-13-0

>  <URL> (229)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/08022111552D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (230)
3901

>  <Formula> (230)
C15H25NO3

>  <MolWeight> (230)
267.3639

>  <Cat> (230)
S5430

>  <Name> (230)
Metoprolol

>  <Synonyms> (230)
N/A

>  <Target> (230)
Adrenergic Receptor

>  <Form> (230)
free base

>  <CAS> (230)
51384-51-1

>  <URL> (230)
http://selleckchem.com/products/metoprolol.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/08022111552D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (231)
3903

>  <Formula> (231)
C16H19Cl2N

>  <MolWeight> (231)
296.23476

>  <Cat> (231)
S5432

>  <Name> (231)
Dibenamine Hydrochloride

>  <Synonyms> (231)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (231)
Adrenergic Receptor

>  <Form> (231)
hydrochloride 

>  <CAS> (231)
55-43-6

>  <URL> (231)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/08022111552D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  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
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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  1  6  1  0  0  0  0
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 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
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 30 48  1  6  0  0  0
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 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
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 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
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 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (232)
3917

>  <Formula> (232)
C42H68O13

>  <MolWeight> (232)
780.98152

>  <Cat> (232)
S5454

>  <Name> (232)
Saikosaponin D

>  <Synonyms> (232)
N/A

>  <Target> (232)
ATPase

>  <Form> (232)
free base

>  <CAS> (232)
20874-52-6

>  <URL> (232)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/08022111552D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    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
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (233)
3952

>  <Formula> (233)
C25H37NO4

>  <MolWeight> (233)
415.56558

>  <Cat> (233)
S5527

>  <Name> (233)
Salmeterol

>  <Synonyms> (233)
Astmerole, GR-33343X, SN408D

>  <Target> (233)
Adrenergic Receptor

>  <Form> (233)
free base

>  <CAS> (233)
89365-50-4

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

$$$$
S5588 Creatine.cdx
csChFnd80/08022111552D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (234)
3992

>  <Formula> (234)
C4H9N3O2

>  <MolWeight> (234)
131.13316

>  <Cat> (234)
S5588

>  <Name> (234)
Creatine

>  <Synonyms> (234)
Methylguanidoacetic acid

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
57-00-1

>  <URL> (234)
http://selleckchem.com/products/creatine.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  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
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (235)
4028

>  <Formula> (235)
C19H26ClNO2

>  <MolWeight> (235)
335.86824

>  <Cat> (235)
S5267

>  <Name> (235)
Nylidrin Hydrochloride

>  <Synonyms> (235)
Buphenine hydrochloride

>  <Target> (235)
¦Â-adrenergic receptor

>  <Form> (235)
hydrochloride 

>  <CAS> (235)
849-55-8

>  <URL> (235)
http://selleckchem.com/products/.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/08022111552D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (236)
4061

>  <Formula> (236)
C13H21NO3

>  <MolWeight> (236)
239.31074

>  <Cat> (236)
S5494

>  <Name> (236)
Salbutamol

>  <Synonyms> (236)
Albuterol; AH-3365

>  <Target> (236)
¦Â-adrenergic receptor

>  <Form> (236)
free base

>  <CAS> (236)
18559-94-9

>  <URL> (236)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/08022111552D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (237)
4064

>  <Formula> (237)
C9H8ClN5S

>  <MolWeight> (237)
253.71132

>  <Cat> (237)
S5537

>  <Name> (237)
Tizanidine

>  <CAS> (237)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/08022111552D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0994    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119    4.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5238    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7360    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9480    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1601    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1601    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5885    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3722    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3722    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5884    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    2.7358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 14 28  1  1  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 29  1  0  0  0  0
 30 29  1  1  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 30  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (238)
4065

>  <Formula> (238)
C25H40ClN3O8

>  <MolWeight> (238)
546.0534

>  <Cat> (238)
S5540

>  <Name> (238)
Landiolol hydrochloride

>  <Synonyms> (238)
N/A

>  <Target> (238)
others

>  <Form> (238)
hydrochloride 

>  <CAS> (238)
144481-98-1

>  <URL> (238)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08022111552D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    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  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (239)
4183

>  <Formula> (239)
C10H12N2O3

>  <MolWeight> (239)
208.21388

>  <Cat> (239)
S5839

>  <Name> (239)
L-Kynurenine

>  <Synonyms> (239)
(S)-Kynurenine

>  <Target> (239)
Others

>  <Form> (239)
Free Base

>  <CAS> (239)
2922-83-0

>  <URL> (239)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/08022111552D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    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  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
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (240)
4224

>  <Formula> (240)
C20H34ClN3O4

>  <MolWeight> (240)
415.95466

>  <Cat> (240)
S5923

>  <Name> (240)
Celiprolol hydrochloride

>  <Synonyms> (240)
N/A

>  <Target> (240)
Adrenergic Receptor

>  <Form> (240)
hydrochloride

>  <CAS> (240)
57470-78-7

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

$$$$

csChFnd80/08022111552D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (241)
4226

>  <Formula> (241)
C21H27ClN2O5

>  <MolWeight> (241)
422.90248

>  <Cat> (241)
S5925

>  <Name> (241)
Olodaterol hydrochloride

>  <Synonyms> (241)
BI-1744 HCl

>  <Target> (241)
Adrenergic Receptor

>  <Form> (241)
hydrochloride

>  <CAS> (241)
869477-96-3

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

$$$$

csChFnd80/08022111552D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (242)
4230

>  <Formula> (242)
C13H22O4

>  <MolWeight> (242)
242.31138

>  <Cat> (242)
S5929

>  <Name> (242)
4-Octyl Itaconate

>  <Synonyms> (242)
N/A

>  <Target> (242)
Nrf2

>  <Form> (242)
Free Base

>  <CAS> (242)
3133-16-2

>  <URL> (242)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/08022111552D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
   14.5492    4.9000    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
   13.3368    7.0000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.1347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
>  <Mol_ID> (243)
4267

>  <Formula> (243)
C23H24ClF2NO3

>  <MolWeight> (243)
435.8913664

>  <Cat> (243)
S8756

>  <Name> (243)
XRK3F2

>  <Synonyms> (243)
N/A

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <CAS> (243)
No CAS

>  <URL> (243)
http://www.selleckchem.com/products/xrk3f2.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08022111552D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (244)
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>  <Name> (244)
Homoharringtonine

>  <CAS> (244)
26833-87-4

$$$$
S9050 Boldine.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (245)
4294

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C19H21NO4

>  <MolWeight> (245)
327.37434

>  <Cat> (245)
S9050

>  <Name> (245)
Boldine

>  <Form> (245)
free base

>  <CAS> (245)
476-70-0

$$$$
S9085 Corynoline.cdx
csChFnd80/08022111552D

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>  <Mol_ID> (246)
4328

>  <Formula> (246)
C21H21NO5

>  <MolWeight> (246)
367.39514

>  <Cat> (246)
S9085

>  <Name> (246)
Corynoline

>  <Form> (246)
free base

>  <CAS> (246)
18797-79-0

$$$$
S9092 Norisoboldine.cdx
csChFnd80/08022111552D

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4335

>  <Formula> (247)
C18H19NO4

>  <MolWeight> (247)
313.34776

>  <Cat> (247)
S9092

>  <Name> (247)
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>  <Form> (247)
free base

>  <CAS> (247)
23599-69-1

$$$$
S9123 Eriodictyol.cdx
csChFnd80/08022111552D

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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (248)
4361

>  <Formula> (248)
C15H12O6

>  <MolWeight> (248)
288.25218

>  <Cat> (248)
S9123

>  <Name> (248)
Eriodictyol

>  <Form> (248)
free base

>  <CAS> (248)
552-58-9

$$$$
S9127 Carnosol.cdx
csChFnd80/08022111552D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 13 10  1  1  0  0  0
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M  END
>  <Mol_ID> (249)
4364

>  <Formula> (249)
C20H26O4

>  <MolWeight> (249)
330.41804

>  <Cat> (249)
S9127

>  <Name> (249)
Carnosol

>  <Form> (249)
free base

>  <CAS> (249)
5957-80-2

$$$$
S9285 Fargesin.cdx
csChFnd80/08022111552D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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  3  8  1  1  0  0  0
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 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
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 16 11  1  0  0  0  0
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M  END
>  <Mol_ID> (250)
4482

>  <Formula> (250)
C21H22O6

>  <MolWeight> (250)
370.39578

>  <Cat> (250)
S9285

>  <Name> (250)
Fargesin

>  <Form> (250)
free base

>  <CAS> (250)
31008-19-2

$$$$
S5564 Xylazine.cdx
csChFnd80/08022111552D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (251)
4534

>  <Formula> (251)
C12H16N2S

>  <MolWeight> (251)
220.33384

>  <Cat> (251)
S5564

>  <Name> (251)
Xylazine

>  <Target> (251)
Adrenergic Receptor

>  <Form> (251)
free base

>  <CAS> (251)
7361-61-7

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

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/08022111552D

 36 37  0  0  0  0  0  0  0  0999 V2000
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (252)
4550

>  <Formula> (252)
C24H29N2O8PR

>  <MolWeight> (252)
504.469421

>  <Cat> (252)
S5703

>  <Name> (252)
Carvedilol Phosphate

>  <Target> (252)
Others

>  <Form> (252)
free base

>  <CAS> (252)
610309-89-2 

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

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/08022111552D

 34 36  0  0  0  0  0  0  0  0999 V2000
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   17.8062    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 22  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (253)
4560

>  <Formula> (253)
C25H33Cl2N5O2

>  <MolWeight> (253)
506.46782

>  <Cat> (253)
S5398

>  <Name> (253)
Nefazodone hydrochloride

>  <Target> (253)
5-HT Receptor

>  <Form> (253)
free base

>  <CAS> (253)
82752-99-6

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

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/08022111552D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5543    3.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    4.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.7925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7640    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    5.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 14  1  0  0  0  0
  4 16  1  0  0  0  0
 10 17  1  1  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  7 23  2  0  0  0  0
  9 24  1  0  0  0  0
 12 25  1  6  0  0  0
 14 26  1  6  0  0  0
  6 27  1  1  0  0  0
M  END
>  <Mol_ID> (254)
4605

>  <Formula> (254)
C20H28O4

>  <MolWeight> (254)
332.43392

>  <Cat> (254)
S9008

>  <Name> (254)
20-Deoxyingenol

>  <Form> (254)
free base

>  <CAS> (254)
54706-99-9

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/08022111552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (255)
4645

>  <Formula> (255)
C9H14ClNO2

>  <MolWeight> (255)
203.66596

>  <Cat> (255)
S5723

>  <Name> (255)
Carvedilol EP IMpurity E

>  <Target> (255)
Others

>  <Form> (255)
free base

>  <CAS> (255)
64464-07-9

>  <URL> (255)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/08022111552D

 36 36  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    5.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4685    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 12  3  1  0  0  0  0
  3  8  1  0  0  0  0
 16  4  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9  5  2  0  0  0  0
 22  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  6  0  0  0
 13 15  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 14 20  1  0  0  0  0
 23 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 22  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 22 25  1  6  0  0  0
 24 23  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 36  1  0  0  0  0
M  END
>  <Mol_ID> (256)
4661

>  <Formula> (256)
C23H30N2O10

>  <MolWeight> (256)
494.4917

>  <Cat> (256)
S5217

>  <Name> (256)
Arformoterol Tartrate

>  <Synonyms> (256)
(R,R)-Formoterol

>  <Target> (256)
Others

>  <Form> (256)
Tartrate

>  <CAS> (256)
200815-49-2

>  <URL> (256)
http://selleckchem.com/products/.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/08022111552D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    9.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531   10.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    4.8083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  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
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (257)
4669

>  <Formula> (257)
C24H28N2O3

>  <MolWeight> (257)
392.49072

>  <Cat> (257)
S5654

>  <Name> (257)
Indacaterol

>  <Synonyms> (257)
N/A

>  <Target> (257)
Adrenergic Receptor

>  <Form> (257)
free base

>  <CAS> (257)
312753-06-3

>  <URL> (257)
http://selleckchem.com/products/indacaterol.html

$$$$
Tamsulosin.cdx
csChFnd80/08022111552D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
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  6 17  1  0  0  0  0
 14 18  2  0  0  0  0
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M  END
>  <Mol_ID> (258)
4682

>  <Formula> (258)
C20H28N2O5S

>  <MolWeight> (258)
408.51172

>  <Cat> (258)
S1435

>  <Name> (258)
Tamsulosin

>  <Target> (258)
alpha1 adrenoreceptor

>  <CAS> (258)
106133-20-4

>  <URL> (258)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$

csChFnd80/08022111552D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 19 21  1  0  0  0  0
A   23
0.5H2O
M  END
>  <Mol_ID> (259)
4690

>  <Formula> (259)
C16H23ClN2O3R

>  <MolWeight> (259)
326.81842

>  <Cat> (259)
S2083

>  <Name> (259)
Procaterol HCl

>  <Synonyms> (259)
OPC-2009

>  <Target> (259)
Adrenergic Receptor

>  <Form> (259)
hydrochloride

>  <CAS> (259)
62929-91-3

>  <URL> (259)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/08022111552D

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 76 29  1  0  0  0  0
 75100  1  0  0  0  0
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M  END
>  <Mol_ID> (260)
4703

>  <Formula> (260)
C72H85N19O18S5

>  <MolWeight> (260)
1664.8868

>  <Cat> (260)
S4354

>  <Name> (260)
Thiostrepton

>  <Synonyms> (260)
Alaninamide, Bryamycin, Thiactin

>  <Target> (260)
Others

>  <Form> (260)
Free Base

>  <CAS> (260)
1393-48-2

>  <URL> (260)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/08022111552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (261)
4709

>  <Formula> (261)
C14H20N2O2

>  <MolWeight> (261)
248.3208

>  <Cat> (261)
S4406

>  <Name> (261)
Pindolol

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <CAS> (261)
13523-86-9

>  <URL> (261)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/08022111552D

 21 20  0  0  0  0  0  0  0  0999 V2000
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 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (262)
4741

>  <Formula> (262)
C16H26ClNO3

>  <MolWeight> (262)
315.83554

>  <Cat> (262)
S5666

>  <Name> (262)
Moxisylyte hydrochloride

>  <Synonyms> (262)
thymoxamine hydrochloride

>  <Target> (262)
Adrenergic Receptor

>  <Form> (262)
hydrochloride

>  <CAS> (262)
964-52-3

>  <URL> (262)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 22  2  0  0  0  0
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 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (263)
4742

>  <Formula> (263)
C18H24ClNO3

>  <MolWeight> (263)
337.84106

>  <Cat> (263)
S5669

>  <Name> (263)
Isoxsuprine hydrochloride

>  <Synonyms> (263)
N/A

>  <Target> (263)
Adrenergic Receptor

>  <Form> (263)
hydrochloride

>  <CAS> (263)
579-56-6

>  <URL> (263)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/08022111552D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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
  8  9  2  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
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (264)
4749

>  <Formula> (264)
C22H40N2O12S

>  <MolWeight> (264)
556.6242

>  <Cat> (264)
S5683

>  <Name> (264)
Isoproterenol sulfate dihydrate

>  <Synonyms> (264)
N/A

>  <Target> (264)
Adrenergic Receptor

>  <Form> (264)
dihydrate

>  <CAS> (264)
299-95-6

>  <URL> (264)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/08022111552D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    4.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7033    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (265)
4771

>  <Formula> (265)
C13H16N2

>  <MolWeight> (265)
200.27954

>  <Cat> (265)
S5727

>  <Name> (265)
Tetryzoline

>  <Synonyms> (265)
Tetrahydrozoline

>  <Target> (265)
Adrenergic Receptor

>  <Form> (265)
Free Base

>  <CAS> (265)
84-22-0

>  <URL> (265)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/08022111552D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (266)
4772

>  <Formula> (266)
C12H19ClN2O4

>  <MolWeight> (266)
290.74326

>  <Cat> (266)
S5734

>  <Name> (266)
Midodrine hydrochloride

>  <Synonyms> (266)
N/A

>  <Target> (266)
Adrenergic Receptor

>  <Form> (266)
Hydrochloride

>  <CAS> (266)
43218-56-0

>  <URL> (266)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/08022111552D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (267)
4773

>  <Formula> (267)
C12H18N2O4

>  <MolWeight> (267)
254.28232

>  <Cat> (267)
S5735

>  <Name> (267)
Midodrine

>  <Synonyms> (267)
N/A

>  <Target> (267)
Adrenergic Receptor

>  <Form> (267)
Free Base

>  <CAS> (267)
42794-76-3

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

$$$$

csChFnd80/08022111552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1028    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    2.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3186    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5430    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (268)
4776

>  <Formula> (268)
C22H25F2NO4

>  <MolWeight> (268)
405.4350064

>  <Cat> (268)
S5739

>  <Name> (268)
Nebivolol

>  <Synonyms> (268)
Bystolic

>  <Target> (268)
Adrenergic Receptor

>  <Form> (268)
Free Base

>  <CAS> (268)
118457-14-0

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

$$$$

csChFnd80/08022111552D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (269)
4786

>  <Formula> (269)
C8H12ClNO3

>  <MolWeight> (269)
205.63878

>  <Cat> (269)
S5750

>  <Name> (269)
DL-Norepinephrine hydrochloride

>  <Synonyms> (269)
noradrenaline hydrochloride

>  <Target> (269)
Adrenergic Receptor

>  <Form> (269)
hydrochloride

>  <CAS> (269)
55-27-6

>  <URL> (269)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/08022111552D

 50 56  0  0  0  0  0  0  0  0999 V2000
   10.2247    5.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0371    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5834    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7264    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184    4.6469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9204    5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4481    6.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3260    5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8362    7.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1662    6.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2346    4.9527    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
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 11 12  1  0  0  0  0
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 13 14  1  1  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
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 45 48  1  0  0  0  0
 41 49  1  1  0  0  0
 42 50  1  6  0  0  0
M  END
>  <Mol_ID> (270)
4787

>  <Formula> (270)
C34H41N5O8S

>  <MolWeight> (270)
679.78304

>  <Cat> (270)
S5751

>  <Name> (270)
Dihydroergotamine Mesylate 

>  <Synonyms> (270)
Dihydroergotamine mesilate

>  <Target> (270)
Adrenergic Receptor

>  <Form> (270)
Mesylate 

>  <CAS> (270)
6190-39-2

>  <URL> (270)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/08022111552D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (271)
4802

>  <Formula> (271)
C19H27N5O4

>  <MolWeight> (271)
389.44878

>  <Cat> (271)
S5766

>  <Name> (271)
Alfuzosin

>  <Synonyms> (271)
N/A

>  <Target> (271)
Adrenergic Receptor

>  <Form> (271)
Free Base

>  <CAS> (271)
81403-80-7

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

$$$$

csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3314    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (272)
4804

>  <Formula> (272)
C17H22BrNO4

>  <MolWeight> (272)
384.26488

>  <Cat> (272)
S5768

>  <Name> (272)
Fenoterol hydrobromide

>  <Synonyms> (272)
Phenoterol hydrobromide

>  <Target> (272)
Adrenergic Receptor

>  <Form> (272)
hydrobromide

>  <CAS> (272)
1944-12-3

>  <URL> (272)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/08022111552D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5694    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  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 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (273)
4805

>  <Formula> (273)
C17H21NO4

>  <MolWeight> (273)
303.35294

>  <Cat> (273)
S5769

>  <Name> (273)
Fenoterol

>  <Synonyms> (273)
Phenoterol

>  <Target> (273)
Adrenergic Receptor

>  <Form> (273)
Free Base

>  <CAS> (273)
13392-18-2 

>  <URL> (273)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/08022111552D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  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  2  0  0  0  0
M  END
>  <Mol_ID> (274)
4806

>  <Formula> (274)
C6H11NOS2

>  <MolWeight> (274)
177.28764

>  <Cat> (274)
S5771

>  <Name> (274)
sulforaphane

>  <Synonyms> (274)
N/A

>  <Target> (274)
Nrf2

>  <Form> (274)
Free Base

>  <CAS> (274)
4478-93-7

>  <URL> (274)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/08022111552D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (275)
4811

>  <Formula> (275)
C16H25NO4

>  <MolWeight> (275)
295.374

>  <Cat> (275)
S5778

>  <Name> (275)
Esmolol

>  <Synonyms> (275)
N/A

>  <Target> (275)
Adrenergic Receptor

>  <Form> (275)
Free Base

>  <CAS> (275)
81147-92-4

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

$$$$

csChFnd80/08022111552D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 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
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  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
M  END
>  <Mol_ID> (276)
4813

>  <Formula> (276)
C19H21N5O4

>  <MolWeight> (276)
383.40114

>  <Cat> (276)
S5780

>  <Name> (276)
Prazosin

>  <Synonyms> (276)
N/A

>  <Target> (276)
Adrenergic Receptor

>  <Form> (276)
Free Base

>  <CAS> (276)
19216-56-9

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

$$$$

csChFnd80/08022111552D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (277)
4815

>  <Formula> (277)
C23H25N5O5

>  <MolWeight> (277)
451.4751

>  <Cat> (277)
S5782

>  <Name> (277)
Doxazosin

>  <Synonyms> (277)
N/A

>  <Target> (277)
Adrenergic Receptor

>  <Form> (277)
Free Base

>  <CAS> (277)
74191-85-8

>  <URL> (277)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/08022111552D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.4118    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    5.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7163    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4170    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2427    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2126    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (278)
4818

>  <Formula> (278)
C31H44N2O5S

>  <MolWeight> (278)
556.75646

>  <Cat> (278)
S5787

>  <Name> (278)
Dronedarone

>  <Synonyms> (278)
SR33589

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <CAS> (278)
141626-36-0

>  <URL> (278)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/08022111552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (279)
4819

>  <Formula> (279)
C16H17BrN2S

>  <MolWeight> (279)
349.28858

>  <Cat> (279)
S5791

>  <Name> (279)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (279)
N/A

>  <Target> (279)
p53

>  <Form> (279)
hydrobromide 

>  <CAS> (279)
511296-88-1

>  <URL> (279)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08022111552D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (280)
4826

>  <Formula> (280)
C15H24ClNO2

>  <MolWeight> (280)
285.80956

>  <Cat> (280)
S5802

>  <Name> (280)
Alprenolol hydrochloride

>  <Synonyms> (280)
N/A

>  <Target> (280)
Adrenergic Receptor

>  <Form> (280)
Hydrochloride

>  <CAS> (280)
13707-88-5

>  <URL> (280)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/08022111552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    1.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (281)
4858

>  <Formula> (281)
C18H13F2N3O3S

>  <MolWeight> (281)
389.3759264

>  <Cat> (281)
S8776

>  <Name> (281)
WM-1119

>  <Synonyms> (281)
N/A

>  <Target> (281)
Histone Acetyltransf

>  <Form> (281)
Free Base

>  <CAS> (281)
2055397-28-7

>  <URL> (281)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/08022111552D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0399    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3524    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Mol_ID> (282)
4861

>  <Formula> (282)
C29H25N3O4S

>  <MolWeight> (282)
511.5915

>  <Cat> (282)
S8790

>  <Name> (282)
ML385

>  <Synonyms> (282)
N/A

>  <Target> (282)
Nrf2

>  <Form> (282)
Free Base

>  <CAS> (282)
846557-71-9

>  <URL> (282)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/08022111552D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5607    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (283)
4865

>  <Formula> (283)
C17H11NO7

>  <MolWeight> (283)
341.27174

>  <Cat> (283)
S9193

>  <Name> (283)
Aristolochic acid A

>  <Synonyms> (283)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
313-67-7

>  <URL> (283)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/08022111552D

 49 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (284)
4888

>  <Formula> (284)
C36H60N2O8S

>  <MolWeight> (284)
680.9352

>  <Cat> (284)
S9470

>  <Name> (284)
Penbutolol Sulfate

>  <Synonyms> (284)
N/A

>  <Target> (284)
N/A

>  <Form> (284)
Sulfate

>  <CAS> (284)
38363-32-5

>  <URL> (284)
N/A

$$$$

csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
4908

>  <Formula> (285)
C8H11NO3

>  <MolWeight> (285)
169.17784

>  <Cat> (285)
S9507

>  <Name> (285)
(?)-Norepinephrine

>  <Synonyms> (285)
Arterenol, Levarterenol

>  <Target> (285)
Adrenergic Receptor

>  <Form> (285)
Free Base

>  <CAS> (285)
51-41-2

>  <URL> (285)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/08022111552D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (286)
4909

>  <Formula> (286)
C11H10BrN5

>  <MolWeight> (286)
292.1346

>  <Cat> (286)
S9508

>  <Name> (286)
Brimonidine

>  <Synonyms> (286)
Bromoxidine, UK 14304

>  <Target> (286)
Adrenergic Receptor

>  <Form> (286)
Free Base

>  <CAS> (286)
59803-98-4

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

$$$$

csChFnd80/08022111552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (287)
4918

>  <Formula> (287)
C17H24BrNO4

>  <MolWeight> (287)
386.28076

>  <Cat> (287)
S9560

>  <Name> (287)
Anisodamine Hydrobromide

>  <Synonyms> (287)
6-Hydroxyhyoscyamine 

>  <Target> (287)
Immunology & Inflamm

>  <Form> (287)
Hydrobromide

>  <CAS> (287)
55449-49-5

>  <URL> (287)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/08022111552D

 59 65  0  0  0  0  0  0  0  0999 V2000
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5191

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dBET6

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N/A

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Epigenetic Reader Do

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free base

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1950634-92-0

>  <URL> (288)
http://www.selleck.cn/products/dbet6.html

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csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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C13H8Cl2N2O4

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S3030

>  <Name> (289)
Niclosamide

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Niclocide

>  <Target> (289)
STAT

>  <Form> (289)
Free Base

>  <CAS> (289)
50-65-7

>  <URL> (289)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08022111552D

 15 15  0  0  0  0  0  0  0  0999 V2000
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5269

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C9H11NO5

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S3041

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Droxidopa

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L-DOPS

>  <Target> (290)
Adrenergic Receptor

>  <Form> (290)
Free Base

>  <CAS> (290)
23651-95-8

>  <URL> (290)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/08022111552D

 16 15  0  0  0  0  0  0  0  0999 V2000
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5304

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C12H19Cl2NO

>  <MolWeight> (291)
264.19136

>  <Cat> (291)
S6407

>  <Name> (291)
Tulobuterol hydrochloride

>  <Synonyms> (291)
N/A

>  <Target> (291)
Adrenergic Receptor

>  <Form> (291)
hydrochloride

>  <CAS> (291)
56776-01-3

>  <URL> (291)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/08022111552D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
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M  END
>  <Mol_ID> (292)
5309

>  <Formula> (292)
C32H36N2O3

>  <MolWeight> (292)
496.63984

>  <Cat> (292)
S6413

>  <Name> (292)
fexaramine

>  <Synonyms> (292)
N/A

>  <Target> (292)
FXR

>  <Form> (292)
Free Base

>  <CAS> (292)
574013-66-4

>  <URL> (292)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/08022111552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
5338

>  <Formula> (293)
C18H22N2O2

>  <MolWeight> (293)
298.37948

>  <Cat> (293)
S6447

>  <Name> (293)
Carazolol

>  <Synonyms> (293)
N/A

>  <Target> (293)
Adrenergic Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
57775-29-8

>  <URL> (293)
http://www.selleck.cn/products/carazolol.html

$$$$

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>  <Mol_ID> (294)
6640

>  <Formula> (294)
C30H48N2O12

>  <MolWeight> (294)
628.70832

>  <Cat> (294)
S3153

>  <Name> (294)
levalbuterol tartrate

>  <Synonyms> (294)
N/A

>  <Target> (294)
Adrenergic Receptor

>  <Form> (294)
tartrate

>  <CAS> (294)
661464-94-4

>  <URL> (294)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

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M  END
>  <Mol_ID> (295)
6646

>  <Formula> (295)
C27H29F3O6S

>  <MolWeight> (295)
538.5757696

>  <Cat> (295)
S6487

>  <Name> (295)
fluticasone furoate

>  <Synonyms> (295)
GW685698

>  <Target> (295)
Adrenergic Receptor

>  <Form> (295)
free base

>  <CAS> (295)
397864-44-7

>  <URL> (295)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

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>  <Mol_ID> (296)
6724

>  <Formula> (296)
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>  <MolWeight> (296)
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>  <Cat> (296)
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>  <Name> (296)
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>  <Synonyms> (296)
N/A

>  <Target> (296)
Bcl-6

>  <Form> (296)
free base

>  <CAS> (296)
2166387-64-8

>  <URL> (296)
http://www.selleck.cn/products/bi-3812.html

$$$$

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AhR

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free base

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2162982-11-6

>  <URL> (297)
http://www.selleck.cn/products/bay-218.html

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PDM2

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N/A

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AhR

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688348-25-6

>  <URL> (298)
http://www.selleck.cn/products/pdm2.html

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6764

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C9H11Cl3N4

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S6583

>  <Name> (299)
Apraclonidine HCl

>  <Synonyms> (299)
Iopidine HCl

>  <Target> (299)
Adrenergic Receptor

>  <Form> (299)
Hydrochloride

>  <CAS> (299)
73218-79-8

>  <URL> (299)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

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6772

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C14H11NO2S

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257.30764

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S6607

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YL-109

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
Free Base

>  <CAS> (300)
36341-25-0

>  <URL> (300)
http://www.selleck.cn/products/yl-109.html

$$$$

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6824

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C25H19N5OS2

>  <MolWeight> (301)
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>  <Cat> (301)
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>  <Name> (301)
Inauhzin

>  <Synonyms> (301)
N/A

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Sirtuin

>  <Form> (301)
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>  <CAS> (301)
309271-94-1

>  <URL> (301)
http://www.selleck.cn/products/inauhzin.html

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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
  2 11  1  0  0  0  0
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  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (302)
6899

>  <Formula> (302)
C18H26O5

>  <MolWeight> (302)
322.39604

>  <Cat> (302)
S6674

>  <Name> (302)
Cytosporone B

>  <Synonyms> (302)
N/A

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <CAS> (302)
321661-62-5

>  <URL> (302)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/08022111552D

 22 23  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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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
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  7 22  1  0  0  0  0
M  END
>  <Mol_ID> (303)
6907

>  <Formula> (303)
C19H18O3

>  <MolWeight> (303)
294.34442

>  <Cat> (303)
S6769

>  <Name> (303)
curcumin analog compound C1

>  <Synonyms> (303)
Curcumin analog compound C1

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <CAS> (303)
39777-61-2

>  <URL> (303)
http://www.selleck.cn/products/curcumin-analog-compound-c1.html

$$$$

csChFnd80/08022111552D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.6225    5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    8.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   12.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    1.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7772   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   12.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
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 25 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (304)
6909

>  <Formula> (304)
C28H38N4O3

>  <MolWeight> (304)
478.62632

>  <Cat> (304)
S8812

>  <Name> (304)
CM272(CM-272)

>  <Synonyms> (304)
N/A

>  <Target> (304)
DNA Methyltransferase

>  <Form> (304)
Free Base

>  <CAS> (304)
1846570-31-7

>  <URL> (304)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/08022111552D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   10.9115   10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
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 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
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 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
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 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  1  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
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 37 39  2  0  0  0  0
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 40 37  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
6925

>  <Formula> (305)
C28H34O14

>  <MolWeight> (305)
594.56116

>  <Cat> (305)
S9235

>  <Name> (305)
Didymin

>  <Synonyms> (305)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (305)
p53

>  <Form> (305)
Free Base

>  <CAS> (305)
14259-47-3

>  <URL> (305)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/08022111552D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (306)
6957

>  <Formula> (306)
C12H15N3O6

>  <MolWeight> (306)
297.264

>  <Cat> (306)
S2427

>  <Name> (306)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (306)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (306)
p53

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2451-62-9

>  <URL> (306)
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>  <Mol_ID> (307)
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>  <Synonyms> (307)
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>  <Target> (307)
KLF

>  <Form> (307)
Free Base

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no cas

>  <URL> (307)
http://www.selleckchem.com/products/sr18662.html

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6966

>  <Formula> (308)
C16H14Cl2N8O

>  <MolWeight> (308)
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>  <Cat> (308)
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AS2863619

>  <Synonyms> (308)
N/A

>  <Target> (308)
CDK

>  <Form> (308)
Free Base

>  <CAS> (308)
2241300-51-4

>  <URL> (308)
http://www.selleckchem.com/products/as2863619.html

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csChFnd80/08022111552D

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>  <Mol_ID> (309)
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>  <Formula> (309)
C15H11ClF3NO

>  <MolWeight> (309)
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>  <Cat> (309)
S8951

>  <Name> (309)
TED-347

>  <Synonyms> (309)
N/A

>  <Target> (309)
Hippo pathway

>  <Form> (309)
Free Base

>  <CAS> (309)
2378626-29-8

>  <URL> (309)
http://www.selleckchem.com/products/ted-347.html

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>  <Mol_ID> (310)
6974

>  <Formula> (310)
C26H23N5O2

>  <MolWeight> (310)
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>  <Cat> (310)
S8961

>  <Name> (310)
Alobresib (GS-5829)

>  <Synonyms> (310)
N/A

>  <Target> (310)
Epigenetic Reader Do

>  <Form> (310)
Free Base

>  <CAS> (310)
1637771-14-2

>  <URL> (310)
http://www.selleckchem.com/products/alobresib.html

$$$$

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>  <Mol_ID> (311)
6976

>  <Formula> (311)
C25H25N3O2

>  <MolWeight> (311)
399.4849

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>  <Synonyms> (311)
N/A

>  <Target> (311)
Others

>  <Form> (311)
Free Base

>  <CAS> (311)
353519-63-8

>  <URL> (311)
http://www.selleckchem.com/products/hlm006474.html

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csChFnd80/08022111552D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
6981

>  <Formula> (312)
C18H18ClN5O3

>  <MolWeight> (312)
387.82022

>  <Cat> (312)
S8995

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>  <Synonyms> (312)
N/A

>  <Target> (312)
AhR

>  <Form> (312)
Free Base

>  <CAS> (312)
2242464-44-2

>  <URL> (312)
http://www.selleckchem.com/products/bay-2416964.html

$$$$

csChFnd80/08022111552D

 29 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (313)
7000

>  <Formula> (313)
C25H20N2O2

>  <MolWeight> (313)
380.4385

>  <Cat> (313)
S6785

>  <Name> (313)
DIM-C-pPhCO2Me

>  <Synonyms> (313)
N/A

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <CAS> (313)
151358-48-4

>  <URL> (313)
http://www.selleckchem.com/products/dim-c-pphco2me.html

$$$$

csChFnd80/08022111552D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (314)
7001

>  <Formula> (314)
C17H11BrFN3O2

>  <MolWeight> (314)
388.1905432

>  <Cat> (314)
S6786

>  <Name> (314)
ERK5-IN-2

>  <Synonyms> (314)
N/A

>  <Target> (314)
ERK

>  <Form> (314)
Free Base

>  <CAS> (314)
1888305-96-1

>  <URL> (314)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/08022111552D

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>  <Mol_ID> (315)
7009

>  <Formula> (315)
C23H18N2O

>  <MolWeight> (315)
338.40182

>  <Cat> (315)
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>  <Name> (315)
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>  <Synonyms> (315)
C-DIM8, CDIM8

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
151358-47-3

>  <URL> (315)
http://www.selleckchem.com/products/dim-c-pphoh.html

$$$$

csChFnd80/08022111552D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (316)
7031

>  <Formula> (316)
C21H16ClFN2O3S

>  <MolWeight> (316)
430.8797432

>  <Cat> (316)
S8954

>  <Name> (316)
STING agonist-1 (G10)

>  <Synonyms> (316)
N/A

>  <Target> (316)
STING

>  <Form> (316)
Free Base

>  <CAS> (316)
702662-50-8

>  <URL> (316)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

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csChFnd80/08022111552D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2 12  2  0  0  0  0
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 18 21  2  0  0  0  0
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>  <Mol_ID> (317)
7035

>  <Formula> (317)
C19H18N4O4

>  <MolWeight> (317)
366.37062

>  <Cat> (317)
S0103

>  <Name> (317)
ML327

>  <Synonyms> (317)
N/A

>  <Target> (317)
c-Myc

>  <Form> (317)
Free Base

>  <CAS> (317)
1883510-31-3

>  <URL> (317)
http://www.selleckchem.com/products/ml327.html

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csChFnd80/08022111552D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 11  8  2  0  0  0  0
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M  END
>  <Mol_ID> (318)
7041

>  <Formula> (318)
C15H9Cl2F3

>  <MolWeight> (318)
317.1331696

>  <Cat> (318)
S0154

>  <Name> (318)
CAY10465

>  <Synonyms> (318)
N/A

>  <Target> (318)
AhR

>  <Form> (318)
Free Base

>  <CAS> (318)
688348-33-6

>  <URL> (318)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/08022111552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (319)
7043

>  <Formula> (319)
C17H19N3O2

>  <MolWeight> (319)
297.35166

>  <Cat> (319)
S0184

>  <Name> (319)
XY1

>  <Synonyms> (319)
N/A

>  <Target> (319)
PRMT

>  <Form> (319)
Free Base

>  <CAS> (319)
1624117-53-8

>  <URL> (319)
http://www.selleckchem.com/products/xy1.html

$$$$

csChFnd80/08022111552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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7064

>  <Formula> (320)
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>  <MolWeight> (320)
320.2043

>  <Cat> (320)
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SB?4

>  <Synonyms> (320)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (320)
TGF-beta/Smad

>  <Form> (320)
Free Base

>  <CAS> (320)
100874-08-6

>  <URL> (320)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/08022111552D

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    9.6922    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
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 12 14  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (321)
7086

>  <Formula> (321)
C14H18BrN3O2

>  <MolWeight> (321)
340.21562

>  <Cat> (321)
S6833

>  <Name> (321)
BCI-121

>  <Synonyms> (321)
N/A

>  <Target> (321)
SMYD

>  <Form> (321)
Free Base

>  <CAS> (321)
432529-82-3

>  <URL> (321)
http://www.selleckchem.com/products/bcl-121.html

$$$$

csChFnd80/08022111552D

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  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
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (322)
7123

>  <Formula> (322)
C14H20ClNO2

>  <MolWeight> (322)
269.7671

>  <Cat> (322)
S0116

>  <Name> (322)
Piperoxan hydrochloride

>  <Target> (322)
Adrenergic Receptor

>  <Form> (322)
hydrochloride

>  <CAS> (322)
135-87-5

>  <URL> (322)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/08022111552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 14 16  1  0  0  0  0
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 18 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (323)
7145

>  <Formula> (323)
C21H19N3O2S2

>  <MolWeight> (323)
409.52446

>  <Cat> (323)
S0294

>  <Name> (323)
HSF1A

>  <Target> (323)
HSP (HSP90)

>  <Form> (323)
free base

>  <CAS> (323)
1196723-93-9

>  <URL> (323)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/08022111552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (324)
7166

>  <Formula> (324)
C21H24N2O2

>  <MolWeight> (324)
336.42746

>  <Cat> (324)
S0507

>  <Name> (324)
CBL0137

>  <Target> (324)
NF-¦ÊB

>  <Form> (324)
free base

>  <CAS> (324)
1197996-80-7

>  <URL> (324)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/08022111552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 10  1  1  0  0  0  0
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 13 15  1  0  0  0  0
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 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (325)
7174

>  <Formula> (325)
C23H40N2O3

>  <MolWeight> (325)
392.5753

>  <Cat> (325)
S0752

>  <Name> (325)
AUDA

>  <Target> (325)
Epoxide Hydrolase

>  <Form> (325)
free base

>  <CAS> (325)
479413-70-2

>  <URL> (325)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/08022111552D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (326)
7179

>  <Formula> (326)
C15H13Cl2NO3

>  <MolWeight> (326)
326.17462

>  <Cat> (326)
S0790

>  <Name> (326)
CADD522

>  <Target> (326)
RUNX

>  <Form> (326)
free base

>  <CAS> (326)
199735-88-1

>  <URL> (326)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/08022111552D

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M  END
>  <Mol_ID> (327)
7180

>  <Formula> (327)
C28H29NO6

>  <MolWeight> (327)
475.53296

>  <Cat> (327)
S0818

>  <Name> (327)
STAT3-IN-1

>  <Target> (327)
STAT

>  <Form> (327)
free base

>  <CAS> (327)
2059952-75-7

>  <URL> (327)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/08022111552D

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>  <Mol_ID> (328)
7186

>  <Formula> (328)
C30H48O7

>  <MolWeight> (328)
520.69792

>  <Cat> (328)
S0949

>  <Name> (328)
Cucurbitacin IIb

>  <Target> (328)
STAT

>  <Form> (328)
free base

>  <CAS> (328)
50298-90-3

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

$$$$

csChFnd80/08022111552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (329)
7191

>  <Formula> (329)
C18H21N3OS

>  <MolWeight> (329)
327.44384

>  <Cat> (329)
S2176

>  <Name> (329)
Tenovin-3

>  <Target> (329)
Sirtuin

>  <Form> (329)
free base

>  <CAS> (329)
1011301-27-1

>  <URL> (329)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/08022111552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (330)
7196

>  <Formula> (330)
C10H14O

>  <MolWeight> (330)
150.21756

>  <Cat> (330)
S3205

>  <Name> (330)
Perillaldehyde

>  <Target> (330)
AhR

>  <Form> (330)
free base

>  <CAS> (330)
18031-40-8

>  <URL> (330)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/08022111552D

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    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (331)
7206

>  <Formula> (331)
C7H14O6

>  <MolWeight> (331)
194.18246

>  <Cat> (331)
S3223

>  <Name> (331)
L-Quebrachitol

>  <Target> (331)
TGF-beta/Smad

>  <Form> (331)
free base

>  <CAS> (331)
642-38-6

>  <URL> (331)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/08022111552D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (332)
7218

>  <Formula> (332)
C18H20O5

>  <MolWeight> (332)
316.3484

>  <Cat> (332)
S3242

>  <Name> (332)
Loureirin B

>  <Target> (332)
PAI-1

>  <Form> (332)
free base

>  <CAS> (332)
119425-90-0

>  <URL> (332)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/08022111552D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    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  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 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 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  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
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 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (333)
7239

>  <Formula> (333)
C27H30O15

>  <MolWeight> (333)
594.5181

>  <Cat> (333)
S3267

>  <Name> (333)
Kaempferol-3-O-rutinoside

>  <Target> (333)
Apoptosis related

>  <Form> (333)
free base

>  <CAS> (333)
17650-84-9

>  <URL> (333)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/08022111552D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (334)
7246

>  <Formula> (334)
C12H16O4

>  <MolWeight> (334)
224.25304

>  <Cat> (334)
S3275

>  <Name> (334)
Senkyunolide I

>  <Target> (334)
ERK

>  <Form> (334)
free base

>  <CAS> (334)
94596-28-8

>  <URL> (334)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/08022111552D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (335)
7260

>  <Formula> (335)
C17H24O2

>  <MolWeight> (335)
260.37126

>  <Cat> (335)
S3292

>  <Name> (335)
Falcarindiol

>  <Target> (335)
NOS

>  <Form> (335)
free base

>  <CAS> (335)
225110-25-8

>  <URL> (335)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/08022111552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (336)
7262

>  <Formula> (336)
C16H17NO3

>  <MolWeight> (336)
271.31108

>  <Cat> (336)
S3294

>  <Name> (336)
Demethyl-Coclaurine

>  <Target> (336)
Adrenergic Receptor

>  <Form> (336)
free base

>  <CAS> (336)
5843-65-2

>  <URL> (336)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/08022111552D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    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
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 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 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (337)
7269

>  <Formula> (337)
C25H24O12

>  <MolWeight> (337)
516.45086

>  <Cat> (337)
S3301

>  <Name> (337)
Cynarin

>  <Target> (337)
CD markers

>  <Form> (337)
free base

>  <CAS> (337)
30964-13-7

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

$$$$

csChFnd80/08022111552D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2205    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7934    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0795    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.1058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8670    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (338)
7279

>  <Formula> (338)
C9H10N2O5

>  <MolWeight> (338)
226.1861

>  <Cat> (338)
S6345

>  <Name> (338)
3-Nitro-L-tyrosine

>  <Target> (338)
Adrenergic Receptor

>  <Form> (338)
free base

>  <CAS> (338)
621-44-3

>  <URL> (338)
http://www.selleckchem.com/products/3-nitro-l-tyrosine.html

$$$$

csChFnd80/08022111552D

 37 39  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 C   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
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 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 22  1  0  0  0  0
 25 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (339)
7294

>  <Formula> (339)
C28H23Cl5N2O2

>  <MolWeight> (339)
596.75942

>  <Cat> (339)
S6851

>  <Name> (339)
RA-190

>  <Target> (339)
Proteasome

>  <Form> (339)
free base

>  <CAS> (339)
1617495-03-0

>  <URL> (339)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/08022111552D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 F   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
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 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
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 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
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 22 26  1  0  0  0  0
 16 24  1  0  0  0  0
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M  END
>  <Mol_ID> (340)
7311

>  <Formula> (340)
C15H13F3N6O2

>  <MolWeight> (340)
366.2979296

>  <Cat> (340)
S6893

>  <Name> (340)
PIN1 inhibitor API-1

>  <Target> (340)
DNA/RNA Synthesis

>  <Form> (340)
free base

>  <CAS> (340)
680622-70-2

>  <URL> (340)
http://www.selleckchem.com/products/pin1-inhibitor-api-1.html

$$$$

csChFnd80/08022111552D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5766    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4263    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6388    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8512    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (341)
7335

>  <Formula> (341)
C26H16ClF9N2O2

>  <MolWeight> (341)
594.8560688

>  <Cat> (341)
S8905

>  <Name> (341)
MYCi361

>  <Target> (341)
c-Myc

>  <Form> (341)
free base

>  <CAS> (341)
2289690-31-7

>  <URL> (341)
http://www.selleckchem.com/products/myci361.html

$$$$

csChFnd80/08022111552D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   13.0636    5.6413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1512    6.1538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 15 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
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 31 33  2  0  0  0  0
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (342)
7336

>  <Formula> (342)
C25H16Cl2F6N2O2

>  <MolWeight> (342)
561.3031592

>  <Cat> (342)
S8906

>  <Name> (342)
MYCi975

>  <Target> (342)
c-Myc

>  <Form> (342)
free base

>  <CAS> (342)
2289691-01-4

>  <URL> (342)
http://www.selleckchem.com/products/myci975.html

$$$$

csChFnd80/08022111552D

 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
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  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
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  6  9  1  0  0  0  0
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 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (343)
7385

>  <Formula> (343)
C23H26N4O

>  <MolWeight> (343)
374.47874

>  <Cat> (343)
S0533

>  <Name> (343)
TLX agonist 1

>  <Synonyms> (343)
CCRP2, SUN23314

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <CAS> (343)
958323-31-4

>  <URL> (343)
https://www.selleckchem.com/products/tlx-agonist-1.html

$$$$

csChFnd80/08022111552D

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.0069    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
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  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
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 13 14  1  0  0  0  0
 15 19  2  0  0  0  0
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 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (344)
7467

>  <Formula> (344)
C16H12N2O4S

>  <MolWeight> (344)
328.34248

>  <Cat> (344)
S0145

>  <Name> (344)
ML329

>  <Synonyms> (344)
N/A

>  <Target> (344)
others

>  <Form> (344)
Free Base

>  <CAS> (344)
19992-50-8

>  <URL> (344)
https://www.selleckchem.com/products/ml329.html

$$$$

csChFnd80/08022111552D

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>  <Mol_ID> (345)
7471

>  <Formula> (345)
C24H20N2O

>  <MolWeight> (345)
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C-DIM5

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DIM-C-pPhOCH3

>  <Target> (345)
Nur77. apoptosis related

>  <Form> (345)
Free Base

>  <CAS> (345)
33985-68-1

>  <URL> (345)
https://www.selleckchem.com/products/c-dim5.html

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csChFnd80/08022111552D

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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (346)
7475

>  <Formula> (346)
C16H15ClO2

>  <MolWeight> (346)
274.7421

>  <Cat> (346)
S0155

>  <Name> (346)
PDM-11

>  <Synonyms> (346)
N/A

>  <Target> (346)
AhR

>  <Form> (346)
Free Base

>  <CAS> (346)
1032508-03-4

>  <URL> (346)
https://www.selleckchem.com/products/pdm11.html

$$$$

csChFnd80/08022111552D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (347)
7490

>  <Formula> (347)
C19H11N3OS2

>  <MolWeight> (347)
361.44014

>  <Cat> (347)
S0289

>  <Name> (347)
KIN1148

>  <Synonyms> (347)
N/A

>  <Target> (347)
anti-infection

>  <Form> (347)
Free Base

>  <CAS> (347)
1428729-56-9

>  <URL> (347)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/08022111552D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (348)
7542

>  <Formula> (348)
C20H25ClN4O2

>  <MolWeight> (348)
388.8911

>  <Cat> (348)
S0989

>  <Name> (348)
ML-180

>  <Synonyms> (348)
SR1848

>  <Target> (348)
others

>  <Form> (348)
Free Base

>  <CAS> (348)
863588-32-3

>  <URL> (348)
https://www.selleckchem.com/products/ml-180.html

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 31 35  0  0  0  0  0  0  0  0999 V2000
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7696

>  <Formula> (349)
C24H25N7

>  <MolWeight> (349)
411.5022

>  <Cat> (349)
S6926

>  <Name> (349)
GNF351

>  <Synonyms> (349)
N/A

>  <Target> (349)
AhR

>  <Form> (349)
Free Base

>  <CAS> (349)
1227634-69-6

>  <URL> (349)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/08022111552D

 28 33  0  0  0  0  0  0  0  0999 V2000
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7706

>  <Formula> (350)
C22H14FN5

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S6963

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APTO-253

>  <Synonyms> (350)
LOR-253, LT-253

>  <Target> (350)
c-Myc. KLF. Apoptosis related

>  <Form> (350)
Free Base

>  <CAS> (350)
916151-99-0

>  <URL> (350)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/08022111552D

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>  <Mol_ID> (351)
7712

>  <Formula> (351)
C15H17F3N2O

>  <MolWeight> (351)
298.3034896

>  <Cat> (351)
S8950

>  <Name> (351)
MYF-01-37

>  <Synonyms> (351)
N/A

>  <Target> (351)
YAP

>  <Form> (351)
Free Base

>  <CAS> (351)
unknown

>  <URL> (351)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

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    8.4808    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8746    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
 21 22  2  0  0  0  0
  3 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (354)
7727

>  <Formula> (354)
C19H12N2O

>  <MolWeight> (354)
284.31138

>  <Cat> (354)
S9682

>  <Name> (354)
FICZ

>  <Synonyms> (354)
6-Formylindolo[3,2-b]carbazole

>  <Target> (354)
AhR

>  <Form> (354)
Free Base

>  <CAS> (354)
172922-91-7

>  <URL> (354)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/08022111552D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.8530    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    5.3228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1075    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1075    5.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    6.9826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    6.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075    6.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3075    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7075    5.4028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    0.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    0.0000 F   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
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  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
 14 18  1  0  0  0  0
  5 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 12 19  1  0  0  0  0
  7 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <Mol_ID> (355)
7729

>  <Formula> (355)
C19H11F4N3OS2

>  <MolWeight> (355)
437.4337528

>  <Cat> (355)
S9689

>  <Name> (355)
FDI-6

>  <Synonyms> (355)
NCGC00099374

>  <Target> (355)
FOXM1

>  <Form> (355)
Free Base

>  <CAS> (355)
313380-27-7

>  <URL> (355)
https://www.selleckchem.com/products/fdi-6.html

$$$$

csChFnd80/08022111552D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6472    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    3.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (356)
7733

>  <Formula> (356)
C17H18O2

>  <MolWeight> (356)
254.32362

>  <Cat> (356)
S9700

>  <Name> (356)
Tapinarof

>  <Synonyms> (356)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (356)
AhR. Apoptosis related

>  <Form> (356)
Free Base

>  <CAS> (356)
79338-84-4

>  <URL> (356)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/08022111552D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6350    4.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    4.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    4.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4645    6.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    8.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    4.9515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9100    4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    4.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    4.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5473    4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    2.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    8.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 19  1  1  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
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (357)
7736

>  <Formula> (357)
C19H32N4O11

>  <MolWeight> (357)
492.47758

>  <Cat> (357)
S9709

>  <Name> (357)
Muramyl dipeptide

>  <Synonyms> (357)
MDP

>  <Target> (357)
RUNX

>  <Form> (357)
Free Base

>  <CAS> (357)
53678-77-6

>  <URL> (357)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/08022111552D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.9033    0.0133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    4.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    2.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    2.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5090    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  5  3  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (358)
7748

>  <Formula> (358)
C16H22ClNO2

>  <MolWeight> (358)
295.80438

>  <Cat> (358)
S5981

>  <Name> (358)
S(-)-Propranolol hydrochloride

>  <Synonyms> (358)
Hemangeol, Inderal

>  <Target> (358)
Adrenergic Receptor

>  <Form> (358)
Hydrochloride

>  <CAS> (358)
4199-10-4

>  <URL> (358)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/08022111552D

 39 44  0  0  0  0  0  0  0  0999 V2000
    3.4240    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    7.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9809    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   10.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1073   10.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   12.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    6.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1008    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1959    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25  8  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 27 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (359)
7761

>  <Formula> (359)
C30H32F2N4O3

>  <MolWeight> (359)
534.5968864

>  <Cat> (359)
S9667

>  <Name> (359)
CCS-1477 (CBP-IN-1)

>  <Synonyms> (359)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (359)
Epigenetic Reader Domain

>  <Form> (359)
Free Base

>  <CAS> (359)
2222941-37-7

>  <URL> (359)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/08022111552D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    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
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    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  2  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (360)
7786

>  <Formula> (360)
C20H29N5O3

>  <MolWeight> (360)
387.47596

>  <Cat> (360)
S5965

>  <Name> (360)
Urapidil

>  <Synonyms> (360)
N/A

>  <Target> (360)
Adrenergic Receptor

>  <Form> (360)
Free Base

>  <CAS> (360)
34661-75-1

>  <URL> (360)
http://www.selleckchem.com/products/urapidil.html

$$$$

csChFnd80/08022111552D

 33 30  0  0  0  0  0  0  0  0999 V2000
    7.1141    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662    7.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0538    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9662    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (361)
7796

>  <Formula> (361)
C20H32N2O11

>  <MolWeight> (361)
476.47488

>  <Cat> (361)
S5954

>  <Name> (361)
L-(-)-¦Á-Methyldopa hydrate

>  <Synonyms> (361)
Methyldopa hydrate, MK-351 hydrate

>  <Target> (361)
Adrenergic Receptor

>  <Form> (361)
Hydrate

>  <CAS> (361)
41372-08-1

>  <URL> (361)
http://www.selleckchem.com/products/l-a-methyldopa-hydrate.html

$$$$

csChFnd80/08022111552D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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
M  END
>  <Mol_ID> (362)
7811

>  <Formula> (362)
C8H8Cl2N4

>  <MolWeight> (362)
231.08192

>  <Cat> (362)
S4481

>  <Name> (362)
Guanabenz

>  <Synonyms> (362)
GBZ, GA, Wytensin, Wy-8678

>  <Target> (362)
Adrenergic Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
5051-62-7

>  <URL> (362)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/08022111552D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    6.0623    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
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 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (363)
7820

>  <Formula> (363)
C21H27NO3

>  <MolWeight> (363)
341.44398

>  <Cat> (363)
S5789

>  <Name> (363)
Propafenone

>  <Synonyms> (363)
SA-79

>  <Target> (363)
Sodium Channel

>  <Form> (363)
Free Base

>  <CAS> (363)
54063-53-5

>  <URL> (363)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/08022111552D

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  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (364)
7838

>  <Formula> (364)
C14H12O3

>  <MolWeight> (364)
228.24328

>  <Cat> (364)
S3168

>  <Name> (364)
cis-Resveratrol

>  <Synonyms> (364)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (364)
Nrf2

>  <Form> (364)
Free Base

>  <CAS> (364)
61434-67-1

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

$$$$

csChFnd80/08022111552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (365)
7851

>  <Formula> (365)
C19H14F2N2O3

>  <MolWeight> (365)
356.3228664

>  <Cat> (365)
S9721

>  <Name> (365)
ASLAN003 

>  <Synonyms> (365)
LAS 186323

>  <Target> (365)
Dehydrogenase

>  <Form> (365)
Free Base

>  <CAS> (365)
1035688-66-4

>  <URL> (365)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/08022111552D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 13 26  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (366)
7869

>  <Formula> (366)
C25H24N2O4

>  <MolWeight> (366)
416.46906

>  <Cat> (366)
S9807

>  <Name> (366)
EN4

>  <Synonyms> (366)
N/A

>  <Target> (366)
Myc

>  <Form> (366)
Free Base

>  <CAS> (366)
1197824-15-9

>  <URL> (366)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/08022111552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
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  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
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 17 21  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (367)
7891

>  <Formula> (367)
C23H23NO4S

>  <MolWeight> (367)
409.49802

>  <Cat> (367)
S3913

>  <Name> (367)
Pimethixene maleate

>  <Synonyms> (367)
Pimetixene maleate

>  <Target> (367)
5-HT Receptor

>  <Form> (367)
Maleate

>  <CAS> (367)
13187-06-9

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

$$$$

csChFnd80/08022111552D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   10.0300    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    6.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
 23  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (368)
7909

>  <Formula> (368)
C21H23Cl3FN5O

>  <MolWeight> (368)
486.7976232

>  <Cat> (368)
S5190

>  <Name> (368)
Crizotinib hydrochloride

>  <Synonyms> (368)
Xalkori, PF-02341066 hydrochloride

>  <Target> (368)
c-Met

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
1415560-69-8

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

$$$$

csChFnd80/08022111552D

 53 58  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 27 36  2  0  0  0  0
  9 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 39 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
M  END
>  <Mol_ID> (369)
7974

>  <Formula> (369)
C40H42ClN5O7

>  <MolWeight> (369)
740.24378

>  <Cat> (369)
S0032

>  <Name> (369)
Batefenterol?

>  <Synonyms> (369)
GSK961081, TD-5959

>  <Target> (369)
AChR

>  <Form> (369)
Free Base

>  <CAS> (369)
743461-65-6

>  <URL> (369)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/08022111552D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.1435    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (370)
7977

>  <Formula> (370)
C17H15N3O6

>  <MolWeight> (370)
357.3175

>  <Cat> (370)
S4842

>  <Name> (370)
Balsalazide

>  <Synonyms> (370)
Colazal, Giazo

>  <Target> (370)
Immunology & Inflammation related

>  <Form> (370)
Free Base

>  <CAS> (370)
80573-04-2

>  <URL> (370)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/08022111552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (371)
7989

>  <Formula> (371)
C13H9ClFN3O3

>  <MolWeight> (371)
309.6802632

>  <Cat> (371)
S9806

>  <Name> (371)
DTHIB

>  <Synonyms> (371)
N/A

>  <Target> (371)
HSP (HSP90)

>  <Form> (371)
Free Base

>  <CAS> (371)
897326-30-6

>  <URL> (371)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/08022111552D

 23 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000    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  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (372)
8011

>  <Formula> (372)
C18H31NO4

>  <MolWeight> (372)
325.44304

>  <Cat> (372)
S5942

>  <Name> (372)
Bisoprolol

>  <Synonyms> (372)
N/A

>  <Target> (372)
Adrenergic Receptor

>  <Form> (372)
Free Base

>  <CAS> (372)
66722-44-9

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

$$$$
