Mrv2304 07102320142D          

 34 37  0  0  1  0            999 V2000
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   -4.0364    1.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2114    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3219    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1398    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2890   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.5746   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8614    2.0625    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
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M  END
> <DATABASE_ID>
DBSALT003297

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.CN1C(=O)COC2=C(C=C(Cl)C=C12)C(=O)N[C@H]1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClN3O3.C6H6O3S/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;7-10(8,9)6-4-2-1-3-5-6/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1-5H,(H,7,8,9)/t13-;/m0./s1

> <INCHI_KEY>
GFVBDLIBPSGFDL-ZOWNYOTGSA-N

> <FORMULA>
C23H26ClN3O6S

> <MOLECULAR_WEIGHT>
507.99

> <EXACT_MASS>
507.1230844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7679102558691462

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92080340571553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide; benzenesulfonic acid

> <JCHEM_LOGP>
0.6726900476666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.510595383690134

> <JCHEM_PKA_STRONGEST_BASIC>
8.300075442699958

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
90.69119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide; benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003297

> <NAME>
Azasetron Besylate

> <DRUG_DRUGBANK_ID>
DB16837

> <DRUG_NAME>
Azasetron

> <CAS_NUMBER>
2025360-91-0

> <UNII>
UXP39EQ477

$$$$