Mrv1909 09302015242D          

 24 26  0  0  0  0            999 V2000
    1.1740    0.4361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -0.3155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    0.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4383    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2505   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 13  1  6  0  0  0
  7 14  1  6  0  0  0
 15  3  2  0  0  0  0
 16  1  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  1  2  0  0  0  0
 24  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01120

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+

> <INCHI_KEY>
BOVGTQGAOIONJV-BETUJISGSA-N

> <FORMULA>
C15H21N3O3S

> <MOLECULAR_WEIGHT>
323.41

> <EXACT_MASS>
323.130362722

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988283927938318

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71612721368809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7336410856666662

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.129428055678511

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07045587014073

> <JCHEM_PKA_STRONGEST_BASIC>
1.3823445842786881

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
83.8761

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01120

> <SECONDARY_ACCESSION_NUMBERS>
APRD00460

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gliclazide

> <SYNONYMS>
1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea; 1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea; Gliclazida; Gliclazide; Gliclazidum

> <PRODUCTS>
Ag-gliclazide Mr; Apo-gliclazide; Apo-gliclazide Mr; Ava-gliclazide; Diamicron; Diamicron Mr; Glic; Gliclazide; Gliclazide -tab 80mg; Gliclazide Mr; Gliclazide-80; Jamp Gliclazide-MR; Mint-gliclazide Mr; Mylan-gliclazide; Mylan-gliclazide Mr; Nu-gliclazide; PMS-gliclazide; Sandoz Gliclazide; Sandoz Gliclazide Mr; Taro-gliclazide Mr; Teva-gliclazide

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