Mrv0541 11231309432D          

 24 26  0  0  0  0            999 V2000
    3.3002   -0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0449   -2.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8257   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -0.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  6  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=1/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>
InChIKey=BOVGTQGAOIONJV-BETUJISGNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.169187314732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N3O3S

> <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_MASS>
323.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.129428055678513

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07045587014073

> <JCHEM_PKA_STRONGEST_BASIC>
1.3823445842786881

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
83.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliclazidum

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01120

> <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; Gliclazidum

> <BRANDS>
Diamicron; Diamicron MR; Mylan-Gliclazide; PMS-Gliclazide

$$$$