222
  Mrv0541 02231214312D          

 34 36  0  0  0  0            999 V2000
    4.5311    2.3766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    4.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    3.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -3.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -6.0892    0.0000 C   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  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00222

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)

> <INCHI_KEY>
InChIKey=WIGIZIANZCJQQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85790816140801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
490.224990908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-methyl-N-{2-[4-({[(4-methylcyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.120534472666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
490.616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.122872301188423

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3201777526248035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676713049169597

> <JCHEM_POLAR_SURFACE_AREA>
124.67999999999999

> <JCHEM_REFRACTIVITY>
129.8042

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-4-methyl-N-[2-(4-{[(4-methylcyclohexyl)carbamoyl]aminosulfonyl}phenyl)ethyl]-2-oxo-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00222

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glimepiride

> <SYNONYMS>
Glimepirida; Glimépiride; Glimepiridum

> <BRANDS>
Amaryl; GLIMPID; GLIMY

$$$$