Mrv1909 11171900312D          

 34 36  0  0  0  0            999 V2000
   -1.4404    0.0983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -0.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8695   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5839   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21 15  2  0  0  0  0
 17 16  2  0  0  0  0
 20 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33  1  2  0  0  0  0
 34  1  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)N[C@H]2CC[C@H](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)/t16-,19-

> <INCHI_KEY>
WIGIZIANZCJQQY-RUCARUNLSA-N

> <FORMULA>
C24H34N4O5S

> <MOLECULAR_WEIGHT>
490.62

> <EXACT_MASS>
490.224991385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.48954293903475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.120534472666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.53534064557185

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320177752428589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676713049169603

> <JCHEM_POLAR_SURFACE_AREA>
124.68

> <JCHEM_REFRACTIVITY>
129.80419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00222

> <SECONDARY_ACCESSION_NUMBERS>
APRD00381

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glimepiride

> <SYNONYMS>
Glimepirida; Glimépiride; Glimepiride; Glimepiridum

> <PRODUCTS>
Amaryl; Apo-glimepiride; Avaglim; Avandaryl; Co Glimepiride; Duetact; Glimepiride; Novo-glimepiride; PMS-glimepiride; Pioglitazone and Glimepiride; Pioglitazone hydrochloride and glimepiride; Ratio-glimepiride; Sandoz Glimepiride; Tandemact

> <INTERNATIONAL_BRANDS>
GLIMPID; GLIMY

$$$$