1016
  Mrv0541 02231215102D          

 33 35  0  0  0  0            999 V2000
    5.2224   -5.5689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  6 26  2  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01016

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

> <INCHI_KEY>
ZNNLBTZKUZBEKO-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN3O5S

> <MOLECULAR_WEIGHT>
494.004

> <EXACT_MASS>
493.143819418

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979143919646379

> <JCHEM_AVERAGE_POLARIZABILITY>
51.73738855081001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.7911100480000006

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.717745987312313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320179369805276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3552091065275622

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
126.9801

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01016

> <SECONDARY_ACCESSION_NUMBERS>
APRD00233

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glyburide

> <SYNONYMS>
1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea; 1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea; 5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide; Glibenclamida; Glibenclamide; Glibenclamidum; Glyburide

> <PRODUCTS>
Amglidia; Apo Glyburide Tab 2.5mg; Apo Glyburide Tab 5mg; Ava-glyburide; DiaBeta; Diabeta 5mg; Diabeta Tab 2.5mg; Diabeta Tab 5mg; Diabeta Tablets 2.5mg; Dom-glyburide; Euglucon; Glucovance; GlyBURIDE; Glyburide; Glyburide (micronized) and Metformin Hydrochloride; Glyburide Micronized and Metformin Hydrochloride; Glyburide Tablets 2.5mg; Glyburide Tablets 5mg; Glyburide and Metformin; Glyburide and Metformin Hydrochloride; Glyburide-5 Tab 5mg; Glyburide-Metformin Hydrochloride; Glyburide-metformin Hydrochloride; Glynase; Med Glybe Tab 2.5mg; Med Glybe Tab 5mg; Micronase; Micronized Glyburide; Mylan-glybe; Ntp-glyburide; Nu-glyburide Tab 2.5mg; Nu-glyburide Tab 5mg; PMS-glyburide; Penta-glyburide - 2.5mg; Penta-glyburide - 5mg; Pro-glyburide; Ratio-glyburide; Riva-glyburide; Sandoz Glyburide; Teva-glyburide; glyBURIDE

> <INTERNATIONAL_BRANDS>
Daonil; Delmide; Novo-Glyburide; Semi-Daonil

$$$$