1124
  Mrv0541 02231215162D          

 18 18  0  0  0  0            999 V2000
    2.4751   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01124

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

> <INCHI_KEY>
JLRGJRBPOGGCBT-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O3S

> <MOLECULAR_WEIGHT>
270.348

> <EXACT_MASS>
270.103813142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978471726513988

> <JCHEM_AVERAGE_POLARIZABILITY>
29.099535424109085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.295335827333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.114800808981375

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333945172256472

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
70.27

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01124

> <SECONDARY_ACCESSION_NUMBERS>
APRD00267

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tolbutamide

> <SYNONYMS>
1-Butyl-3-(p-methylphenylsulfonyl)urea; 1-Butyl-3-(p-tolylsulfonyl)urea; 1-Butyl-3-tosylurea; 1-p-Toluenesulfonyl-3-butylurea; 3-(p-Tolyl-4-sulfonyl)-1-butylurea; N-(4-Methylbenzenesulfonyl)-N'-butylurea; N-(4-Methylphenylsulfonyl)-N'-butylurea; N-(p-Methylbenzenesulfonyl)-N'-butylurea; N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea; N-Butyl-N'-(4-methylphenylsulfonyl)urea; N-Butyl-N'-(p-tolylsulfonyl)urea; N-Butyl-N'-p-toluenesulfonylurea; N-n-Butyl-N'-tosylurea; Tolbutamida; Tolbutamide; Tolbutamidum; Tolylsulfonylbutylurea

> <PRODUCTS>
Mobenol Tablets 500mg; Novo-butamide 500mg; Orinase 0.5gm; Orinase 1gm; Tolbutamide; Tolbutamide Tab 500mg

> <INTERNATIONAL_BRANDS>
Artosin; Butamide; Diabetol; Dirastan; Glyconon; Orinase; Rastinon

> <SALTS>
Tolbutamide sodium

$$$$