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
> <DRUGBANK_ID>
DB01124

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolbutamide

> <BRANDS>
Aglicid; Apo-Tolbutamide; Arkozal; Artosin; Artozin; Butamid; Butamide; Diaben; Diabetamid; Diabetol; Diabuton; Diasulfon; Dirastan; Dolipol; Drabet; Glyconon; Ipoglicone; Mobenol; Novo-Butamide; Orabet; Oralin; Orezan; Orinase; Orinase Diagnostic; Orinaz; Oterben; Pramidex; Rastinon; Restinon; Sk-tolbutamide; Tol-Tab; Tolbusal; Tolbutamid; Toluina; Tolumid; Toluvan; Tolylsulfonylbutylurea; Willbutamide

> <CHEMICAL_FORMULA>
C12H18N2O3S

> <MOLECULAR_WEIGHT>
270.348

> <EXACT_MASS>
270.103813142

> <IUPAC_NAME>
3-butyl-1-[(4-methylbenzene)sulfonyl]urea

> <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>
InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
18.11

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.3

> <ALOGPS_LOGS>
-3.1

> <JCHEM_POLARIZABILITY>
29.1

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
70.27

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

$$$$