Mrv1909 01272020572D          

 18 18  0  0  0  0            999 V2000
   -1.4437   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13406

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)

> <INCHI_KEY>
VDTNNGKXZGSZIP-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3S

> <MOLECULAR_WEIGHT>
271.34

> <EXACT_MASS>
271.099062593

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977682372148617

> <JCHEM_AVERAGE_POLARIZABILITY>
28.425814298037608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-aminobenzenesulfonyl)-3-butylurea

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.9529884839999998

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.075358520759725

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.34975246319121

> <JCHEM_PKA_STRONGEST_BASIC>
2.112030084222945

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
69.92920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbutamide

> <SYNONYMS>
Carbutamida; Carbutamide; Carbutamidum

> <INTERNATIONAL_BRANDS>
Invenol

$$$$