Mrv1652312081619472D          

 19 18  0  0  0  0            999 V2000
   -4.4456    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.7333    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5557    0.3208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2   8  -1  19   1
M  END
> <DATABASE_ID>
DBSALT001412

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCNC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3S.Na/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);/q;+1/p-1

> <INCHI_KEY>
QKHDBRQBSNZFAK-UHFFFAOYSA-M

> <FORMULA>
C12H17N2NaO3S

> <MOLECULAR_WEIGHT>
292.33

> <EXACT_MASS>
292.08575787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.25332719246473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (butylcarbamoyl)(4-methylbenzenesulfonyl)azanide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.295335827333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.114800808981375

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333945172256472

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
69.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (butylcarbamoyl)(4-methylbenzenesulfonyl)azanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001412

> <NAME>
Tolbutamide sodium

> <DRUG_DRUGBANK_ID>
DB01124

> <DRUG_NAME>
Tolbutamide

> <CAS_NUMBER>
473-41-6

> <UNII>
E830VC49W5

$$$$