STB
  Mrv0541 02231217202D          

 20 20  0  0  0  0            999 V2000
   -1.6091   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.5106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.1394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    0.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04002

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

> <INCHI_KEY>
XLYYIFIRODREFK-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O3S2

> <MOLECULAR_WEIGHT>
317.428

> <EXACT_MASS>
317.086782869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9073712158601737

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89198478398589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.011948110908369133

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.126820795528536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478334526684707

> <JCHEM_PKA_STRONGEST_BASIC>
8.015350882302256

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
81.84099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04002

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

$$$$