ROK
  Mrv0541 02241214072D          

 17 17  0  0  0  0            999 V2000
   20.2323    6.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8198    5.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    5.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5343    5.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2487    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2487    6.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9632    5.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6777    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3922    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1066    5.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1053    6.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    6.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    6.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9619    7.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909    7.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1053    6.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08484

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)

> <INCHI_KEY>
LHVDNDIAMJOEKH-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O3S2

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.039832677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985676298980839

> <JCHEM_AVERAGE_POLARIZABILITY>
26.7293051926187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.03444939333333301

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.10205657656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347908122209882

> <JCHEM_PKA_STRONGEST_BASIC>
2.1120119725565227

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
68.53050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE

$$$$