LC1
  Mrv0541 02241213512D          

 18 20  0  0  0  0            999 V2000
   -2.4423   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.2077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    0.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.6202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08083

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C2NC(=NC2=C1)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)

> <INCHI_KEY>
KGMVTZZDGKDTEU-UHFFFAOYSA-N

> <FORMULA>
C10H8N4O2S2

> <MOLECULAR_WEIGHT>
280.326

> <EXACT_MASS>
280.0088669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0061073227561869135

> <JCHEM_AVERAGE_POLARIZABILITY>
27.259615111596194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.9349481240000002

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.109925557703539

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.286808106019661

> <JCHEM_PKA_STRONGEST_BASIC>
2.667105690188577

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
77.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

$$$$