AXX
  Mrv0541 02241213242D          

 18 20  0  0  0  0            999 V2000
   -1.0363    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.7758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07398

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(NC(=O)C2CC2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)

> <INCHI_KEY>
VATFNEMGBRWLHI-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2S

> <MOLECULAR_WEIGHT>
264.343

> <EXACT_MASS>
264.093248456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00015748280071354069

> <JCHEM_AVERAGE_POLARIZABILITY>
28.203607218716606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
3.0225242509999997

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.613660673986368

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802742115142049

> <JCHEM_PKA_STRONGEST_BASIC>
-1.069143760285404

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
71.0846

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

$$$$