K01
  Mrv0541 02241213482D          

 24 26  0  0  0  0            999 V2000
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   -1.4203   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.9800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8012   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    1.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3118    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08032

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

> <INCHI_KEY>
NZTHBWHANVWSRX-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2S2

> <MOLECULAR_WEIGHT>
362.509

> <EXACT_MASS>
362.112269338

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2552396065842448e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34554226571494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.170751880333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88527098615277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3268208783398794

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
100.53639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08032

> <DRUG_GROUPS>
experimental

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

$$$$