N23
  Mrv0541 02241213572D          

 20 22  0  0  0  0            999 V2000
   -1.8062   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.3327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08235

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)

> <INCHI_KEY>
ACAKNPKRLPMONU-UHFFFAOYSA-N

> <FORMULA>
C16H16N2OS

> <MOLECULAR_WEIGHT>
284.376

> <EXACT_MASS>
284.098333834

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.005736258442504e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48791018093437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.271901187333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.364160917672116

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15322160859158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1895313304313446

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
82.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

$$$$