Mrv1909 09201916482D          

 19 21  0  0  0  0            999 V2000
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   -2.1581   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9316    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -1.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1  2  2  0  0  0  0
  8 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  2  0  0  0  0
 16 18  2  0  0  0  0
  7  9  1  0  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01408

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C[C@@H](O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1

> <INCHI_KEY>
BMPDWHIDQYTSHX-CQSZACIVSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.551467941523214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.7317409759999998

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.966328258863756

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.100105594069579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.189770696803096

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
72.28690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01408

> <NAME>
Eslicarbazepine [(S)-licarbazepine]

> <CAS_NUMBER>
29331-92-8

> <UNII>
XFX1A5KJ3V

$$$$