Mrv1909 09201916392D          

 19 21  0  0  1  0            999 V2000
    3.0892   -2.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3912    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 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  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14575

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2[C@@H](O)CC2=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-/m0/s1

> <INCHI_KEY>
BMPDWHIDQYTSHX-AWEZNQCLSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44567819417623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-9-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>
DB14575

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eslicarbazepine

> <SYNONYMS>
Eslicarbazepina; Eslicarbazepine; S(+)-Liscarbazepine

$$$$