Mrv1718004111811132D          

 19 21  0  0  0  0            999 V2000
   -2.3176    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.5009    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
    2.3176    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.7282    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
   -0.7679   -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
    0.8085    1.8922    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  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00776

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)

> <INCHI_KEY>
CTRLABGOLIVAIY-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.268

> <EXACT_MASS>
252.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.719636195292757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8181766893333329

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.965167471432991

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.175534406938635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.297000314867088

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
71.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00776

> <SECONDARY_ACCESSION_NUMBERS>
APRD01308

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxcarbazepine

> <SYNONYMS>
10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide; OCBZ; Oxcarbamazepine; Oxcarbazepina; Oxcarbazepine; Oxcarbazepinum

> <PRODUCTS>
Apo-oxcarbazepine; Jamp-oxcarbazepine; Novo-oxcarbazepine; Oxcarbazepine; Oxtellar XR; Sandoz Oxcarbazepine; Trileptal; Trileptal 150 mg; Trileptal 300 mg; Trileptal 600 mg; Trileptal Oral Suspension

> <INTERNATIONAL_BRANDS>
Actinium; Barzepin; Carbox; Deprectal; Lonazet; Oxalepsy; Oxetol; Oxpin; Oxrate; Oxypine; Pharozepine; Prolepsi; Timox; Trexapin; Trileptin

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