776
  Mrv0541 02231214592D          

 19 21  0  0  0  0            999 V2000
    3.1279    2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -0.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2887

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12

> <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_AVERAGE_POLARIZABILITY>
25.719636172454756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0³,⁸]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>
15.964849395589898

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.921004832249956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.297000314867087

> <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>
oxcarbazepine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2887

> <NAME>
Oxcarbazepine

> <CAS>
28721-07-5

> <SYNONYMS>
10,11-Dihydro-10-oxo-5H-dibenz(b,F)azepine-5-carboxamide; Actinium; Barzepin; Carbox; Deprectal; Lonazet; OCBZ; Oxalepsy; Oxcarbamazepine; Oxcarbazepina; Oxcarbazepinum; Oxetol; Oxpin; Oxrate; Oxtellar xr; Oxypine; Pharozepine; Prolepsi; Timox; Trexapin; Trileptal; Trileptin

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$