564
  Mrv0541 02231214462D          

 18 20  0  0  0  0            999 V2000
    4.5536   -1.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00564

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carbamazepine

> <SYNONYMS>
Carbamezepine

> <BRANDS>
Apo-Carbamazepine; Atretol; Biston; Calepsin; Carbamazepen; Carbatrol; Carbazepine; Carbelan; Epitol; Equetro; Finlepsin; Karbamazepin; Lexin; Neurotol; Novo-Carbamaz; Nu-Carbamazepine; Sirtal; Stazepin; Stazepine; Taro-Carbamazepine; Taro-Carbamazepine Cr; Tegretal; Tegretol; Tegretol Chewtabs; Tegretol Cr; Tegretol-Xr; Telesmin; Teril; Timonil

> <CHEMICAL_FORMULA>
C15H12N2O

> <MOLECULAR_WEIGHT>
236.2686

> <EXACT_MASS>
236.094963016

> <IUPAC_NAME>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <INCHI_KEY>
InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
2.1

> <JCHEM_LOGP>
2.77

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
25

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
71.89

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

$$$$