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
> <DATABASE_ID>
DB00564

> <DATABASE_NAME>
drugbank

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

> <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>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O

> <MOLECULAR_WEIGHT>
236.2686

> <EXACT_MASS>
236.094963016

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0830089478555786e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.002490841556707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.7660303863333335

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.958359453242029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.75401813355273

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
71.88800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00564

> <SECONDARY_ACCESSION_NUMBERS>
APRD00337

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carbamazepine

> <SYNONYMS>
5-Carbamoyl-5H-dibenz(b,f)azepine; 5-carbamoyl-5H-dibenz[b,f]azepine; 5-Carbamoyl-5H-dibenzo(b,f)azepine; 5-Carbamyl-5H-dibenzo(b,f)azepine; 5H-Dibenz(b,f)azepine-5-carboxamide; Carbamazepen; Carbamazepin; Carbamazepina; Carbamazépine; Carbamazepine; Carbamazepinum; CBZ; Molecusol-Carbamazepine

> <PRODUCTS>
Apo-carbamazepine; Apo-carbamazepine CR; Bio-carbamazepine; Carbamazepin; Carbamazepine; Carbamazepine (Chewable); Carbamazepine 200 Tab 200mg; Carbamazepine 200mg Tablets; Carbamazepine CR; Carbamazepine ER; Carbamazepine-CR -(200mg); Carbamazepine-CR -(400mg); CarbamazepineER ER; Carbatrol; Carnexiv; Dom-carbamazepine; Dom-carbamazepine CR; Epitol; Equetro; Mazepine; Mint-carbamazepine; Mylan-carbamazepine CR; Nu-carbamazepine Tab 200mg; PHL-carbamazepine CR; PMS-carbamazepine; PMS-carbamazepine CR; PMS-carbamazepine-CR; Sandoz-carbamazepine CR; Sandoz-carbamazepine Chewtabs; Taro-carbamazepine; Taro-carbamazepine CR; Taro-carbamazepine Chewable Tablets; Taro-carbamazepine Tab 200mg; Tegretol; Tegretol - XR; Tegretol CR; Tegretol Chewtabs 100 mg; Tegretol Chewtabs 200 mg; Tegretol Suspension; Tegretol XR; TegretolXR XR; Teva-carbamazepine

> <INTERNATIONAL_BRANDS>
Actebral; Anleptic; Biston; Carbamat; Neurotop; TEGretol Chewtabs; TEGretol-CR; TEGretol-XR; Teril; Timonil; Versitol; Versizur

$$$$