Mrv0541 09101314372D          

 19 22  0  0  0  0            999 V2000
    3.1818    1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    0.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    0.5437    0.0000 O   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  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00804

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC3OC3C=C12

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

> <INCHI_KEY>
AUCXBTOAZTYKIN-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.268

> <EXACT_MASS>
252.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.205637770732153e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.61899585299547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-oxa-2-azatetracyclo[9.5.0.0^{3,8}.0^{13,15}]hexadeca-1(16),3,5,7,9,11-hexaene-2-carboxamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0282079103333337

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.958916491504729

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5523531047521937

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
74.03430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00804

> <NAME>
Carbamazepine 2,3-epoxide

> <UNII>
ROH7C1VN86

$$$$