Mrv0541 07041312042D          

 20 23  0  0  0  0            999 V2000
    2.8333   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    0.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.3446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00988

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC2OC2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O3/c18-13-15(17-14(19)16-13,9-4-2-1-3-5-9)10-6-7-11-12(8-10)20-11/h1-8,11-12H,(H2,16,17,18,19)

> <INCHI_KEY>
WBRFFCOFWKCXFD-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O3

> <MOLECULAR_WEIGHT>
268.2674

> <EXACT_MASS>
268.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.031655510635302066

> <JCHEM_AVERAGE_POLARIZABILITY>
26.135545034223856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl}-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9987990873333332

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.154931913048237

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.485580561924271

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2625682541265615

> <JCHEM_POLAR_SURFACE_AREA>
70.73

> <JCHEM_REFRACTIVITY>
72.21620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00988

> <NAME>
Phenytoin arene-oxide

$$$$