2361
  Mrv0541 02241213002D          

 21 24  0  0  0  0            999 V2000
    4.5391   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06732

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=C(OC2=C1C1=CC=CC=C1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

> <INCHI_KEY>
OUGIDAPQYNCXRA-UHFFFAOYSA-N

> <FORMULA>
C19H12O2

> <MOLECULAR_WEIGHT>
272.2974

> <EXACT_MASS>
272.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.905491245710426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-1H-benzo[f]chromen-1-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.956861855333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.365020432085755

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.42140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Naphthoflavone

> <SYNONYMS>
3-phenyl-1H-naphtho(2,1-b)pyran-1-one; 5,6-benzoflavone; beta-NF; β-NF

$$$$