BHF
  Mrv0541 02241213262D          

 21 24  0  0  0  0            999 V2000
   -1.2475    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07453

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=C(OC2=C1C=CC1=CC=CC=C21)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=VFMMPHCGEFXGIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73054105393158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
272.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4H-benzo[h]chromen-4-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.956861855333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
272.2974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55625270461061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381708808182734

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.42140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-naphthoflavone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE

$$$$