Mrv1909 02092022432D          

 21 24  0  0  0  0            999 V2000
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    0.0000    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4062    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8503    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
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 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 12 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
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 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07453

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=C(OC2=C1C=CC1=C2C=CC=C1)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>
VFMMPHCGEFXGIP-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>
29.730541053931578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381708808182744

> <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>
azoxystrobin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Naphthoflavone

> <SYNONYMS>
2-phenyl-4H-naphtho(1,2-b)pyran-4-one; 7,8-benzoflavone; α-naphthylflavone

$$$$