Mrv0541 02231219382D          

 17 19  0  0  0  0            999 V2000
   28.6022  -19.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6022  -21.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8878  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3165  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6022  -20.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1735  -19.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3165  -20.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8878  -20.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0541  -19.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4590  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1735  -18.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0541  -20.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8014  -19.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7447  -19.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4590  -17.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8014  -20.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7447  -18.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07776

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <INCHI_KEY>
VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <FORMULA>
C15H10O2

> <MOLECULAR_WEIGHT>
222.2387

> <EXACT_MASS>
222.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7909696045717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.9673850986666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.361353235038947

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.97120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07776

> <SECONDARY_ACCESSION_NUMBERS>
DB11139

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Flavone

> <SYNONYMS>
2-Phenyl-4-benzopyron; 2-Phenyl-4-chromone; 2-phenyl-4H-1-benzopyran-4-one; 2-phenyl-4H-benzopyran-4-one; 2-phenyl-γ-benzopyrone; 2-Phenylbenzopyran-4-one; 2-phenylchromone; Flavon

> <PRODUCTS>
Bacmin

$$$$