10680
  -OEChem-10051721083D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.1912    0.8759    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -2.8170   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.4860   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.2686   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.7459    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -0.0154   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -1.7034   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.5098   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.5586   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.9152    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.9749    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.1851   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.6127    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.8470    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.7357    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.4240   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    0.4636    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.4015   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.5103   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    2.8804    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.9122    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.9475   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.5639    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    2.7562    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -1.4810    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    2.3572   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.6501    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHBFFQKBGNRLFZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$