72304
  -OEChem-10051722393D

 27 29  0     0  0  0  0  0  0999 V2000
    1.3320    1.8899   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -1.9701   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.3456   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.4843   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.8092   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.8534   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.1611   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.5749   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.4998    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.1833    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.0893   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.0568    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -1.1673    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.1712    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -0.0861   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645   -0.1186    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.1900    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.4867   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -2.5478    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    2.2231    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.1675   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.1095    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -1.9527    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.4253    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -0.1420   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -0.1999    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -0.3268    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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>
DB12007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1C(=COC2=CC=CC=C12)C1=CC=CC=C1

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

> <INCHI_KEY>
GOMNOOKGLZYEJT-UHFFFAOYSA-N

> <FORMULA>
C15H10O2

> <MOLECULAR_WEIGHT>
222.243

> <EXACT_MASS>
222.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.639497788367777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.3375683546666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.324883683559229

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.74020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflavone

> <JCHEM_VEBER_RULE>
1

$$$$