3747
  -OEChem-10061700263D

 37 39  0     0  0  0  0  0  0999 V2000
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    0.2181    1.6340    0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -2.0609   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.7748    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5129    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.2916    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.5607   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.4015    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.9498    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.7016    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.8814    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -1.6901    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.2558   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.4570    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    1.7860    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -0.2962   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.3318   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.1458    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    0.2982   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.1120    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    0.1882   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    0.9034   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    1.7083    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547   -2.8926    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
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 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

> <INCHI_KEY>
SFBODOKJTYAUCM-UHFFFAOYSA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.3178

> <EXACT_MASS>
280.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3209027372894514e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
30.91218383930778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.953280068333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749152773155711

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
81.3708

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$