54680692
  -OEChem-10051719263D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.0219    1.1064    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.8277   -1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.3171    1.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.2152   -0.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6687    1.9062   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.7788    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0534    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.1459   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.5013   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    3.0722   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    1.4659    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.0207    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.0602   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    0.1383    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953   -1.4564   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -2.0881    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -1.0072   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.1420    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -2.0813    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.7499   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.0933    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9540    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    1.2139   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    2.3410   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    2.7368   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    3.6095   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    3.7832   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.0578    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    0.8792   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -1.9890   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -2.9205    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.0004   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    0.3723    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -2.9109    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -2.4928   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.6268   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -1.3237    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

> <INCHI_KEY>
DQDAYGNAKTZFIW-UHFFFAOYSA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.3178

> <EXACT_MASS>
280.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9558048494280964

> <JCHEM_AVERAGE_POLARIZABILITY>
29.950481638574473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.735323604666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.665005388218268

> <JCHEM_PKA_STRONGEST_BASIC>
-6.881926643193994

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$