54688261
  -OEChem-02102015273D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0986   -0.5333   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.7913    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.4318   -2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -3.4732   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -0.7180   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0441   -0.3573   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.6803    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.5270   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.3170    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.6039    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.8204   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -3.1098    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    1.1632   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.0323    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.1674   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.2980    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.3049   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    2.1739    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.3986   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -4.0902    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    2.8102   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    1.5382    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    1.0885    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.2523   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.7506    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3262    0.7807   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8589    2.5676    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.0466   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8365    2.0741    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.6835    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.2761   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C[C@@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

> <INCHI_KEY>
PJVWKTKQMONHTI-HNNXBMFYSA-N

> <FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.3279

> <EXACT_MASS>
308.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9649941155721914

> <JCHEM_AVERAGE_POLARIZABILITY>
32.03356751811332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.518050558116247

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.559616389561673

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903837402787224

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$