54738175
  -OEChem-05231918483D

 40 42  0     1  0  0  0  0  0999 V2000
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   -1.4405   -0.9354    1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    0.8445   -2.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.4874    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    3.1410    1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7348   -0.3616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0593    0.2124   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    1.9026    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.4135   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    0.2751   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.2784   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.4199    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    3.0585    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.5082   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.3660    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.8703    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.2455   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -2.5553   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -1.4130    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    4.1423   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -1.4218    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -2.5077   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -0.7941   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -1.3818    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.6087    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    2.3389    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.5607   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    0.4586    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    1.3254   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.1852   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -3.4069   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.3764    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    4.9818   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    4.5041   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    3.7694   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -1.8783    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -3.3227   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    1.3602   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.7651   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -1.8072    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 20  1  0  0  0  0
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 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-12(20)11-19(23,13-7-3-2-4-8-13)16-17(21)14-9-5-6-10-15(14)24-18(16)22/h2-10,21,23H,11H2,1H3/t19-/m1/s1

> <INCHI_KEY>
VWPOOGUJHILMTJ-LJQANCHMSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8203445502687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8972225173333335

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.302219330824897

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.345354702940064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.703894726585809

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.0802

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,S)-warfarin alcohol

> <JCHEM_VEBER_RULE>
0

$$$$