54738174
  -OEChem-05231918493D

 40 42  0     1  0  0  0  0  0999 V2000
    1.2501    1.1590    1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -0.8085   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.6202    2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3248   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    3.3645    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.7118    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0585    0.1934    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    1.9589   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.4123    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.1736    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.3461    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.3234   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    3.1060   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.5732    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.2762   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -0.8232   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -0.3899    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.5980    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -1.3008   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    3.9540   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -1.3343   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -2.4618    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.8987    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437   -1.3701   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    2.3937   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    1.7349   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.6954    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.6031   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    1.8965    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -0.0211    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -3.5013    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -1.1953   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    4.7579   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    4.3949   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.3382   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -1.7005   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -3.2594   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.0033    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -0.9229    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -1.7634   -0.8970 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
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 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>
DBMET02559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWPOOGUJHILMTJ-IBGZPJMESA-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-/m0/s1

> <INCHI_KEY>
VWPOOGUJHILMTJ-IBGZPJMESA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82266230391617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-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

$$$$