54750067
  -OEChem-05231918443D

 40 42  0     1  0  0  0  0  0999 V2000
   -1.6722    0.9536    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.7832   -1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.7021    2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    3.4433    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -1.7314   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.6522    0.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449    0.4702    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358    1.4875   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.6881    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.1871   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.3138   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.0911    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    2.9703   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.2628    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -1.2779    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.3270   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -0.9881   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    0.1877    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -2.5068    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -2.5559   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    3.8425   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -1.0729   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -3.1457    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.4854    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    1.2119    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    1.1389   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    1.4346   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.7913    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.9040   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.4730   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.6471    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.9663    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -3.0538   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    3.7531   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    4.8869   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    3.5388   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -4.1026    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.5498    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5858   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.0750   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  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
  6 25  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m1/s1

> <INCHI_KEY>
IQWPEJBUOJQPDE-CQSZACIVSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99246774747587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.441142040666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.892018184586885

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3065864685328465

> <JCHEM_PKA_STRONGEST_BASIC>
-5.946056621858487

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$