54742172
  -OEChem-05231918113D

 40 42  0     1  0  0  0  0  0999 V2000
    0.7783    2.8396   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.4257   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.7829    2.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.3146   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    1.9337    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    0.5202    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6258    1.7041   -0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3826    0.2595    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -0.7447    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.3937    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    0.1224    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -0.1770   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    2.1067    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -1.6419    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -1.0066   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.2805   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.2469    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.7252   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -2.8010    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -2.1656   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.5582   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -3.0628    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.0272    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -0.4291   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.8374    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    1.4860   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.4500    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.3378   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    3.0459    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.5581    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    1.9989   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    3.0175   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    3.6154   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -3.4994    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.3673   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.8713   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -3.9644    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.9248    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448    0.0739    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -0.6410   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  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 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  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 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  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>
DBMET02560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21-22H,1H3/t15-,17+/m1/s1

> <INCHI_KEY>
BPZSPAZBZFZZBN-WBVHZDCISA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88336111960985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.9515951716666662

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.075896959237513

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.475785409942328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6788988243567418

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.27530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
0

$$$$