54723704
  -OEChem-05231917313D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.1077   -0.6527    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -3.5265    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.7871   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.4441    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.6381    0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7319   -1.5919   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -0.3592    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -3.0557   -0.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1970    0.6568    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.2793   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.8639    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    0.4860   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.9378   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.3127    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.1911   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.0108    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    2.5029    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    2.3812   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.1397   -1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    0.1657    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    3.0372    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.3031   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    0.8162   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.1466    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.2677   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5725   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -3.1340   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -4.9797   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -3.6127   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -3.9257   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.9084    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.7129   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -4.4466    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    3.0139    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.7974   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    1.5240   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758   -0.2151    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    3.9639    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    1.6595   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.8084   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    0.9442    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/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/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1

> <INCHI_KEY>
ZUJMMGHIYSAEOU-DOMZBBRYSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.3438

> <EXACT_MASS>
310.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91159269824337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7152200126666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643393855052873

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6313602075647164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224604068218177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.99110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
0

$$$$