54736486
  -OEChem-05231918083D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0854    0.4586   -1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    3.6406   -0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.6363    1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3049   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.6951   -0.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7427    1.7340    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.3578   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    3.0059    0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2895   -0.5620   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.2455    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.7485   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -0.5363    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    3.9819    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.7820   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -0.4970    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.1743   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -2.9373   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.6521    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.1636    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392   -0.4156   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -2.8723   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4134    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -1.0397    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    1.1499   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.0656    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    1.3072    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.7697    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    3.5361    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    4.8887    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    4.3002    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.8802   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165    0.4285    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    4.4327   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -3.8860   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461   -1.6015    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.4695    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.1224   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -3.7711    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.5322    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -1.9007    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -1.2352    0.0373 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>
DB08735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZUJMMGHIYSAEOU-SWLSCSKDSA-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+/m0/s1

> <INCHI_KEY>
ZUJMMGHIYSAEOU-SWLSCSKDSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.3438

> <EXACT_MASS>
310.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.816718046325406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

$$$$