Mrv1909 05231921562D          

 26 28  0  0  0  0            999 V2000
    2.1433    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6 13  1  0  0  0  0
 11  7  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  6  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  8 17  1  0  0  0  0
 20 16  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 10 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00047

> <DATABASE_NAME>
drugbank

> <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-NVXWUHKLSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63331740063112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1R,2S)-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

> <DRUGBANK_ID>
DBMET00047

> <NAME>
R-10(S)-Hydroxywarfarin

$$$$