Mrv1909 05231922082D          

 25 27  0  0  0  0            999 V2000
    1.0993   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7586   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -1.2750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5357   -1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    0.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.6875    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  1  1  0  0  0
 21 23  1  0  0  0  0
  9 24  1  1  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08735

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R,S-Warfarin alcohol

$$$$