Mrv1909 05231922472D          

 25 27  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  0  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   -1.0311    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
    3.5722    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0311    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
  3 24  1  0  0  0  0
  9 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00049

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m1/s1

> <INCHI_KEY>
SKFYEJMLNMTTJA-OAHLLOKOSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.990794783763334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.441142040666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.020573122571589

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.489219163017729

> <JCHEM_PKA_STRONGEST_BASIC>
-6.904134999172783

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,S)-warfarin alcohol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00049

> <NAME>
R-7-Hydroxywarfarin

> <UNII>
U8GT4FIF2T

$$$$