Mrv1909 05231922412D          

 25 27  0  0  0  0            999 V2000
    2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4437    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
   -1.4290    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7146   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8563    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
   -3.5254    1.9287    0.0000 O   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
  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00045

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
RRZWAMPDGRWRPF-OAHLLOKOSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93471469304997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1R)-1-(4-hydroxyphenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.441142040666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.501291188546652

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.386914916570174

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958573806807513

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00045

> <NAME>
R-4'-Hydroxywarfarin

> <UNII>
GGX5AM6WEA

$$$$