Mrv1909 05231922552D          

 23 25  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  0  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   -1.0310    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
  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  2  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
M  END
> <DATABASE_ID>
DBMET02563

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)\C=C(/C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O4/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/h2-11,21H,1H3/b15-11+

> <INCHI_KEY>
SWIPQYPHTPMNLK-RVDMUPIBSA-N

> <FORMULA>
C19H14O4

> <MOLECULAR_WEIGHT>
306.3121

> <EXACT_MASS>
306.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.7354036815499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(3-oxo-1-phenylbut-1-en-1-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.837606360666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.638909639713924

> <JCHEM_PKA_STRONGEST_BASIC>
-6.097068196346729

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
87.6868

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02563

> <NAME>
(E)-dehydrowarfarin

> <UNII>
370456X8MG

$$$$