54704732
  -OEChem-05231918583D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.7687    0.2940    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.1028   -2.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.4759    2.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -3.0448    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -0.2192    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -0.6412   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.5174   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    0.1127   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.6076    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.3695   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.1575    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.8036   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.9563   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429    0.9896    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.7206    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    0.9727   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    1.1870   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    1.2837    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    1.6750    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    1.9269   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -3.0715   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    2.2781   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -4.2749   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.7402   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -2.2765   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.0521    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.2574    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.7093   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    1.4101   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    1.5811    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    1.9474    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3951   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.2795   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    3.0206   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -5.0585   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -4.6353   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -4.0185   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02564

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWIPQYPHTPMNLK-PTNGSMBKSA-N/SDF?record_type=3d

> <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-PTNGSMBKSA-N

> <FORMULA>
C19H14O4

> <MOLECULAR_WEIGHT>
306.317

> <EXACT_MASS>
306.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.609481882655757

> <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

$$$$