54684422
  -OEChem-05231918553D

 37 39  0     0  0  0  0  0  0999 V2000
    2.2167   -0.2866    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -0.1389   -2.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.5615    2.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -1.4068   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.3729    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -0.5604    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.0245   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.1792   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.0503    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.6153    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.4131    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.3082   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.8112   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.1208    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    1.2760   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.0647    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    0.4839   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.3862    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    2.3863   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    2.1748    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.2108   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    2.8356    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -3.6846   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.3914   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -2.6462   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.0542    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.9394   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.5592    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    0.6972   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    0.5233    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    2.8995   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    2.5236    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.3776   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    3.6994    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -4.1532    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -3.8228   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -4.1617   -1.0894 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>
DBMET02563

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWIPQYPHTPMNLK-RVDMUPIBSA-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-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

$$$$