54732122
  -OEChem-05231918473D

 40 42  0     1  0  0  0  0  0999 V2000
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    0.0645   -0.6814   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.4580    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    3.4257    0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158   -0.8900    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.6595    0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2466    0.4068    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.6146   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.6475    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.2025   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.4038   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    0.8951    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.0645   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    0.0499    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.3281    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -1.1650   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -1.0332   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -0.1033    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -2.5265    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307   -2.3631   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.0501   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -3.0439    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.1950   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.7306   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.1585    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    1.3256   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.6227   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.9366    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -0.6683   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.4281   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    0.2626    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -3.0567    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -2.7664   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    4.0244   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    5.0598   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    3.7993   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4862   -3.9769    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.4582   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -1.3438   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 21  1  0  0  0  0
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 20 33  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00049

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$