5469426
  -OEChem-10261720043D

 44 45  0     0  0  0  0  0  0999 V2000
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    8.7163    0.9999    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198   -1.6558   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.1945   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.7337    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    0.7527   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.0934   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.0126    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -0.6067   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -1.0496   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    1.6814   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.2213   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4126   -0.1270    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.0389   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293    1.2385    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.4635   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.5689    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.7408    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    0.7771    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -1.3376   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.0674    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    0.2265    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7036   -1.1062   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549   -1.8881   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -3.0821    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.4055   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.6655    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.3533   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9119    1.4740    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.8172    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.9891   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.8148   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -2.9291   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209   -1.5159    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3356   -2.6547    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8818   -4.1259    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910    0.4584   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7962   -2.5848   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C([H])([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

> <INCHI_KEY>
FFRFJIZJLZXEJX-YPCIICBESA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20728213764754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.978630495

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.447457221810508

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822936624247106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5024378073032265

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
99.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$