Mrv0541 02271201332D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
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 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041516

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c19-10-14(7-12-3-1-5-16(21)8-12)15(11-20)9-13-4-2-6-17(22)18(13)23/h1-6,8,14-15,19-23H,7,9-11H2

> <INCHI_KEY>
JJVHJPXSEFIVJU-UHFFFAOYSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.3643

> <EXACT_MASS>
318.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50574320893275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.344638292333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.198980980354472

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426859207771523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032100046654874

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
88.3415

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxyenterodiol

$$$$