Mrv0541 02241223412D          

 27 29  0  0  0  0            999 V2000
    2.5003    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3569   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    2.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7853    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
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  9 14  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026095

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1O)C(C(CO)C(O)(CO)C2)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3

> <INCHI_KEY>
KCIQZCNOUZCRGH-UHFFFAOYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29066922720501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7406490276666668

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.388244362453122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782516852586177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.647883604456182

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
99.22489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Cycloolivil

$$$$