Mrv1652310051712402D          

 26 28  0  0  0  0            999 V2000
    1.2846    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25 20  1  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024815

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3

> <INCHI_KEY>
SBGBAZQAEOWGFT-UHFFFAOYSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.951730269664495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.0972396773333335

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.414222651370617

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.650266583946536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697482887

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
101.03709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myricanol

> <CAS>
33606-81-4

$$$$