Mrv2104 06072104332D          

 22 26  0  0  0  0            999 V2000
   -2.7844    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.2123    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
  6 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001717

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12C=CC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3

> <INCHI_IDENTIFIER>
InChI=1/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3

> <INCHI_KEY>
NHWSMZVXULVGOK-UHFFFAOYNA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.377910243135955e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11625863400434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.229480141333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.09754078224996

> <JCHEM_PKA_STRONGEST_BASIC>
-1.831088474541819

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
88.91159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$