Mrv2104 06072104332D          

 22 26  0  0  0  0            999 V2000
   -3.7564   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10  5  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
  2  3  1  0  0  0  0
 16  4  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 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>
PHUB001716

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3

> <INCHI_IDENTIFIER>
InChI=1/C20H26O2/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/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3

> <INCHI_KEY>
JNDHLTWPNCPVFH-UHFFFAOYNA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.392415170532837e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.323326665827764

> <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),6,17-trien-17-yl}methanol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.3527943379999994

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097540830853617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.825673622405368

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
87.94899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-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),6,17-trien-17-yl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$