Mrv1652303182021543D          

 21 24  0  0  0  0            999 V2000
    4.7784    0.5971   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    1.8118   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -0.2978   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -1.5317    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -0.5091   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.0702    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4266   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -2.2402    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.4902    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.7561    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.2437    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.0034   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9411    1.7337    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.5158    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    0.7400    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.0964    0.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4276    1.0018    0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9790    0.5934   -1.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9115   -1.2634    1.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5798    3.0212   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.5073    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
 19  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 16 12  1  6  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000422

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=CC(O)=C2[C@@H]3[C@H]4[C@H](CC[C@@]4(C)OC2=C1)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-11-9-13(20)15-14(10-11)21-19(4)8-7-12-16(19)17(15)18(12,2)3/h9-10,12,16-17,20H,5-8H2,1-4H3/t12-,16+,17+,19+/m0/s1

> <INCHI_KEY>
FGYVFYUCBIDEEZ-ZHCSWWCTSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.59075010939216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-trien-3-ol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.772755972333333

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019065743672712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884266887410618

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
84.62400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,12S,14R)-9,13,13-trimethyl-5-propyl-8-oxatetracyclo[7.4.1.0^{2,7}.0^{12,14}]tetradeca-2,4,6-trien-3-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000422

> <GENERIC_NAME>
Cannabicyclovarin

$$$$