Mrv1652307312018222D          

 23 25  0  0  1  0            999 V2000
    5.2836    1.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.8420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -0.9119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331   -1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  6  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  6  0  0  0
 19  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000022

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(CC[C@]2(C)C[C@@]1([H])C1=C(O)C=C(CCC)C=C1O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-13-9-16(20)18-15-11-19(4,21-17(18)10-13)8-7-14(15)12(2)3/h9-10,14-15,20H,2,5-8,11H2,1,3-4H3/t14-,15+,19+/m0/s1

> <INCHI_KEY>
SBPMGFIOIRMBJJ-QMTMVMCOSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04470039149042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,12R)-9-methyl-12-(prop-1-en-2-yl)-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.1129534476666665

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.02984316021709

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882617402562955

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
86.45899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,12R)-9-methyl-12-(prop-1-en-2-yl)-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000022

> <GENERIC_NAME>
Delta-7-cis-iso-tetrahydrocannabivarin

$$$$