Mrv1652307312018222D          

 27 29  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -4.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -3.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -4.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -4.2645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -5.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7638   -5.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -6.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -3.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -4.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -5.7327    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  6  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  1  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  6  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  1  0  0  0
 18 26  1  6  0  0  0
 20 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000027

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12OC3=CC(CCCCC)=CC(O)=C3[C@@]1([H])[C@@]([H])(CC[C@]2(C)O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1

> <INCHI_KEY>
RBEAVAMWZAJWOI-MTOHEIAKSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.960405484673096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10S,13R)-10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6-triene-3,10-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.005140900666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.01651401145877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892090271193613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2290747165295253

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
96.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S,13R)-10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6-triene-3,10-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000027

> <GENERIC_NAME>
Cannabielsoin

$$$$