Mrv1652307312018222D          

 26 29  0  0  1  0            999 V2000
    6.2615   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1451    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -0.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7108    0.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0702    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.9815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0923    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0306    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  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  1  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  0  0  0
 19 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000026

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12CC[C@@]3(C)OC4=CC(CCCCC)=CC(O)=C4[C@]([H])([C@@]13[H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3/t14-,18+,19+,21+/m0/s1

> <INCHI_KEY>
IGHTZQUIFGUJTG-QSMXQIJUSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.071211023640025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.6618933023333335

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.018620237064347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884270063014602

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
93.82599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,12S,14R)-9,13,13-trimethyl-5-pentyl-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>
CDB000026

> <GENERIC_NAME>
Cannabicyclol

$$$$