Mrv1652307312018222D          

 25 28  0  0  1  0            999 V2000
   -3.8960   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9354    2.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1742    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5572    3.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    3.0070    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
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  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 16  1  0  0  0  0
 21  4  1  1  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000036

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12C[C@]3(C)CC[C@]1([H])C(C)(C)OC1=C2C(O3)=CC(CCCCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17/h11-12,15-16H,5-10,13H2,1-4H3/t15-,16-,21-/m0/s1

> <INCHI_KEY>
IXJXRDCCQRZSDV-QYWGDWMGSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50886437946676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,13S)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.0^{4,13}.0^{7,12}]pentadeca-7(12),8,10-triene

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
5.621046758333332

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.581751103952252

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
93.86359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,13S)-1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.0^{4,13}.0^{7,12}]pentadeca-7(12),8,10-triene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000036

> <GENERIC_NAME>
Cannabicitran

$$$$