Mrv1652307312018222D
26 28 0 0 1 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 8.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
15 2 1 0 0 0 0
15 10 1 0 0 0 0
15 12 2 0 0 0 0
16 9 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
18 11 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 14 2 0 0 0 0
21 17 1 0 0 0 0
21 19 2 0 0 0 0
21 20 1 0 0 0 0
22 3 1 0 0 0 0
22 4 1 0 0 0 0
22 18 1 0 0 0 0
23 5 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
17 25 1 6 0 0 0
18 26 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000041
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])C1=C(OC)C=C(CCCCC)C=C1OC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-6-7-8-9-16-13-19(23-5)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1
> <INCHI_KEY>
FJRQDVCLUUZSIG-QZTJIDSGSA-N
> <FORMULA>
C22H32O2
> <MOLECULAR_WEIGHT>
328.496
> <EXACT_MASS>
328.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
40.549908116295256
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene
> <ALOGPS_LOGP>
7.57
> <JCHEM_LOGP>
6.0900511633333325
> <ALOGPS_LOGS>
-6.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.569218613666564
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
101.21579999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000041
> <GENERIC_NAME>
Delta1(2)-Tetrahydrocannabinol methylether
$$$$