Mrv1652304272019012D
23 25 0 0 0 0 999 V2000
-6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 3 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
21 23 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005834
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCC1=CC(O)=C2C3CC(C)(CCC3=C(C)C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,17,22H,5-10,13H2,1-4H3
> <INCHI_KEY>
CTUPXHOEXDMXQS-UHFFFAOYSA-N
> <FORMULA>
C21H30O2
> <MOLECULAR_WEIGHT>
314.469
> <EXACT_MASS>
314.224580206
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
38.1288846350079
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-methyl-5-pentyl-12-(propan-2-ylidene)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
5.900499282666667
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.34241165791342
> <JCHEM_PKA_STRONGEST_BASIC>
-4.893353717208974
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
96.46689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-methyl-5-pentyl-12-(propan-2-ylidene)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005834
> <GENERIC_NAME>
Isotetrahyrocannabinol
$$$$