Mrv1652307312018222D
24 25 0 0 0 0 999 V2000
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9690 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7209 -3.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 -1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0959 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -2.3490 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
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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
7.4387 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 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
10 9 1 0 0 0 0
11 8 1 0 0 0 0
13 9 1 0 0 0 0
14 12 2 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 10 2 0 0 0 0
18 11 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 12 1 0 0 0 0
20 15 1 0 0 0 0
20 19 2 0 0 0 0
21 16 2 0 0 0 0
21 19 1 0 0 0 0
22 4 1 0 0 0 0
22 13 1 0 0 0 0
22 14 1 0 0 0 0
23 5 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000042
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCC1=CC(OC)=C2C=CC(C)(CCC=C(C)C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-6-7-8-11-18-15-20(23-5)19-12-14-22(4,24-21(19)16-18)13-9-10-17(2)3/h10,12,14-16H,6-9,11,13H2,1-5H3
> <INCHI_KEY>
KSDSETBZUIJIFF-UHFFFAOYSA-N
> <FORMULA>
C22H32O2
> <MOLECULAR_WEIGHT>
328.496
> <EXACT_MASS>
328.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
40.9302431849669
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene
> <ALOGPS_LOGP>
7.75
> <JCHEM_LOGP>
6.745562006666665
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.580468753379767
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
104.08539999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentylchromene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000042
> <GENERIC_NAME>
Cannabichromene monomethylether
$$$$