Mrv1652307312018212D
21 22 0 0 1 0 999 V2000
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 5.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 4.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 1.9192 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
0.9626 3.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 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 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 4.8770 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
2.1434 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
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 2 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
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 6 1 0 0 0 0
11 9 2 0 0 0 0
14 2 1 0 0 0 0
14 3 1 0 0 0 0
14 8 2 0 0 0 0
15 7 1 0 0 0 0
15 12 2 0 0 0 0
15 13 1 0 0 0 0
16 9 1 0 0 0 0
17 12 1 0 0 0 0
17 16 2 0 0 0 0
18 13 2 0 0 0 0
18 16 1 0 0 0 0
19 4 1 1 0 0 0
19 10 1 6 0 0 0
19 11 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000009
> <DATABASE_NAME>
CDB
> <SMILES>
CCCC1=CC(O)=C2C=C[C@](C)(CCC=C(C)C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3/t19-/m0/s1
> <INCHI_KEY>
AAXZFUQLLRMVOG-IBGZPJMESA-N
> <FORMULA>
C19H26O2
> <MOLECULAR_WEIGHT>
286.415
> <EXACT_MASS>
286.193280077
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
34.094060155564094
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-propyl-2H-chromen-5-ol
> <ALOGPS_LOGP>
5.97
> <JCHEM_LOGP>
5.710530620666665
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467095996379024
> <JCHEM_PKA_STRONGEST_BASIC>
-4.9148926829703425
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
90.40109999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-2-(4-methylpent-3-en-1-yl)-7-propylchromen-5-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000009
> <GENERIC_NAME>
Cannabichromevarin
$$$$