Mrv1652307312018222D
25 26 0 0 1 0 999 V2000
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 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
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
2.1434 -2.8875 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
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 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
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 -4.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -4.5375 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 2 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
15 9 1 0 0 0 0
15 11 2 0 0 0 0
16 8 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
17 10 1 0 0 0 0
17 14 1 1 0 0 0
18 11 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
20 13 2 0 0 0 0
18 21 1 6 0 0 0
21 19 2 0 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
17 24 1 6 0 0 0
18 25 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000043
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]1(CCC(C)=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18+/m0/s1
> <INCHI_KEY>
PCXRACLQFPRCBB-ZWKOTPCHSA-N
> <FORMULA>
C21H32O2
> <MOLECULAR_WEIGHT>
316.485
> <EXACT_MASS>
316.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
39.37917968154134
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
> <ALOGPS_LOGP>
6.60
> <JCHEM_LOGP>
6.672846937666667
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.586635306555616
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131602406606458
> <JCHEM_PKA_STRONGEST_BASIC>
-5.723514327746295
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
98.75339999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,6S)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000043
> <GENERIC_NAME>
8,9-Dihydrocannabidiol
$$$$