Mrv1652307282022242D
22 23 0 0 0 0 999 V2000
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
16 1 1 1 0 0 0
16 14 1 0 0 0 0
17 2 1 1 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
16 21 1 6 0 0 0
17 22 1 6 0 0 0
M END
> <DATABASE_ID>
CDB006280
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1CCCCCCCCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3/t16-,17+
> <INCHI_KEY>
JMXKCYUTURMERF-CALCHBBNSA-N
> <FORMULA>
C18H35NO
> <MOLECULAR_WEIGHT>
281.484
> <EXACT_MASS>
281.271864751
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
36.29040781886553
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,6S)-4-cyclododecyl-2,6-dimethylmorpholine
> <ALOGPS_LOGP>
5.81
> <JCHEM_LOGP>
5.271501585
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.975809062054552
> <JCHEM_POLAR_SURFACE_AREA>
12.47
> <JCHEM_REFRACTIVITY>
86.52039999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.31e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-4-cyclododecyl-2,6-dimethylmorpholine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006280
> <GENERIC_NAME>
cis-Dodemorph
$$$$