Mrv1652307282022262D
21 22 0 0 0 0 999 V2000
-0.6865 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4735 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 -2.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 -1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 -1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 -2.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 -1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 -2.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
16 13 1 0 0 0 0
16 14 1 0 0 0 0
17 3 1 0 0 0 0
17 4 1 0 0 0 0
17 5 1 0 0 0 0
17 15 1 0 0 0 0
18 10 1 0 0 0 0
18 11 1 0 0 0 0
19 7 1 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
20 18 1 0 0 0 0
21 16 1 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006307
> <DATABASE_NAME>
CDB
> <SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
> <INCHI_KEY>
PUYXTUJWRLOUCW-UHFFFAOYSA-N
> <FORMULA>
C18H35NO2
> <MOLECULAR_WEIGHT>
297.476
> <EXACT_MASS>
297.266779369
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
37.33100582326233
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
4.381538427666666
> <ALOGPS_LOGS>
-4.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.341719283753418
> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003
> <JCHEM_REFRACTIVITY>
88.3808
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
prosper
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006307
> <GENERIC_NAME>
Spiroxamine
$$$$