Mrv1652303192001383D
15 16 0 0 0 0 999 V2000
-2.5983 -1.5276 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -2.2479 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 -0.7662 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 3.1542 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 1.2434 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 1.5524 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 1.2719 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 0.5536 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 -0.9136 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 -1.8175 0.2170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6474 -0.1791 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 1.9229 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 -0.6298 0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3779 0.8226 -1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2679 -0.4779 -0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
14 7 1 1 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
15 9 1 1 0 0 0
13 10 1 6 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054488
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)[C@@H]1CCC(=C)[C@H]2CCC(C)=C[C@@H]12
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1
> <INCHI_KEY>
WRHGORWNJGOVQY-ZNMIVQPWSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
26.198640587429225
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,4aS,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
> <ALOGPS_LOGP>
4.48
> <JCHEM_LOGP>
4.506281368000001
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
67.52590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,8aS)-4-isopropyl-6-methyl-1-methylidene-3,4,4a,7,8,8a-hexahydro-2H-naphthalene
> <JCHEM_VEBER_RULE>
1
$$$$