Mrv1652305142122482D
18 20 0 0 1 0 999 V2000
1.2564 3.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 0.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8213 1.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4864 1.7817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2338 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 1.2968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5244 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 2.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 2.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
10 1 1 0 0 0 0
10 7 2 0 0 0 0
11 2 1 6 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 6 1 0 0 0 0
13 10 1 0 0 0 0
14 3 1 0 0 0 0
14 4 1 0 0 0 0
14 8 1 0 0 0 0
14 9 1 0 0 0 0
15 9 1 6 0 0 0
15 11 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
11 16 1 1 0 0 0
12 17 1 1 0 0 0
13 18 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002390
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)CC[C@@]2([H])C(C)=C[C@]3([H])CC(C)(C)C[C@]123
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
> <INCHI_KEY>
YGIVIHRLDOVJLL-GUIRCDHDSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
25.760470650069195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5S,8S)-2,6,10,10-tetramethyltricyclo[6.3.0.0^{1,5}]undec-6-ene
> <ALOGPS_LOGP>
4.90
> <JCHEM_LOGP>
4.101158186333333
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
65.6944
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S)-2,6,10,10-tetramethyltricyclo[6.3.0.0^{1,5}]undec-6-ene
> <JCHEM_VEBER_RULE>
1
$$$$