Mrv1533006081518272D
15 16 0 0 1 0 999 V2000
14.0195 -9.1611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7037 -9.1611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5022 -9.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5022 -8.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5972 -8.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2964 -8.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2927 -9.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1445 -9.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2789 -9.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2494 -10.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2827 -8.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4632 -8.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4707 -9.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0521 -9.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2713 -9.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 6 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 1 0 0 0
3 9 1 0 0 0 0
3 10 2 0 0 0 0
4 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
9 11 1 0 0 0 0
13 14 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0012894
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1
> <INCHI_KEY>
YFLSTROSSKYYNK-CABCVRRESA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
25.2720847458581
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene
> <ALOGPS_LOGP>
6.03
> <JCHEM_LOGP>
4.532337415333334
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
67.37889999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trichodiene
> <JCHEM_VEBER_RULE>
1
$$$$