Mrv1652306172222042D
28 27 0 0 0 0 999 V2000
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 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
3.5724 0.4125 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
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 2 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 13 2 0 0 0 0
22 4 2 0 0 0 0
22 8 1 0 0 0 0
22 14 1 0 0 0 0
23 5 1 0 0 0 0
23 15 1 0 0 0 0
23 17 2 0 0 0 0
24 6 1 0 0 0 0
24 16 2 0 0 0 0
24 18 1 0 0 0 0
25 7 1 0 0 0 0
25 19 1 0 0 0 0
25 20 2 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 20 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0055770
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C25H40/c1-8-22(4)14-10-16-24(6)18-12-20-25(7)19-11-17-23(5)15-9-13-21(2)3/h8,13,16-17,20H,1,4,9-12,14-15,18-19H2,2-3,5-7H3/b23-17+,24-16+,25-20+
> <INCHI_KEY>
ZAENFYLULMRPFH-ITTVFDGXSA-N
> <FORMULA>
C25H40
> <MOLECULAR_WEIGHT>
340.595
> <EXACT_MASS>
340.313001288
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
46.25637221368431
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene
> <JCHEM_LOGP>
8.516242961666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
119.78679999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E)-7,11,15,19-tetramethyl-3-methylideneicosa-1,6,10,14,18-pentaene
> <JCHEM_VEBER_RULE>
0
$$$$