Mrv1652306172222042D
40 39 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
17.8618 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -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
14.2894 -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
11.4315 -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
8.5737 -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
15.7184 -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
12.8605 -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
10.0026 -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
16.4328 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
15.0039 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
13.5749 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
12.1460 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
10.7171 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
9.2881 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
17.1473 -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
14.2894 -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
11.4315 -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
8.5737 -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
13.5749 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
10.7171 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
10 1 2 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 13 1 0 0 0 0
22 14 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 15 1 0 0 0 0
28 16 1 0 0 0 0
29 2 1 0 0 0 0
29 3 1 0 0 0 0
29 17 2 0 0 0 0
30 4 2 0 0 0 0
30 10 1 0 0 0 0
30 18 1 0 0 0 0
31 5 1 0 0 0 0
31 19 1 0 0 0 0
31 21 2 0 0 0 0
32 6 1 0 0 0 0
32 20 2 0 0 0 0
32 22 1 0 0 0 0
33 7 1 0 0 0 0
33 23 1 0 0 0 0
33 25 2 0 0 0 0
34 8 1 0 0 0 0
34 24 2 0 0 0 0
34 26 1 0 0 0 0
35 9 1 0 0 0 0
35 27 1 0 0 0 0
35 28 2 0 0 0 0
36 20 1 0 0 0 0
37 21 1 0 0 0 0
38 24 1 0 0 0 0
39 25 1 0 0 0 0
40 28 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0055771
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CCC(=C)C=C)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+
> <INCHI_KEY>
YNWDINKHLIWBQT-YDTSVZKTSA-N
> <FORMULA>
C35H56
> <MOLECULAR_WEIGHT>
476.833
> <EXACT_MASS>
476.438201803
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
65.2679017928303
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene
> <JCHEM_LOGP>
11.835671511666668
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
167.39200000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene
> <JCHEM_VEBER_RULE>
0
$$$$