Mrv1652305152110582D
60 60 0 0 0 0 999 V2000
-10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 9.9000 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 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
2.1434 1.2375 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
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 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
1.4289 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 2 0 0 0 0
19 15 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 16 2 0 0 0 0
24 18 2 0 0 0 0
25 17 1 0 0 0 0
26 16 1 0 0 0 0
27 17 2 0 0 0 0
28 18 1 0 0 0 0
32 29 1 0 0 0 0
33 31 1 0 0 0 0
34 30 2 0 0 0 0
35 1 1 0 0 0 0
35 2 1 0 0 0 0
35 19 2 0 0 0 0
36 3 1 0 0 0 0
36 4 1 0 0 0 0
36 29 2 0 0 0 0
37 5 1 0 0 0 0
37 20 2 0 0 0 0
37 23 1 0 0 0 0
38 6 1 0 0 0 0
38 21 2 0 0 0 0
38 24 1 0 0 0 0
39 7 1 0 0 0 0
39 22 1 0 0 0 0
39 25 2 0 0 0 0
40 8 1 0 0 0 0
40 26 2 0 0 0 0
40 27 1 0 0 0 0
41 9 1 0 0 0 0
41 28 2 0 0 0 0
41 30 1 0 0 0 0
42 10 1 0 0 0 0
42 31 2 0 0 0 0
43 32 1 0 0 0 0
43 33 1 0 0 0 0
44 34 1 0 0 0 0
44 42 1 0 0 0 0
45 11 1 0 0 0 0
45 12 1 0 0 0 0
45 43 1 0 0 0 0
45 44 1 0 0 0 0
46 13 1 0 0 0 0
47 14 1 0 0 0 0
48 16 1 0 0 0 0
49 17 1 0 0 0 0
50 18 1 0 0 0 0
51 20 1 0 0 0 0
52 21 1 0 0 0 0
53 23 1 0 0 0 0
54 24 1 0 0 0 0
55 25 1 0 0 0 0
56 26 1 0 0 0 0
57 27 1 0 0 0 0
58 28 1 0 0 0 0
59 30 1 0 0 0 0
60 34 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018820
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1C(C)=CCC(CC=C(C)C)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
> <INCHI_KEY>
DFDWGGSDLBSJMW-LXKGNRKPSA-N
> <FORMULA>
C45H64
> <MOLECULAR_WEIGHT>
605.007
> <EXACT_MASS>
604.500802061
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
109
> <JCHEM_AVERAGE_POLARIZABILITY>
82.17495306878044
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene
> <ALOGPS_LOGP>
9.88
> <JCHEM_LOGP>
13.073778990666668
> <ALOGPS_LOGS>
-6.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
218.72570000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.67e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene
> <JCHEM_VEBER_RULE>
0
$$$$