Mrv1533006041518012D
35 35 0 0 1 0 999 V2000
13.4990 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2134 -8.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9279 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6423 -8.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3567 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0712 -8.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7856 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2134 -7.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0712 -7.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7856 -9.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5000 -10.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2145 -9.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2145 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5000 -8.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9423 -10.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7893 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0740 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3587 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6434 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2127 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7821 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 -9.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3587 -7.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -7.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 -7.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -9.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -8.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 -9.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 -7.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 1 0 0 0 0
6 9 1 1 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
7 14 2 0 0 0 0
12 15 1 0 0 0 0
1 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
18 29 1 0 0 0 0
22 30 1 0 0 0 0
26 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0017320
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1
> <INCHI_IDENTIFIER>
InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1
> <INCHI_KEY>
JNKLTDAEXGOBGE-NLSUEFBUSA-N
> <FORMULA>
C35H56
> <MOLECULAR_WEIGHT>
476.833
> <EXACT_MASS>
476.438201803
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
64.61858780291266
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene
> <ALOGPS_LOGP>
9.43
> <JCHEM_LOGP>
11.460450356333332
> <ALOGPS_LOGS>
-6.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
166.56580000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.59e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene
> <JCHEM_VEBER_RULE>
0
$$$$