Mrv0541 08141218062D
59 60 0 0 0 0 999 V2000
15.0039 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 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
1.4289 2.4750 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 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
2.1434 1.2375 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
2.8579 0.8250 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
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 2 0 0 0 0
19 12 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 18 1 0 0 0 0
33 10 1 0 0 0 0
34 11 1 0 0 0 0
36 35 1 0 0 0 0
38 1 1 0 0 0 0
38 2 1 0 0 0 0
38 19 2 0 0 0 0
39 3 1 0 0 0 0
39 20 1 0 0 0 0
39 21 2 0 0 0 0
40 4 1 0 0 0 0
40 22 1 0 0 0 0
40 23 2 0 0 0 0
41 5 1 0 0 0 0
41 24 1 0 0 0 0
41 25 2 0 0 0 0
42 6 1 0 0 0 0
42 26 1 0 0 0 0
42 27 2 0 0 0 0
43 7 1 0 0 0 0
43 28 1 0 0 0 0
43 29 2 0 0 0 0
44 8 1 0 0 0 0
44 30 1 0 0 0 0
44 31 2 0 0 0 0
45 9 1 0 0 0 0
45 32 1 0 0 0 0
45 35 2 0 0 0 0
46 36 1 0 0 0 0
46 37 1 0 0 0 0
47 33 2 0 0 0 0
48 34 2 0 0 0 0
48 47 1 0 0 0 0
49 37 2 0 0 0 0
49 47 1 0 0 0 0
50 46 2 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
52 50 1 0 0 0 0
53 21 1 0 0 0 0
54 23 1 0 0 0 0
55 25 1 0 0 0 0
56 27 1 0 0 0 0
57 29 1 0 0 0 0
58 31 1 0 0 0 0
59 35 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031569
> <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])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(O)C2=CC=CC=C2C(O)=C1)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+
> <INCHI_KEY>
FGYPGICSXJEKCG-AENDIINCSA-N
> <FORMULA>
C50H72O2
> <MOLECULAR_WEIGHT>
705.1055
> <EXACT_MASS>
704.553231548
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
91.60472859234577
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol
> <ALOGPS_LOGP>
10.00
> <JCHEM_LOGP>
15.702158853666667
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.021129286846378
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16111191617179
> <JCHEM_PKA_STRONGEST_BASIC>
-6.01022526740351
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
237.33100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-demethylmenaquinol-8
> <JCHEM_VEBER_RULE>
0
$$$$