Mrv1652306172222012D
49 50 0 0 0 0 999 V2000
12.1460 16.9125 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
0.7145 2.0625 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
0.7145 1.2375 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
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
1.4289 0.8250 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
3.5724 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
2.1434 1.2375 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
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
16 10 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 12 1 0 0 0 0
22 13 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 14 1 0 0 0 0
26 15 2 0 0 0 0
27 15 1 0 0 0 0
29 28 1 0 0 0 0
30 1 1 0 0 0 0
30 2 1 0 0 0 0
30 16 2 0 0 0 0
31 3 1 0 0 0 0
31 17 1 0 0 0 0
31 18 2 0 0 0 0
32 4 1 0 0 0 0
32 19 1 0 0 0 0
32 20 2 0 0 0 0
33 5 1 0 0 0 0
33 21 1 0 0 0 0
33 22 2 0 0 0 0
34 6 1 0 0 0 0
34 23 1 0 0 0 0
34 24 2 0 0 0 0
35 7 1 0 0 0 0
35 25 1 0 0 0 0
35 28 2 0 0 0 0
36 8 1 0 0 0 0
36 26 1 0 0 0 0
37 9 1 0 0 0 0
38 29 1 0 0 0 0
38 37 1 0 0 0 0
39 27 2 0 0 0 0
40 36 2 0 0 0 0
40 39 1 0 0 0 0
41 37 2 0 0 0 0
41 40 1 0 0 0 0
42 38 2 0 0 0 0
42 39 1 0 0 0 0
43 41 1 0 0 0 0
44 42 1 0 0 0 0
45 18 1 0 0 0 0
46 20 1 0 0 0 0
47 22 1 0 0 0 0
48 24 1 0 0 0 0
49 28 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0055656
> <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])CC1=C(O)C2=CC=CC(C)=C2C(O)=C1C)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C42H60O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28,43-44H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+
> <INCHI_KEY>
OCLDWCUJKRHBTH-RCIYGOBDSA-N
> <FORMULA>
C42H60O2
> <MOLECULAR_WEIGHT>
596.94
> <EXACT_MASS>
596.459331172
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
77.02141099613664
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethylnaphthalene-1,4-diol
> <JCHEM_LOGP>
13.409573082333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.329112861152357
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.401495415740682
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9982156311175965
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
199.80820000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3,5-dimethylnaphthalene-1,4-diol
> <JCHEM_VEBER_RULE>
0
$$$$