Mrv0541 11141217062D
42 42 0 0 0 0 999 V2000
-6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 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 -1.6500 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
-5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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
-5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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 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
0.0000 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 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 10 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 13 1 0 0 0 0
23 22 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
24 14 2 0 0 0 0
25 3 1 0 0 0 0
25 15 1 0 0 0 0
25 16 2 0 0 0 0
26 4 1 0 0 0 0
26 17 1 0 0 0 0
26 18 2 0 0 0 0
27 5 1 0 0 0 0
27 19 1 0 0 0 0
27 20 2 0 0 0 0
28 6 1 0 0 0 0
28 21 1 0 0 0 0
28 22 2 0 0 0 0
29 7 1 0 0 0 0
30 23 1 0 0 0 0
30 29 2 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
34 33 2 0 0 0 0
35 31 2 0 0 0 0
36 32 2 0 0 0 0
37 8 1 0 0 0 0
37 33 1 0 0 0 0
38 9 1 0 0 0 0
38 34 1 0 0 0 0
39 16 1 0 0 0 0
40 18 1 0 0 0 0
41 20 1 0 0 0 0
42 22 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031896
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+
> <INCHI_KEY>
NYFAQDMDAFCWPU-UVCHAVPFSA-N
> <FORMULA>
C34H50O4
> <MOLECULAR_WEIGHT>
522.7584
> <EXACT_MASS>
522.370910088
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
64.04545097019337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
7.63
> <JCHEM_LOGP>
8.857556915999998
> <ALOGPS_LOGS>
-6.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
167.59220000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.83e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 5
> <JCHEM_VEBER_RULE>
0
$$$$