Mrv0541 07251214112D
53 53 0 0 0 0 999 V2000
9.5864 -9.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5864 -10.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3051 -10.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0240 -10.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0240 -9.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3051 -8.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5814 -10.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2875 -10.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9927 -10.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6983 -10.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9927 -11.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -8.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3051 -8.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8676 -8.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8676 -8.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8676 -10.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1589 -10.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3051 -11.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7538 -10.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4683 -10.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -10.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8771 -10.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1693 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
5 17 1 0 0 0 0
6 18 2 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
2 21 1 0 0 0 0
21 22 1 0 0 0 0
3 23 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 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
26 28 1 0 0 0 0
24 10 1 0 0 0 0
7 32 1 0 0 0 0
29 37 1 0 0 0 0
34 42 1 0 0 0 0
39 47 1 0 0 0 0
44 52 1 0 0 0 0
4 49 1 0 0 0 0
11 27 1 0 0 0 0
M STY 1 1 MUL
M SCN 1 1 HT
M SAL 1 15 7 8 9 10 16 24 25 26 27 28 29 30 31 32 33
M SAL 1 15 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
M SAL 1 5 49 50 51 52 53
M SPA 1 5 7 8 9 10 16
M SDI 1 4 11.4539 -11.1634 11.4539 -9.9599
M SDI 1 4 14.1513 -9.9599 14.1513 -11.1634
M SBL 1 2 53 52
M SMT 1 7
M END
> <DATABASE_ID>
MMDBc0017738
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
> <INCHI_KEY>
ICFIZJQGJAJRSU-SGHXUWJISA-N
> <FORMULA>
C49H74O4
> <MOLECULAR_WEIGHT>
727.1095
> <EXACT_MASS>
726.558710856
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
93.24779585886972
> <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,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
9.39
> <JCHEM_LOGP>
13.836699740999999
> <ALOGPS_LOGS>
-6.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888
> <JCHEM_POLAR_SURFACE_AREA>
52.6
> <JCHEM_REFRACTIVITY>
239.00000000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.38e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 8
> <JCHEM_VEBER_RULE>
0
$$$$