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
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   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
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   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>
M2MDB001700

> <DATABASE_NAME>
M2MDB

> <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

> <MET_ID>
ECMDB21296

> <GENERIC_NAME>
Ubiquinone-8

$$$$