
  Mrv0541 02231220492D          

 33 33  0  0  0  0            999 V2000
   14.0114  -14.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -15.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0114  -13.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693  -14.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982   -8.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693   -9.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5836   -8.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982   -7.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548  -11.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5836   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -12.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -13.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548  -12.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127   -7.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693   -8.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258  -13.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982   -5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548  -14.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258  -14.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4404  -14.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693  -13.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   -4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1561   -3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0114  -15.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548  -16.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004125

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+

> <INCHI_KEY>
XGCJRRDNIMSYNC-INVBOZNNSA-N

> <FORMULA>
C29H42O4

> <MOLECULAR_WEIGHT>
454.6414

> <EXACT_MASS>
454.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.208319019632654

> <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)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
7.197842641

> <ALOGPS_LOGS>
-5.71

> <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>
143.78959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 4

> <JCHEM_VEBER_RULE>
0

$$$$
