
  Mrv0541 02241203552D          

 43 43  0  0  0  0            999 V2000
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    4.5436  -11.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6868  -12.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014  -11.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158  -12.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304  -11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447  -12.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2593  -11.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736  -12.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882  -11.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4026  -12.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1171  -11.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315  -12.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -10.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2604  -12.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9750  -11.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6894  -12.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9753  -10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4039  -11.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1183  -12.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8329  -11.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5472  -12.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8332  -10.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2618  -11.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9762  -12.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6907  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1197  -11.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1200  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1191  -13.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6911  -10.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6899  -14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2613  -13.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 34 37  1  0  0  0  0
 40 39  1  0  0  0  0
 36 39  1  0  0  0  0
 41 32  1  0  0  0  0
 42 35  1  0  0  0  0
 43 33  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001855

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=C(O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+

> <INCHI_KEY>
DYOSCPIQEYRQEO-LPHQIWJTSA-N

> <FORMULA>
C39H60O4

> <MOLECULAR_WEIGHT>
592.8913

> <EXACT_MASS>
592.449160408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
75.45062988037229

> <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]-5,6-dimethoxy-3-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
11.591332405

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
191.24320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol-6

> <JCHEM_VEBER_RULE>
0

$$$$
