Mrv0541 10221219202D          

 44 44  0  0  0  0            999 V2000
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    4.5493   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    6.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    8.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    6.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -5.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8348    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5506   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6940   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1229   -6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9769    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4059    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   10.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 43  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003828

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=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)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+

> <INCHI_KEY>
UYOTUQMGDWWWEX-KEZUSTJDSA-N

> <FORMULA>
C41H62O3

> <MOLECULAR_WEIGHT>
602.9292

> <EXACT_MASS>
602.46989585

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.49135176056923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

> <ALOGPS_LOGP>
9.06

> <JCHEM_LOGP>
12.450727891333333

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631312969719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
198.94040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23438

> <GENERIC_NAME>
2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol

$$$$