
  Mrv0541 10221219202D          

 42 42  0  0  0  0            999 V2000
    4.6691    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    5.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    8.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    7.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    7.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    5.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    5.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 19 25  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 23 29  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  2  0  0  0  0
 27 32  1  0  0  0  0
 33 37  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
 37 36  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
 38 36  2  0  0  0  0
 34 41  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003827

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=CC=CC(C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)C\C=C(/C)CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-30(2)14-15-31(3)16-17-32(4)18-19-33(5)20-21-34(6)22-23-35(7)24-25-36(8)26-27-37(9)28-29-38-12-11-13-39(42-10)40(38)41/h11-14,16,18,20,22,24,26,28,41H,15,17,19,21,23,25,27,29H2,1-10H3/b31-16+,32-18+,33-20+,34-22+,35-24+,36-26+,37-28+

> <INCHI_KEY>
CSWHQXJYVAFCED-KBSPPPJMSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.59793719670128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
11.746595498000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788458249131034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153651452715

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
193.15610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$
