
  Mrv1533005141516172D          

 49 49  0  0  0  0            999 V2000
   -4.3301    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736   -0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6737   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3882    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5316   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2461    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1039    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8184   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5329    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8184   -1.1142    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 12 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 44  1  0  0  0  0
 24 45  1  0  0  0  0
 28 46  1  0  0  0  0
 32 47  1  0  0  0  0
 36 48  1  0  0  0  0
 40 49  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000621

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=CC=CC(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)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

> <INCHI_KEY>
MARGKPIMNMASKJ-CMAXTTDKSA-N

> <FORMULA>
C47H72O2

> <MOLECULAR_WEIGHT>
669.091

> <EXACT_MASS>
668.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.19538398534257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-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]phenol

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
14.858576152999996

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
225.3631

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenyl-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
