70555566
  -OEChem-04252423462D

 81 81  0     1  0  0  0  0  0999 V2000
   11.5263   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -6.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    8.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    7.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 81  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 14  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 15  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 16  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 17  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 18  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 19  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 24 28  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 71  1  0  0  0  0
 27 31  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 31  2  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70555566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(o-tolyl)docosanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylphenyl)docosanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylphenyl)docosanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-methylphenyl)docosanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylphenyl)docosanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(o-tolyl)behenic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(29(30)31)27-24-22-21-23-26(27)2/h21-24,28H,3-20,25H2,1-2H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
DZKLYFZNODEYHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.4

> <PUBCHEM_EXACT_MASS>
430.381080833

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381080833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  16  3
21  25  8
21  26  8
25  27  8
26  30  8
27  31  8
30  31  8

$$$$