70565033
  -OEChem-05122406342D

 65 64  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9303    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0833    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 57  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  2  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  2  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70565033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
palmitic acid;toluene

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid;toluene

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecanoic acid;toluene

> <PUBCHEM_IUPAC_NAME>
hexadecanoic acid;toluene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecanoic acid;methylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid;toluene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O2.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7-5-3-2-4-6-7/h2-15H2,1H3,(H,17,18);2-6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LFWXQEYIKZOGOY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
348.302830514

> <PUBCHEM_MOLECULAR_FORMULA>
C23H40O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)O.CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O.CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.302830514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  23  8
21  24  8
23  25  8
24  25  8

$$$$