8201
  -OEChem-11232503002D

 59 58  0     0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl octadecanoate

> <PUBCHEM_IUPAC_NAME>
methyl octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9

> <PUBCHEM_EXACT_MASS>
298.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C19H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.5

> <PUBCHEM_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
