8050
  -OEChem-11232502522D

 35 34  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
    8.0622    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
    8.9282    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
    9.7942    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
   10.6603    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
   11.5263    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
    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
    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
    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
    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
   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
    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
   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
    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
   11.8363    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
121

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl decanoate

> <PUBCHEM_IUPAC_NAME>
methyl decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YRHYCMZPEVDGFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
186.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.29

> <PUBCHEM_SMILES>
CCCCCCCCCC(=O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
