78903
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8100    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    1.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  3  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABABIGACQCAgAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethynylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (1-ethynylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethynylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(1-ethynylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethynylcyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethynylcyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h1H,4-8H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YASSLXHVJQGNOK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
166.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1(CCCCC1)C#C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1(CCCCC1)C#C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
