161936
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    5.9641    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    1.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  3  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABABIGACQCAgAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwOAOgAAAAAAAAAAAAAAAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethynyl-2-sec-butyl-cyclohexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (2-butan-2-yl-1-ethynylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-butan-2-yl-1-ethynylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(2-butan-2-yl-1-ethynylcyclohexyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-butan-2-yl-1-ethynyl-cyclohexyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethynyl-2-sec-butyl-cyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PKVIIPGIGKYQFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
222.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1CCCCC1(C#C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1CCCCC1(C#C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3  5  3
4  12  3
6  11  3

$$$$
