61451
 OpenBabel05082101102D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    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
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    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
    6.3301    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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    9.3267    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  3  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61451

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABABIEACQCAgAAAAAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl non-2-ynoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-nonynoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl non-2-ynoate

>  <PUBCHEM_IUPAC_NAME>
ethyl non-2-ynoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl non-2-ynoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
non-2-ynoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BFZNMUGAZYAMTG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC#CC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC#CC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <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

$$$$
