82694
 OpenBabel05082101102D

 37 36  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
    9.7942    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
    8.9282    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
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    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
   13.2583    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
    4.5981   -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
    2.0000    0.2500    0.0000 C   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
   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
    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
   11.1278    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    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
   12.7908    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    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
   12.9483    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82694

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABABIEACQCAgAAAAAAAAAAAAAAAAAAAIAAAACAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl undec-2-ynoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-undecynoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl undec-2-ynoate

>  <PUBCHEM_IUPAC_NAME>
ethyl undec-2-ynoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl undec-2-ynoate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WVNHQHYIPXYFQX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
