8137
 OpenBabel05082101102D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    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
    3.7320   -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    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.2869    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
    1.4631   -0.5600    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8137

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
183

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABABIEACQCAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl non-2-ynoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-nonynoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl non-2-ynoate

>  <PUBCHEM_IUPAC_NAME>
methyl non-2-ynoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl non-2-ynoate

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NTLJTUMJJWVCTL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <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

$$$$
