69388
  -OEChem-11232504052D

 13 12  0     0  0  0  0  0  0999 V2000
    3.7321    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  3  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABABIGACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid prop-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynyl acetate

> <PUBCHEM_IUPAC_NAME>
prop-2-ynyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid propargyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O2/c1-3-4-7-5(2)6/h1H,4H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RIZZXCJMFIGMON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
98.036779430

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
98.10

> <PUBCHEM_SMILES>
CC(=O)OCC#C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=O)OCC#C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.036779430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
