10110
  -OEChem-07191013262D

  7  6  0     0  0  0  0  0  0999 V2000
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    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  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgBIGACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-propynoic acid

> <PUBCHEM_IUPAC_NAME>
prop-2-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propiolic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

> <PUBCHEM_NIST_INCHIKEY>
UORVCLMRJXCDCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
70.005479

> <PUBCHEM_MOLECULAR_FORMULA>
C3H2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
70.04678

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.005479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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
3

$$$$

