123441
  -OEChem-04262405212D

  5  4  0     0  0  0  0  0  0999 V2000
    4.2690    0.6550    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
    2.5369   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  3  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
29.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAAAAAAAAgBACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethynol

> <PUBCHEM_IUPAC_CAS_NAME>
ethynol

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethynol

> <PUBCHEM_IUPAC_NAME>
ethynol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethynol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethynol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2O/c1-2-3/h1,3H

> <PUBCHEM_IUPAC_INCHIKEY>
QFXZANXYUCUTQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
42.010564683

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2O

> <PUBCHEM_MOLECULAR_WEIGHT>
42.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
42.010564683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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

$$$$