9942115
  -OEChem-05132409062D

  6  5  0     0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9942115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAACAAAAAAAgAAAAAAAAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_NAME>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyne-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2O2/c3-1-2-4/h3-4H

> <PUBCHEM_IUPAC_INCHIKEY>
ZUQAPLKKNAQJAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
58.005479302

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
58.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#CO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
58.005479302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$