7859
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7859

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
38.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgBAGAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-yn-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propyn-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-yn-1-ol

>  <PUBCHEM_IUPAC_NAME>
prop-2-yn-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-yn-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
prop-2-yn-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
TVDSBUOJIPERQY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
56.026215

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H4O

>  <PUBCHEM_MOLECULAR_WEIGHT>
56.06

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
56.026215

>  <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

$$$$
