7859
  -OEChem-01170811342D

  8  7  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_ID_TYPE>
1

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

> <PUBCHEM_CACTVS_XLOGP>
-0.2

> <PUBCHEM_EXACT_MASS>
56.026215

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4O

> <PUBCHEM_MOLECULAR_WEIGHT>
56.06326

> <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_SUBSTANCE_ID>
14717698

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:28905

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Hydroxy-2-propyne
1-Propyn-3-ol
1-Propyn-3-yl alcohol
107-19-7
2-Propyn-1-ol
2-Propynol
2-Propynyl alcohol
3-Hydroxy-1-propyne
3-Propynol
Acetylene carbinol
Acetylenylcarbinol
CHEBI:28905
Ethynylcarbinol
Methanol, ethynyl-
NA 1986
Prop-2-in-1-ol
Prop-2-yn-1-ol
Prop-2-yne-1-ol
Propargyl alcohol
Propynyl alcohol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-19-7

> <PUBCHEM_XREF_EXT_ID>
CHEBI:28905

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28905

> <PUBCHEM_CID_ASSOCIATIONS>
7859  1

$$$$