13566
  -OEChem-01170811262D

 11 10  0     0  0  0  0  0  0999 V2000
    6.0010   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   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
    3.8705   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -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  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  3  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
13566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
47.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgBAGAAAAAgAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-3-yn-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-3-yn-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2

> <PUBCHEM_CACTVS_XLOGP>
-0.1

> <PUBCHEM_EXACT_MASS>
70.041865

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O

> <PUBCHEM_MOLECULAR_WEIGHT>
70.08984

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.041865

> <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_SUBSTANCE_ID>
12080346

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC01700120

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=15733">Acros Organics 15733</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of 41679">Alfa-Aesar 41679</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A11477">Alfa-Aesar A11477</A>
<a target=_blank href="mailto:sales@oakwoodchemical.com?SUBJECT=price and availability of 009077">Oakwood Chemical 009077</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
927-74-2
ZINC01700120

> <PUBCHEM_GENERIC_REGISTRY_NAME>
927-74-2

> <PUBCHEM_XREF_EXT_ID>
ZINC01700120

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=1700120

> <PUBCHEM_CID_ASSOCIATIONS>
13566  1

$$$$