12732
  -OEChem-11242522232D

 16 15  0     0  0  0  0  0  0999 V2000
    3.7321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -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  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  3  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAABAGAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hex-1-yne

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
hex-1-yne

> <PUBCHEM_IUPAC_NAME>
hex-1-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hex-1-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hex-1-yne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CGHIBGNXEGJPQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
82.078250319

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10

> <PUBCHEM_MOLECULAR_WEIGHT>
82.14

> <PUBCHEM_SMILES>
CCCCC#C

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCC#C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
82.078250319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
