12309
  -OEChem-05042415472D

 13 12  0     0  0  0  0  0  0999 V2000
    5.1350   -0.1550    0.0000 C   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
    6.0010   -0.6550    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
    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
    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
    5.6910   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.1181    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  3  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
44.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAABAGAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pent-1-yne

> <PUBCHEM_IUPAC_CAS_NAME>
1-pentyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
pent-1-yne

> <PUBCHEM_IUPAC_NAME>
pent-1-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pent-1-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pent-1-yne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBXNCJKFFQIKKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
68.062600255

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8

> <PUBCHEM_MOLECULAR_WEIGHT>
68.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC#C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
68.062600255

> <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_COORDINATE_TYPE>
1
5
255

$$$$