9997
  -OEChem-04192415492D

  6  5  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
67.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAAAAAAAAABAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
buta-1,3-diyne

> <PUBCHEM_IUPAC_CAS_NAME>
buta-1,3-diyne

> <PUBCHEM_IUPAC_NAME_MARKUP>
buta-1,3-diyne

> <PUBCHEM_IUPAC_NAME>
buta-1,3-diyne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
buta-1,3-diyne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
buta-1,3-diyne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H2/c1-3-4-2/h1-2H

> <PUBCHEM_IUPAC_INCHIKEY>
LLCSWKVOHICRDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
50.0156500638

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2

> <PUBCHEM_MOLECULAR_WEIGHT>
50.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC#C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
50.0156500638

> <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

$$$$