10971
  -OEChem-04242420452D

 12 11  0     0  0  0  0  0  0999 V2000
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    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
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADgAQAAAACAABgAAAAABAAABIEAEQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-2-ynediamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-butynediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
but-2-ynediamide

> <PUBCHEM_IUPAC_NAME>
but-2-ynediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-2-ynediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-2-ynediamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)

> <PUBCHEM_IUPAC_INCHIKEY>
JBTGHKUTYAMZEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
112.027277375

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#CC(=O)N)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#CC(=O)N)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.027277375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$