6579
 OpenBabel05082101102D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
57.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAAAAABAAACIACFSEACAAAAAAAAIAAAAAEAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-enamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propenamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enamide

>  <PUBCHEM_IUPAC_NAME>
prop-2-enamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

>  <PUBCHEM_IUPAC_INCHIKEY>
HRPVXLWXLXDGHG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.7

>  <PUBCHEM_EXACT_MASS>
71.037114

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
71.08

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

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

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
71.037114

>  <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

$$$$
