6579
  -OEChem-01250809482D

 10  9  0     0  0  0  0  0  0999 V2000
    3.7321   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6800    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_ID_TYPE>
1

> <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>
prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylamide

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2

> <PUBCHEM_CACTVS_XLOGP>
-0.5

> <PUBCHEM_EXACT_MASS>
71.037114

> <PUBCHEM_MOLECULAR_FORMULA>
C3H5NO

> <PUBCHEM_MOLECULAR_WEIGHT>
71.0779

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
8144311

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:28619

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Propenamide
79-06-1
Acrylamide
Akrylamid
CHEBI:28619
ethylenecarboxamide
prop-2-enamide

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-06-1

> <PUBCHEM_XREF_EXT_ID>
CHEBI:28619

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28619

> <PUBCHEM_CID_ASSOCIATIONS>
6579  1

$$$$