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>
4808

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01659

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.5.1.4
Is a reactant or product of enzyme EC 4.2.1.84

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Propenamide
79-06-1
Acrylamide
C01659

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-06-1

> <PUBCHEM_XREF_EXT_ID>
C01659

> <PUBCHEM_GENBANK_PROTEIN_ID>
3114472
3114473
3114474
3114475
3114476
3114477
3114478
3114479
4388935
4388936
4388937
4388938
24158676
24158677
50513824
50513825
50513826
50513827
50513828
50513829
50513830
50513831
56554250
56554251
88192694
88192695
88192696
88192697
88192698
88192699
88192708
88192709
88192710
88192711
90109170
90109171

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01659

> <PUBCHEM_CID_ASSOCIATIONS>
6579  1

$$$$