4617778
  -OEChem-05062402422D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  3  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
4617778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAAAZMqIICKAkZGAIABglSIIyYcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-carbamoyl-3-(3-nitrophenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-carbamoyl-3-(3-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-carbamoyl-3-(3-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-3-(3-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-carbamoyl-3-(3-nitrophenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9N3O4/c11-10(15)12-9(14)5-4-7-2-1-3-8(6-7)13(16)17/h1-6H,(H3,11,12,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CVAPZRXTONIIRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
235.05930578

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
235.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.05930578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  15  1
13  14  8
8  11  8
8  9  8
9  10  8

$$$$