71382022
  -OEChem-05062420232D

 26 26  0     0  0  0  0  0  0999 V2000
    5.1350   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3800    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 11  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 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  3  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>
71382022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAAAZMqIICKAkZGAIABglSIIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-carbamoyl-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-carbamoyl-3-(4-nitrophenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-carbamoyl-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-carbamoyl-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-carbamoyl-3-(4-nitrophenyl)acrylamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
ULQDSTRLXFPPEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
235.05930578

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
235.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)NC(=O)N)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC(=O)NC(=O)N)[N+](=O)[O-]

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

$$$$