95004
  -OEChem-04252400552D

 25 25  0     0  0  0  0  0  0999 V2000
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  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   -3.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    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
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 16  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
95004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZIqIIDKAlZGEIABglSIIyAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-carbamoyl-2-(4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-carbamoyl-2-(4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-carbamoyl-2-(4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-carbamoyl-2-(4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-2-(4-nitrophenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-carbamoyl-2-(4-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N3O4/c10-9(14)11-8(13)5-6-1-3-7(4-2-6)12(15)16/h1-4H,5H2,(H3,10,11,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
AGDWMWXDXXWYEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
223.05930578

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
223.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)NC(=O)N)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)NC(=O)N)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.05930578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  13  8
12  14  8
8  10  8
8  11  8

$$$$