88141426
  -OEChem-06192423242D

 31 32  0     0  0  0  0  0  0999 V2000
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
88141426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAjBmAQwwILQQACJAiVSUwCCAAAhAgAoiACAZIgIYCLAkZGUIAhglADIyAcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-N-(4-phenylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-N-(4-phenylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-<I>N</I>-(4-phenylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-nitro-N-(4-phenylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-N-(4-phenylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitro-N-(4-phenylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O3/c17-14(10-16(18)19)15-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
KHCLQSAYJCLLCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
256.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
256.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
13  15  8
14  16  8
15  18  8
16  18  8
6  10  8
6  9  8
7  13  8
7  14  8
8  11  8
8  12  8
9  11  8

$$$$
