54176189
  -OEChem-04252406202D

 35 36  0     0  0  0  0  0  0999 V2000
    7.1962   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54176189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIwzoLQRgCJAiXSWwKCCAAlIgAoiAFGbMoOJjrEtZ+Heajm1BHY+ce8yCCOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-5-[(2-phenoxyacetyl)amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-5-[(1-oxo-2-phenoxyethyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-5-[(2-phenoxyacetyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-nitro-5-[(2-phenoxyacetyl)amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-5-(2-phenoxyethanoylamino)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitro-5-[(2-phenoxyacetyl)amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O6/c18-14(9-23-11-4-2-1-3-5-11)16-10-6-7-13(17(21)22)12(8-10)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OYNOHTMIBKCONX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
316.06953611

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.06953611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
10  12  8
12  14  8
13  14  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
9  11  8
9  13  8

$$$$