58598733
  -OEChem-04262415322D

 45 47  0     0  0  0  0  0  0999 V2000
    5.1350   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  2  0  0  0  0
  5 31  1  0  0  0  0
  5 45  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 31  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 27  2  0  0  0  0
 21 37  1  0  0  0  0
 22 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 31  1  0  0  0  0
 26 30  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  2  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
58598733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAUCAAADAyBmAAwzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGeajm1BHI+cf+yDCOAEABQAACAAAAgAKAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-carboxyphenoxy)-2-[[(3-nitrophenyl)-oxomethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-carboxyphenoxy)-2-[(3-nitrophenyl)carbonylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14N2O8/c24-19(12-3-1-5-14(9-12)23(29)30)22-18-8-7-16(11-17(18)21(27)28)31-15-6-2-4-13(10-15)20(25)26/h1-11H,(H,22,24)(H,25,26)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CGPWODFXVYESMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
422.07501541

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
422.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.07501541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  12  8
11  15  8
12  14  8
13  14  8
13  16  8
15  16  8
17  20  8
17  21  8
19  24  8
19  26  8
20  22  8
21  27  8
22  28  8
24  25  8
25  29  8
26  30  8
27  28  8
29  30  8

$$$$