16777507
  -OEChem-05072405512D

 35 36  0     0  0  0  0  0  0999 V2000
    7.7331    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  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 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 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>
16777507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyBmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuEcahm1BHI+ce+yDCOAACBQAACAAAAAQKAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-methoxybenzoyl)amino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3-methoxyphenyl)-oxomethyl]amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-methoxybenzoyl)amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3-methoxybenzoyl)amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-methoxyphenyl)carbonylamino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(m-anisoylamino)-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O6/c1-23-11-4-2-3-9(7-11)14(18)16-13-6-5-10(17(21)22)8-12(13)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KPSXJXAGNNANPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
316.06953611

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)NC2=C(C=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  13  8
11  17  8
11  18  8
12  16  8
13  15  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
9  10  8
9  12  8

$$$$