68205920
  -OEChem-05062421192D

 38 39  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  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 25  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  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
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68205920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyBmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEHbMoOJjrEtZuFcahm1BHY+ce/yLCOiAABQAASEAAQAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-methoxy-4-methylanilino)-oxomethyl]-6-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-methoxy-4-methylphenyl)carbamoyl]-6-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-methoxy-4-methylphenyl)carbamoyl]-6-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-methoxy-4-methyl-phenyl)carbamoyl]-6-nitro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O6/c1-9-6-7-11(13(8-9)24-2)17-15(19)10-4-3-5-12(18(22)23)14(10)16(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DXTAXNGOZNZXFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
330.08518617

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.08518617

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
11  17  8
12  16  8
13  16  8
13  18  8
15  18  8
17  20  8
19  21  8
20  21  8
9  12  8
9  15  8

$$$$