60008162
  -OEChem-05142411482D

 35 36  0     0  0  0  0  0  0999 V2000
    5.4641    4.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 35  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  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 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
60008162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBUCAABrAyBmAIyzoLQRgCJAiXSWwCCCAAlIgQoiAEHbOoOJjrEtZuFcahm1FHI+9e6yTCeCAAhEAACEAAQAEIgAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-2-[(3-methoxy-4-nitro-benzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-2-[[(3-methoxy-4-nitrophenyl)-oxomethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-2-[(3-methoxy-4-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
5-bromo-2-[(3-methoxy-4-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-2-[(3-methoxy-4-nitro-phenyl)carbonylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-2-[(3-methoxy-4-nitro-benzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11BrN2O6/c1-24-13-6-8(2-5-12(13)18(22)23)14(19)17-11-4-3-9(16)7-10(11)15(20)21/h2-7H,1H3,(H,17,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RJEVRCDVCKYVOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
393.98005

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11BrN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
395.16

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.98005

> <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  12  8
10  16  8
11  15  8
11  19  8
12  14  8
14  17  8
15  20  8
16  18  8
17  18  8
19  21  8
20  22  8
21  22  8

$$$$