16774741
  -OEChem-04232422512D

 39 40  0     0  0  0  0  0  0999 V2000
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0010    1.5000    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    0.5000    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
    6.8671    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
    4.2690   -2.5000    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
    6.8671    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   -2.5000    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
    4.2690    4.5000    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
    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
    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
    6.0010    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    4.5000    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 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 39  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 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 21  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16774741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyBmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJzrEtZuEcahn1BXI+ce+6DyOAACBSAACAAAAAQKQAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3,5-dimethoxybenzoyl)amino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O7/c1-24-11-5-9(6-12(8-11)25-2)15(19)17-14-4-3-10(18(22)23)7-13(14)16(20)21/h3-8H,1-2H3,(H,17,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MUFLRTQHXUUMEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
346.08010079

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
346.29

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

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

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.08010079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$