16775827
  -OEChem-04242420092D

 45 46  0     0  0  0  0  0  0999 V2000
    7.7331    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    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   -2.2500    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
    6.0010   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2500    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
    5.1350   -4.7500    0.0000 N   0  3  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
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    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
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16775827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEG7MoNJjrEtZuGearm1BHK+ce+3DLOIACBQAACQABAAQKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3,4-diethoxybenzoyl)amino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3,4-diethoxyphenyl)-oxomethyl]amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3,4-diethoxybenzoyl)amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3,4-diethoxybenzoyl)amino]-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3,4-diethoxyphenyl)carbonylamino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3,4-diethoxybenzoyl)amino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O7/c1-3-26-15-8-5-11(9-16(15)27-4-2)17(21)19-14-7-6-12(20(24)25)10-13(14)18(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QHCTVWNUZRNSKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
374.11140092

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
374.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)OCC

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.11140092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
10  16  8
11  13  8
11  14  8
12  17  8
12  19  8
13  18  8
16  18  8
17  20  8
19  22  8
20  21  8
21  22  8

$$$$