70679364
  -OEChem-05251308562D

 62 63  0     0  0  0  0  0  0999 V2000
    7.7331    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    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
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -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
    6.0010   -2.7500    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
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  2  0  0  0  0
  3 32  1  0  0  0  0
  3 62  1  0  0  0  0
  4 32  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70679364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGeajm1BHI+ce+yLCOAACBQAACAAAAAQKAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PZXIQAYPKSOMHD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
442.210387

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5048

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.210387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  31  8
29  30  8
30  31  8

$$$$