70686744
  -OEChem-05082422102D

 44 45  0     0  0  0  0  0  0999 V2000
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 N   0  3  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
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    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
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70686744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEHbMoOJjrEtZuHeajm1FHI+ce6yTCeCAABAAACEAAQAAIAAAQgAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-butoxy-4-nitrobenzoyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3-butoxy-4-nitrobenzoyl)amino]benzoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O6/c1-2-3-10-26-16-11-12(8-9-15(16)20(24)25)17(21)19-14-7-5-4-6-13(14)18(22)23/h4-9,11H,2-3,10H2,1H3,(H,19,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LPANIPHXDYNVBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
358.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.11648630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
12  15  8
13  14  8
13  17  8
15  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$