51001535
  -OEChem-05042420142D

 62 63  0     0  0  0  0  0  0999 V2000
    6.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -6.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5010   -5.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -6.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6900    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 26  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 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8 28  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  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
51001535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJjrE9ZuGeajk1BHI+ce/yKCOgEAAQAASAAAAgACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-decoxyanilino)-oxomethyl]-3-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-decoxyphenyl)carbamoyl]-3-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-decoxyphenyl)carbamoyl]-3-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-decoxyphenyl)carbamoyl]-3-nitro-benzoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
QMJDERPXOFMNHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
442.21038668

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.21038668

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$