59448152
  -OEChem-05102423042D

 36 37  0     0  0  0  0  0  0999 V2000
    8.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 O   0  5  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
    5.1350    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    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
    4.2690   -1.0000    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
    4.2690   -2.0000    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
    6.0010    2.0000    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
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    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
    3.4030   -0.5000    0.0000 C   0  0  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
    9.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
59448152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyhmAIyzoLQRgCJAiTSSwCCCAAlIgAoiAEGbMoMJnrEtZuGeajm0BHI+ce8yCCOAECAQAACAAAAgQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxyanilino)-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyanilino)-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxyanilino)-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxyanilino)-5-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethoxyphenyl)amino]-5-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-nitro-2-(p-phenetidino)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O5/c1-2-22-12-6-3-10(4-7-12)16-14-8-5-11(17(20)21)9-13(14)15(18)19/h3-9,16H,2H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
RFVINDWAONCWIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
302.09027155

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.09027155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
11  17  8
12  15  8
13  18  8
14  19  8
15  17  8
16  18  8
16  19  8
8  10  8
8  11  8
9  13  8
9  14  8

$$$$