56851703
  -OEChem-05082412372D

 35 37  0     0  0  0  0  0  0999 V2000
    6.0010    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    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
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    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
    8.6270   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.7847    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
    9.5331    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.2708    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
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    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
    8.6199   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3 23  1  0  0  0  0
  3 35  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
56851703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAUCAAADAiBmAAwyMLQQgCJAiTSSwCCAAAlAgAoiAEAbMoIJnLAlZGEcQhk0AHI2Ye8yKCOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-nitro-1-naphthyl)amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-nitro-1-naphthalenyl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-nitro-1-naphthyl)amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZLIDMWNTWSBTSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
308.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
11  13  8
12  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
7  12  8
7  8  8
7  9  8
8  11  8
9  10  8
9  14  8

$$$$