57339345
  -OEChem-05062412532D

 35 37  0     0  0  0  0  0  0999 V2000
    2.3660   -0.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  3  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
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57339345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAUAAAADAyBmBAwwILQQACJAqRSQwCCAAAlAgAoiAGAZMoIIDLAlbGEIQhgkADIyccZiYCOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-nitro-3-(trifluoromethyl)anilino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-nitro-3-(trifluoromethyl)anilino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-nitro-3-(trifluoromethyl)anilino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-[4-nitro-3-(trifluoromethyl)anilino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-nitro-3-(trifluoromethyl)phenyl]amino]naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-nitro-3-(trifluoromethyl)anilino]-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H9F3N2O4/c18-17(19,20)12-7-9(5-6-14(12)22(25)26)21-13-8-15(23)10-3-1-2-4-11(10)16(13)24/h1-8,21H

> <PUBCHEM_IUPAC_INCHIKEY>
CUSMTOKHCISQKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
362.05144126

> <PUBCHEM_MOLECULAR_FORMULA>
C17H9F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.26

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

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

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.05144126

> <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>
11  13  8
11  22  8
12  16  8
12  20  8
13  23  8
15  16  8
15  19  8
19  21  8
20  21  8
22  25  8
23  26  8
25  26  8

$$$$