44465
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1212    1.9027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7179    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    4.1294    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -2.2878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -0.3182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -1.1294    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5677    0.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -4.1294    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8356   -3.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -2.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -2.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -2.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    3.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    2.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
M  CHG  4   7  -1   9  -1  12   1  13   1
M  END
>  <PUBCHEM_COMPOUND_CID>
44465

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
563

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOYAAGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQBEAAABrAiBGBQywIMQQACBAiRCQwCCAAAhAgQgiAAIdKoIYGLA0dGUIAhggIDIyhcQgAAOAACgQAQiACgAAUCACEQAUAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-2,4-dinitro-<I>N</I>-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_NAME>
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-2,4-dinitro-6-(trifluoromethyl)-N-[2,4,6-tris(bromanyl)phenyl]aniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2,4-dinitro-6-(trifluoromethyl)phenyl]-methyl-(2,4,6-tribromophenyl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
USMZPYXTVKAYST-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
576.79183

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H7Br3F3N3O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
577.93

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br

>  <PUBCHEM_CACTVS_TPSA>
94.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.79388

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  23  8
17  24  8
18  20  8
19  20  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
