ContaminantDB: Showing structure for CHEM017199: 2,3,5,6-Tetrachloronitrobenzene

8330
  -OEChem-09042104053D

14 14  0     0  0  0  0  0  0999 V2000
    0.8350    2.7130   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.7128    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -2.6670   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.6656    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -1.0968   -0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6879    1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.0006   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6600    0.0004    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -1.2085   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.2076   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.0007   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.0011   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
8330

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.52
6 -0.52
7 0.91
8 0.13
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 5 anion
1 6 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_CONFORMER_ID>
0000208A00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9129

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17618222806363892485
12423570 1 7833705157740146635
13140716 1 18266741470801810635
13380535 76 18123744262402113679
16945 1 18410573989715430791
193761 8 18410855460397174149
20645476 183 17827104834121748878
20645477 70 17543626432079215485
21040471 1 18266459802187717249
2334 1 17978229692656189799
23526114 1 17186161410215818316
23552423 10 18190742144330945613
23559900 14 18199474252112448918
241688 4 18194682790021118691
2748010 2 18411981360298768110
5084963 1 17986678266573098698
528886 8 18050561842178100697
66348 1 18410852153061392146

> <PUBCHEM_SHAPE_MULTIPOLES>
258.29
3.73
3.48
0.61
0
0.76
0
-1.31
0
0
0
0
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.738

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017199: 2,3,5,6-Tetrachloronitrobenzene

Structure for CHEM017199: 2,3,5,6-Tetrachloronitrobenzene