ContaminantDB: Showing structure for CHEM008163: 2,3,4,5-Tertrachloronitrobenzene

13428
  -OEChem-10091909243D

14 14  0     0  0  0  0  0  0999 V2000
   -1.4917    2.3514    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    2.7421   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -2.6939    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.2122    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -1.7018    0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.4675    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.5247    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9761   -0.3066   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.9751   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.4239   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    1.1397   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.2595   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.0223   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -2.4343   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  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  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
13428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
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>
0000347400000001

> <PUBCHEM_MMFF94_ENERGY>
46.1669

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575041729249700
11206711 2 18409170999840844196
12423570 1 12397171131711764104
13140716 1 18194402427340762946
13380535 21 18195818375010817036
16945 1 18410575097642958820
17990270 104 18409727352618990458
193761 8 18266741268716957088
20201158 50 18408600370506879243
20588541 1 18335706056820905178
20645476 183 17464267389036691284
20645477 70 18265325287093885519
20711985 365 18049441439787107854
21040471 1 17834394905615013860
21501502 16 18267304218628069970
2334 1 17834114530176103362
23402655 69 18268695144509949989
23463225 33 18335698291862834522
23526114 1 18122905601175551261
23552423 10 18409732897574445053
23559900 14 17693373344604013918
241688 4 18049725122561495384
2748010 2 18195525892016959694
5084963 1 18130792308108873424
528886 8 18411695512818568331
53812653 166 18342734109491955368
63268167 104 18410578340343248081
7364860 26 18413388743830310640

> <PUBCHEM_SHAPE_MULTIPOLES>
258.29
4.41
3.03
0.61
0.47
0.65
0
-0.96
0
-0.74
0
-0.07
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.991

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008163: 2,3,4,5-Tertrachloronitrobenzene

Structure for CHEM008163: 2,3,4,5-Tertrachloronitrobenzene