ContaminantDB: Showing structure for CHEM044109: Pyridine, 2,3,4,5-tetrachloro-6-methyl-

12426333
  -OEChem-10101915293D

14 14  0     0  0  0  0  0  0999 V2000
   -2.8445   -0.9903   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.8532    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.4779    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.7383   -0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.6641    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    1.0530    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.3219   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.1209   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5291   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.9828    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.8550    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    3.0271    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.8373   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.8355    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12426333

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.14
11 0.49
2 -0.18
3 -0.18
4 -0.18
5 -0.62
6 0.17
7 0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BD9C5D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1102

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194401327639237159
12423570 1 14008347809644225838
13140716 1 18339080376159617400
13380535 76 18267017452410172538
16945 1 18194401319038882980
193761 8 18410573972282380004
20588541 1 18123472940617158531
20871998 184 17767412648703014230
21040471 1 18410856589894757024
21501502 16 18411139116959022704
2334 1 18410575093269078116
23526114 1 18410012100571757780
23552423 10 18334858281626235382
23559900 14 18054796083955389494
241688 4 18337110059912427825
2748010 2 18409448063780490589
5084963 1 18130786737346535843
5255222 1 18197494240958176448
528886 8 18122900932609449538
66348 1 18409450275688738831
68250623 7 18411141315971520870

> <PUBCHEM_SHAPE_MULTIPOLES>
228.87
3.75
2.88
0.62
0.32
0.77
0
-0.64
0
-0.02
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.18

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044109: Pyridine, 2,3,4,5-tetrachloro-6-methyl-

Structure for CHEM044109: Pyridine, 2,3,4,5-tetrachloro-6-methyl-