ContaminantDB: Showing structure for CHEM043472: 2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine

61579
  -OEChem-10101915053D

17 17  0     0  0  0  0  0  0999 V2000
   -0.4183    2.7659    0.0392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -2.6707    0.0647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    2.4371   -0.0484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.6533   -0.0264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.1270    0.0958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.6496    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.5174   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.0943   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.0417    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.7175   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.2089    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.1934    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    1.0878   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -1.2069   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.7914   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.3457   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.4706   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61579

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.11
11 0.18
12 0.18
13 0.49
14 0.49
2 -0.18
3 -0.18
4 -0.18
5 1.2
6 -0.65
7 -0.65
8 -0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000F08B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.6828

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517550786367632
12423570 1 11516312689496708699
12524768 44 18335983146525145906
13140716 1 18339082571046174185
13380535 76 18265604575673357186
14614273 12 17901374916174683327
15775835 57 18129950095250539441
16945 1 18338517567992584576
17990270 104 18337107860999928922
193761 8 18338517546834577522
21501502 16 18340202990506207437
2334 1 18410856568367082105
23402539 116 17263561509841739486
23419403 2 16750076080356189848
23526114 1 18411415098857009357
23552423 10 18410853235335154565
23559900 14 17837789077522611924
241688 4 17906170642619093618
2748010 2 18408606937501292909
5084963 1 18059846230053348291
63268167 104 18342170098565385221
7364860 26 18413389817804256200
81228 2 17402618446276792914
8809292 202 17972329416729666995

> <PUBCHEM_SHAPE_MULTIPOLES>
282.72
4.17
3.4
0.83
0.33
0.31
-0.06
-0.34
-0.27
-1.81
0.03
0.58
0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.371

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043472: 2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine

Structure for CHEM043472: 2,3,5,6-tetrachloro-4-(methylsulphonyl)pyridine