ContaminantDB: Showing structure for CHEM018049: 2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine

70811
  -OEChem-10091913083D

14 14  0     0  0  0  0  0  0999 V2000
   -1.0479   -2.4894    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.4643    1.4651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.0132   -0.0056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -0.4772   -1.4616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -2.6250    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.0993   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    2.8371    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.3639   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.1898   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.0530    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    0.3215   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.0936    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.0931    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.2847   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70811

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 1.01
12 0.18
13 0.18
14 0.49
2 -0.29
3 -0.29
4 -0.29
5 -0.18
6 -0.18
7 -0.18
8 -0.62
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 8 9 10 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>
0001149B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.23

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194120716030074276
11471102 22 18263103092172734643
12423570 1 11780667909728595533
12932764 1 17988923353484587137
13140716 1 18194686092808810346
13380535 76 18410003360429536726
14614273 12 17829880285154270719
14648413 74 18335986367835351905
15219456 202 18262246499510737875
15490181 7 18338804523294843399
15490181 8 18410850005524996611
15775835 57 18202282472716537453
16945 1 18410855490346004614
17844478 74 18041574623374763465
17990270 104 18336827489734822371
18186145 218 18198914784665282764
193761 8 18194682789979056710
20510252 161 17621602043683050488
21160774 45 17401200569781722871
21501502 16 18339635620994216527
21524375 3 17984983949583515600
2334 1 17906171016154653966
23402539 116 18271516486861704638
23402655 69 18196075665554659893
23419403 2 14644638830749248162
23526114 1 18194959651923495334
23552423 10 18412821408451529693
23559900 14 18342749537958728460
23598291 2 17986099713404274983
25 1 17900534584780888085
2748010 2 18122343484751669038
5084963 1 18059848493632741705
528886 8 18338511928763952057
53812653 166 18341048528080737112
63268167 104 18270398282940014449
7364860 26 18413389834852211104
74978 22 18337667624182523068
7832392 63 18198058084386257453
81228 2 16970833070217252042

> <PUBCHEM_SHAPE_MULTIPOLES>
296.22
5.22
2.96
0.96
0.29
0.08
0
0.83
0
1.18
0
-0.94
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.796

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018049: 2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine

Structure for CHEM018049: 2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine