ContaminantDB: Showing structure for CHEM010699: Pyridine, 3,6-dichloro-2-(trichloromethyl)-

74554
  -OEChem-10101915283D

14 14  0     0  0  0  0  0  0999 V2000
    2.4988   -0.1548    1.4658 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.4738   -0.0060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.1398   -1.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    2.4057    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.5877    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -0.9484   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.0616   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.6676   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.3139   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.8113    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.9305    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    2.8815    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.3087    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74554

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 -0.15
11 -0.15
12 0.49
13 0.15
14 0.15
2 -0.29
3 -0.29
4 -0.18
5 -0.18
6 -0.62
7 0.17
8 1.01
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001233A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7889

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341038666545447817
11206711 2 18335708243048800205
12423570 1 12614198285715093520
12524768 44 18056753222113207943
12716758 59 18049998887987565401
12932764 1 17989204806986721151
14128692 85 18341063981162019573
14178342 30 18341324509725620283
161256 15 18339650065101381125
16945 1 18410855421742702341
17990270 104 18410011039498284971
193761 8 18410856555725033165
20559304 39 18407759235410880826
20645477 70 18196931296091416247
20871998 22 18413393150440642427
21040471 1 17978229352979538849
21501502 16 18336545005820936465
21501925 9 18339347686761278115
22802520 49 17842852026996578078
2334 1 17690279734676991555
23388829 49 18125698300696682543
23552423 10 18408891762668539077
23559900 14 17767120900909116134
241688 4 18122344566835514552
2748010 2 18196929981113582879
4369600 1 18337124418420517532
5084963 1 17988655119765501370
528862 383 18046617082157100185
7364860 26 18342460395326001972
81228 2 18265608789110381129

> <PUBCHEM_SHAPE_MULTIPOLES>
251.32
4.3
2.51
1.01
2.07
0.16
0
-1.59
0
-0.29
0
-0.96
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.191

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010699: Pyridine, 3,6-dichloro-2-(trichloromethyl)-

Structure for CHEM010699: Pyridine, 3,6-dichloro-2-(trichloromethyl)-