ContaminantDB: Showing structure for CHEM004409: Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-

19232
  -OEChem-10091907393D

18 19  0     0  0  0  0  0  0999 V2000
   -1.9938   -2.5312    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -0.5191    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.4459    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.4265   -1.0855 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4314    1.0946 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.2573   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.9428   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    1.0823   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -0.2992   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.0194   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.9862   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.8280   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.1402   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.4426   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.0608   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    2.1451   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.0584   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    2.1244   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19232

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.01
11 -0.15
12 0.18
13 1.2
14 -0.15
15 0.18
16 0.27
17 0.15
18 0.15
2 -0.18
3 -0.34
4 -0.34
5 -0.34
6 0.03
7 -0.57
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 donor
3 6 7 10 cation
5 6 7 8 9 10 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00004B2000000001

> <PUBCHEM_MMFF94_ENERGY>
18.5572

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342732992679340376
10967382 1 18410574006789895879
11132069 177 18411695499938921673
11543360 7 15502663753602305907
11680986 33 18052253192257885689
12032990 46 18410015450915027067
12932764 1 17775560944777186374
13024252 1 15068344497473379109
13140716 1 18194963165517908595
13221675 6 18408884040417593603
13380535 76 18412825755259516335
13581323 91 18408604760047689461
13690532 89 18408884032012197279
13862211 1 18411131472740486919
14115302 16 18113906004450832807
14144814 61 18410291384893328608
14325111 11 18338517443544268384
14911166 2 18409442609883973471
15209294 21 17773892930267681513
15669948 3 18409448111151848270
16945 1 18410575093464178981
17804303 29 18342179951004194880
193761 8 17834114526155488133
19422 9 18187932733329500800
200 152 17988632005121920125
20279233 1 18202563990653529050
20281407 28 18340772623338843290
20510252 161 18272650104429405841
20645477 70 16845300406340695470
20871998 184 18273217529812505015
21029758 11 18272080622215855273
21029758 27 18187375367408856621
21267235 1 18409176492998611234
2334 1 17906171003290857579
23402539 116 18343291575135909295
23463225 33 18263081024630962098
23557571 272 18202290195221047932
23559900 14 18342173350330368984
2748010 2 18051407663225564469
43471831 8 18262797346499955491
474 4 16879365613052971756
5104073 3 18339923718789392960
54173680 148 18337393867557903699
6333449 129 18340765953513199205
69090 78 18272364287404178391
7364860 26 18196936784426734300
8809292 202 18335423521114087531
9709674 26 18342742883925901598

> <PUBCHEM_SHAPE_MULTIPOLES>
280.65
6.81
1.96
0.7
2.01
0.45
0
1
0
-1.2
0
0.33
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.128

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004409: Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-

Structure for CHEM004409: Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-