ContaminantDB: Showing structure for CHEM044378: 2-chloro-N-(2,6-dichlorophenyl)-N-phenylacetamide

84868
  -OEChem-10101915433D

29 30  0     0  0  0  0  0  0999 V2000
   -0.9353    0.4491   -2.6862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    0.1072    2.7635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -4.2108   -0.3029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.6423   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.4577   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    0.3821    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.1164   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.8818   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.8258   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.6735    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    1.3927   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -0.5858    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.6279   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.4754    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    1.9667   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.0118    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    1.9526    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.4437   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.2645    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.9923   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -1.5399    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    2.0078   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.7381    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.9622   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.5492    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.5769    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -2.0568   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -2.2294    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    1.7138    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
12
13
2
5
9
6
7
10
3
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.35
19 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.29
4 -0.57
5 -0.29
6 0.12
7 0.12
8 0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
6 6 9 10 13 14 17 rings
6 7 11 12 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00014B8400000001

> <PUBCHEM_MMFF94_ENERGY>
92.3783

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18410570644168015883
11582403 64 16808382056974905063
11640471 11 17559113168534385761
11725454 13 16879886588079590357
12119455 92 18114455665569919557
12173636 292 18341327876790290212
12592029 89 18337106744387488403
12633257 1 17385734547315817040
13004483 165 17978224194734703874
13132413 78 17332540471406355303
13583140 156 17168134616314818632
14178342 30 18266160903251256776
14787075 74 17989203798212491745
14817 1 14326591825466706631
15309172 13 18335984173027779748
15906896 17 18130787910025504311
16945 1 18191310364346668533
18219364 16 18261670376961295372
18981168 100 18057352580826111876
19765921 60 17916861309987251769
20361792 2 10809635843129268080
20510252 161 18055072331244133466
20511035 2 17750253481150792932
20600515 1 16906685306742275278
21524375 3 18260266334724398497
22112679 90 17257131518465970055
23184049 59 18262795139002238160
23419403 2 16984615341192356611
23558518 356 18262236758957745442
23598291 2 17484230860615818229
2748010 2 18193014650261501847
283562 15 18048873297777791378
350125 39 18337959020797353666
4340502 62 18272100353416620937
474 4 18196935470176882233
6992083 37 18187643647950693532
74978 22 18411982498813663876
77492 1 17487603127134229037
81228 2 17974855278438151866
8272917 22 18053103913525943765

> <PUBCHEM_SHAPE_MULTIPOLES>
385.77
5.24
3.38
1.86
4.75
4.68
-0.21
-3.3
-0.41
-2.21
0.58
-1.24
-0.62
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.935

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044378: 2-chloro-N-(2,6-dichlorophenyl)-N-phenylacetamide

Structure for CHEM044378: 2-chloro-N-(2,6-dichlorophenyl)-N-phenylacetamide