ContaminantDB: Showing structure for CHEM045037: 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

15404608
  -OEChem-10101916073D

24 24  0     1  0  0  0  0  0999 V2000
   -1.3759   -2.5409   -0.8205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    2.6611    0.1120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.2276    1.2129 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.3781    1.5070 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.7254    1.1053 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.7163   -1.6526 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    0.0369   -0.8183 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    1.3921    0.3275 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -1.6031   -0.2887 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -0.1963   -0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.9634    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.8603    0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2486   -0.5916    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.3347   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.0871   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -0.9241   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.3883   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.6671    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -0.6340   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    1.6782    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.7016   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    2.6921    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    0.2300    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    1.9066    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15404608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
30
28
3
14
29
33
25
36
32
26
27
4
38
22
31
23
12
10
7
16
20
15
6
21
8
17
18
2
5
13
11
9
19
24
37
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.36
11 -0.9
12 0.34
13 0.96
14 1.02
15 0.08
16 0.18
17 0.18
18 0.1
19 0.19
2 -0.18
20 -0.15
22 0.15
23 0.4
24 0.4
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 acceptor
1 11 cation
1 11 donor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00EB0E4000000001

> <PUBCHEM_MMFF94_ENERGY>
52.1352

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411413990919217653
10616163 171 18412265059889917719
11132069 177 18412538791182472689
11578080 2 17753012190032167349
12011746 2 18343862191537615909
12173636 292 18341607084261496245
12236239 1 18114186319364263325
12403814 3 17749106669475519253
12553582 1 18340759450975171095
13221675 6 18410854378017968805
13538477 17 18408878533952950550
14787075 74 17895485837828858947
14790565 3 18270129998336410497
14993402 34 18413105061435666829
15196674 1 18340769329209924293
15309172 13 18342182133380279363
15342168 16 16879088488534720884
15375462 189 18259983760631491281
15536298 74 18200592621786489512
15669948 3 18341325669150732951
15775835 57 18409169887364952464
16752209 62 18269819996154394335
16945 1 18268978933904047519
17804303 29 18131631205690343521
18186145 218 17894911810891147270
19050596 39 18334571317660319115
19422 9 18333729096111914723
20510252 161 18131073710234787385
21267235 1 18410583889462301223
23175994 123 16343991290442867360
23402539 116 18343579642354649966
23419403 2 15829084571123478269
23557571 272 18131073787728710852
23559900 14 18059582347637060078
23598291 2 17970343724758345426
2748010 2 17834944653060448431
296302 2 14345798257420131173
34934 24 18410569612959445285
4340502 62 16660656133170295401
44154327 71 18338237055468369415
474 4 17604999302477262700
5104073 3 18411979178239163219
537710 114 18335706022471995725
7097593 13 17756413868586477746
77492 1 18113902641106181605
7832392 63 18340484572951909700
90525 40 18412826867539891183
9981440 41 17396709048362563408

> <PUBCHEM_SHAPE_MULTIPOLES>
353.56
7.63
2.28
1.01
0.75
0.04
0.04
0.32
-0.36
-1.1
-0.09
0.8
-0.13
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.76

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045037: 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

Structure for CHEM045037: 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline