ContaminantDB: Showing structure for CHEM044559: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

12002825
  -OEChem-10101915513D

27 28  0     0  0  0  0  0  0999 V2000
   -2.2913   -2.5704    0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -1.3019    1.0836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -1.2847   -1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.2100    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    0.5162   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    3.4829    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.5080    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.2212    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.5215    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    1.8379    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    2.1382    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.0415    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.1086    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.8257   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.1107    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.3218    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -1.8238   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -1.5671    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    2.6719    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -1.9677    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.3399    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    2.1852    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -1.7005    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.8446    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -1.7080   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    4.2305    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    3.7008    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12002825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.15
11 0.1
12 -0.3
13 -0.15
14 0.05
15 0.04
16 1.16
17 0.18
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
26 0.4
27 0.4
3 -0.34
4 0.33
5 -0.57
6 -0.9
7 -0.02
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 cation
1 6 donor
3 4 5 15 cation
5 4 5 12 14 15 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00B7260900000001

> <PUBCHEM_MMFF94_ENERGY>
44.4363

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341326700507431712
10616163 171 18339081480356894510
10618630 7 18409167744250118366
10967382 1 18050287273593165376
11357001 24 18337957796584202241
11543360 7 15357983416302054722
11578080 2 17416663886846196153
11769659 78 18409727353056502438
12032990 46 18336550503014903106
12500047 106 18121776128283504516
12553582 1 18339367490470572359
13296908 3 18412823582090012230
13583140 156 14045745902366787551
14178342 30 18191288400442807122
14508225 48 18337378401127619709
14965852 173 18338517430933627640
15042514 8 18337117752705516937
15196674 1 18410575072237093440
15375462 6 18340205297293860196
15442244 35 18336827473172060048
16752209 62 18336530630370062067
16945 1 18338516331000188581
17804303 29 18341618075161713308
18186145 218 17240198850350904946
19141452 34 18202286922513997055
19422 9 18334582309082840708
200 152 18272642463597897703
20281475 54 18340209707787410171
20510252 161 18342176648285218392
20871998 184 18273216378476199245
21267235 1 18409739460126672466
21296965 67 18337672026713925049
21339142 126 18341895169340392799
21501502 16 18410299090576730668
21524375 3 17756430357156057937
221490 88 18410579479195364066
2306618 200 18059296448464310849
23402539 116 18271516512626350693
23557571 272 18201165368982111428
23558518 356 18260276226429700616
23559900 14 18412254026746220448
2748010 2 18267287906553796069
2871803 45 18334851723390879702
3091708 16 8990569699965211185
312423 11 18261408732143820532
4214541 1 18338797793751126980
5104073 3 18340202995497241512
53777708 50 18336275569954126140
54173680 148 18410575046130075848
559249 180 17974282128238381786
57096353 35 18261682557810138228
573450 72 18116985595134459394
58051976 100 18263083215153765662
7364860 26 17762900270278846841
81228 2 18334857208080097097
8809292 202 18409732820370632746
9709674 26 18127691535189966246

> <PUBCHEM_SHAPE_MULTIPOLES>
313.09
7.64
2.77
0.68
6.53
1.08
0
-4.15
0
-2.37
0
-0.33
-0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.788

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044559: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Structure for CHEM044559: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline