ContaminantDB: Showing structure for CHEM015546: 1H-Imidazole, 2-ethyl-4-methyl-

21549851
  -OEChem-10091910553D

19 19  0     0  0  0  0  0  0999 V2000
    0.1355   -1.4018    0.0316 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2843    0.8700    0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.0430    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.2277    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397   -1.1493   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.1682   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.4368   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.8914   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.0101    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.7954   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    1.1183    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.6191    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.9064   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.4496   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.6397   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.2818   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.4114    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.2077   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    1.6320   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
21549851

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.45
13 0.15
2 -0.62
3 0.78
4 0.06
5 0.21
6 0.03
8 0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 7 hydrophobe
3 1 2 3 cation
5 1 2 3 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0148D31B00000001

> <PUBCHEM_MMFF94_ENERGY>
9.6348

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17632294639775958168
14325111 11 18409728452146228025
14390081 3 18342168968762412521
16714656 1 18411139155618853756
20645464 45 17916572267399381016
20653085 51 18114761402969755796
21040471 1 18412255117066319035
23235685 24 18411135814213548653
23552423 10 18333446521855840754

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.76
1.19
0.74
0.89
0.31
0.03
-1.24
0.63
-0.44
0.04
0.28
-0.05
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.874

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015546: 1H-Imidazole, 2-ethyl-4-methyl-

Structure for CHEM015546: 1H-Imidazole, 2-ethyl-4-methyl-