ContaminantDB: Showing structure for CHEM007760: 2,4,5-TRIMETHYLTHIAZOLE

61653
  -OEChem-09042105123D

17 17  0     0  0  0  0  0  0999 V2000
   -0.5651    1.5061    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -1.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.0061    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.3863   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.0054   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    0.7056    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.0211   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    2.0224    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.7644   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.7009   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -1.7011    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.5082    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    0.5080   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -1.0201   -0.0001 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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61653

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 -0.14
4 0.05
5 0.2
6 0.18
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0000F0D500000001

> <PUBCHEM_MMFF94_ENERGY>
5.5179

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341890843997030943
21040471 1 18194402422914043328
23235685 24 18336542840761747868
23552423 10 18262523589146393639
23552449 1 17617936937772963478
241688 4 18048316643744986784
2748010 2 18337387115505135733
29004967 10 18260554449978933705
5084963 1 18129376003930250523

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.13
1.82
0.62
1.36
0.05
0
-0.02
0
-1.04
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.262

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007760: 2,4,5-TRIMETHYLTHIAZOLE

Structure for CHEM007760: 2,4,5-TRIMETHYLTHIAZOLE