ContaminantDB: Showing structure for CHEM023386: 5-Ethyl-4-methylthiazole

40380
  -OEChem-09042102203D

17 17  0     0  0  0  0  0  0999 V2000
   -0.4018    1.7693   -0.1409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.3550    0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.1726   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.2472   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.7610   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.1792    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.2107   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.9584    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -0.7412   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    1.0042   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    1.1004    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.1073    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -0.6665    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.7911    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -2.5261   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -2.4628    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    1.5050    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
40380

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
17 0.15
2 -0.57
3 0.18
4 -0.14
5 0.05
7 0.18
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 2 4 5 8 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>
00009DBC00000002

> <PUBCHEM_MMFF94_ENERGY>
2.755

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409736165981370708
18185500 45 18117278279448181006
20645464 45 18131625686762785232
20871998 184 18200035195414043198
21040471 1 18411146805013578316
23211744 41 18060415768539219364
23552423 10 18188783725333473062
29004967 10 15140680293443389380
369184 2 18271796930597812712
5084963 1 18201167541955721820
54338 74 18193537077198076152

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
2.8
1.91
0.74
1.47
0.69
0
-0.58
-0.54
-0.57
0.07
0.22
-0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.167

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023386: 5-Ethyl-4-methylthiazole

Structure for CHEM023386: 5-Ethyl-4-methylthiazole