ContaminantDB: Showing structure for CHEM007658: THIAZOLE

9256
  -OEChem-10042217273D

8  8  0     0  0  0  0  0  0999 V2000
   -1.3916    0.4881    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    0.3447    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.0697   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.9465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    1.1834   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.9708   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.7746    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.2555   -0.0004 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
M  END
> <PUBCHEM_COMPOUND_CID>
9256

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 -0.11
4 0.08
5 0.23
6 0.15
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000242800000001

> <PUBCHEM_MMFF94_ENERGY>
1.8555

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9292703391927703683
16714656 1 18266753389172636910
20096714 4 18411140255251839761
21015797 1 9293363098804148995
21040471 1 18410575076205182021
5943 1 11957506324440739411

> <PUBCHEM_SHAPE_MULTIPOLES>
101.77
1.5
1.37
0.62
0.28
0
0
-0.02
0
-0.05
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
191.714

> <PUBCHEM_SHAPE_VOLUME>
65.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007658: THIAZOLE

Structure for CHEM007658: THIAZOLE