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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for CHEM006744: 4-METHYLTHIAZOLE
12748 -OEChem-09042105103D 11 11 0 0 0 0 0 0 0999 V2000 1.7286 -0.6998 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 1.1395 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -0.0831 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -0.0990 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -1.1940 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 0.9364 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.6376 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -1.0805 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 0.1459 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -2.2392 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 1.7522 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12748 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.08 10 0.15 11 0.15 2 -0.57 3 0.05 4 0.18 5 -0.11 6 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 5 1 2 3 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 000031CC00000001 > <PUBCHEM_MMFF94_ENERGY> 2.9223 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9294993674579834786 16714656 1 18340493270403134870 20096714 4 18339361992875256777 21015797 1 9365898976221243242 21040471 1 18266458904492040644 23552423 10 17828778235322570582 29004967 10 18335425646785016115 5943 1 14181774152265538886 > <PUBCHEM_SHAPE_MULTIPOLES> 122.35 2.37 1.27 0.62 0.75 0.06 0 -0.22 0 -0.32 0 -0.03 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 233.097 > <PUBCHEM_SHAPE_VOLUME> 77.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006744: 4-METHYLTHIAZOLE