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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D2573: Acrylamide
6579 -OEChem-09032120503D 10 9 0 0 0 0 0 0 0999 V2000 -0.6119 -1.2994 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.7844 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -0.0771 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -0.0466 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 1.7945 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.4287 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 0.4821 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6579 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.15 2 -0.8 3 0.62 4 -0.14 5 -0.3 6 0.15 7 0.37 8 0.37 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 1 5 hydrophobe > <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> 2 > <PUBCHEM_CONFORMER_ID> 000019B300000001 > <PUBCHEM_MMFF94_ENERGY> 6.7225 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9221861857723858658 16714656 1 18261962851354395964 20096714 4 18408323272054383440 21015797 1 9653093603703087349 21040471 1 18338517443443944160 5460574 1 9295287244300592960 5943 1 8921411208777645639 > <PUBCHEM_SHAPE_MULTIPOLES> 92.05 2.08 1.04 0.58 0.55 0.22 0 -0.24 0 -0.28 0 0.04 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 166.203 > <PUBCHEM_SHAPE_VOLUME> 59.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2573: Acrylamide