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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 T3D4170: Methylguanidine
10111 -OEChem-09032120083D 12 11 0 0 0 0 0 0 0999 V2000 -0.6934 0.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 0.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -1.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -0.6924 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -0.6924 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 0.1714 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.7609 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -1.9735 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10111 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.7 10 0.4 11 0.4 12 0.4 2 -0.85 3 -0.85 4 0.55 5 0.25 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 donor 1 3 donor 4 1 2 3 4 cation > <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> 0000277F00000001 > <PUBCHEM_MMFF94_ENERGY> 14.6902 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.279 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856606979485796 20096714 4 9006473036085539791 21015797 1 17763747585389315304 29004967 10 9943531829331571556 5460574 1 18410856572704188933 5943 1 11076089584160298038 > <PUBCHEM_SHAPE_MULTIPOLES> 87.95 2.08 1.05 0.56 0.63 0.32 0 -0.26 0 -0.26 0 0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 154.277 > <PUBCHEM_SHAPE_VOLUME> 57.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4170: Methylguanidine