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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 T3D0755: Cyanogen bromide
10476 -OEChem-10171906573D 3 2 0 0 0 0 0 0 0999 V2000 1.6537 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 3 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10476 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.04 2 -0.56 3 0.6 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 3 > <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> 000028EC00000001 > <PUBCHEM_MMFF94_ENERGY> 0 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856572762081286 20096714 4 9079105670541774038 21015797 1 18122344854545530029 5460574 1 18410856547002801030 > <PUBCHEM_SHAPE_MULTIPOLES> 62.7 2.24 0.64 0.64 0.24 0 0 0 0 0.11 0 0.11 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 91.049 > <PUBCHEM_SHAPE_VOLUME> 47 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0755: Cyanogen bromide