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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004184: Chloroprene
31369 -OEChem-09292112463D 10 9 0 0 0 0 0 0 0999 V2000 -0.8207 -1.5766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1286 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.6894 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 0.6124 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 2.0491 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 0.3551 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -1.2155 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31369 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.14 10 0.15 2 0.14 3 -0.15 4 -0.3 5 -0.3 6 0.15 7 0.15 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 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> 1 > <PUBCHEM_CONFORMER_ID> 00007A8900000001 > <PUBCHEM_MMFF94_ENERGY> 6.2156 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9293641270967028163 16714656 1 18334864878748840596 20096714 4 18336828593589065440 21015797 1 9653372875424950133 21040471 1 18338517430548479776 24536 1 18340756152381960060 29004967 10 17543068334647138659 5460574 1 9223221949370589472 5943 1 17115840962818732499 > <PUBCHEM_SHAPE_MULTIPOLES> 104.77 2.21 1.42 0.62 0.88 0.53 0 -0.19 0 -0.68 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 179.39 > <PUBCHEM_SHAPE_VOLUME> 71.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004184: Chloroprene