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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1669: 3,4-Dichlorophenyl isocyanate
7607 -OEChem-10171908063D 14 14 0 0 0 0 0 0 0999 V2000 -2.3080 2.2041 0.0566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -0.7727 0.5231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 0.2886 1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 0.0297 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.1444 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 0.9646 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.4271 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 0.7907 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -1.6009 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -0.4920 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 0.1593 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 1.9627 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -2.2987 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 -2.6078 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7607 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 3 1 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.18 10 0.18 11 0.79 12 0.15 13 0.15 14 0.15 2 -0.18 3 -0.49 4 -0.48 5 0.18 6 -0.15 7 -0.15 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001DB700000002 > <PUBCHEM_MMFF94_ENERGY> 24.2263 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411139164219279409 11132069 177 18272376394890449627 12251169 10 18336822091483209688 12932764 1 17775569727927427614 13380535 76 18264485079710394101 14325111 11 18411140190890614468 14897335 6 18193270802517054925 15219456 202 18130792196561095086 15310529 11 14620527691845585943 16945 1 18337963371351525615 17846911 113 18413386549054510795 193761 8 18048885087283436767 20510252 161 18343024388798279504 20645464 45 18060700585174449118 20871998 184 18343307006452555679 21040471 1 18265344914497809637 23402539 116 18340757226382338207 23402655 69 18267291051255691469 2748010 2 18194133919002343543 369184 2 18060415824426522150 5084963 1 18200612335654196990 53812653 166 18271524204448606033 6333449 129 18341330003036348597 > <PUBCHEM_SHAPE_MULTIPOLES> 219.26 5.01 1.78 0.81 1.94 0.44 0.08 0.43 1.5 -1.46 -0.03 0.36 0.02 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.67 > <PUBCHEM_SHAPE_VOLUME> 129.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1669: 3,4-Dichlorophenyl isocyanate