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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM051804: 2,3,4,5-tetrachloro-6-(2,3,4-trichlorophenyl)-1,1'-biphenyl
178781 -OEChem-10111917573D 32 34 0 0 0 0 0 0 0999 V2000 0.7898 3.4120 -0.3488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -2.3086 0.1853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 1.0061 2.4104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 3.0943 -0.1151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 0.2299 0.1527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 1.3040 2.0509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 1.2658 -0.8948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 0.7016 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -0.5784 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.8431 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -1.7422 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 1.8287 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -0.7135 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 0.9889 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 0.8276 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 1.6847 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 0.4135 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -2.3798 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -2.2268 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 1.1208 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 0.9595 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 1.1061 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -3.5018 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -3.3489 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 -3.9863 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 0.7163 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -2.0166 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -1.7604 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 0.9462 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -3.9984 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -3.7294 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -4.8607 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 178781 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 12 0.18 13 0.18 14 0.18 15 -0.15 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 14 15 20 21 22 rings 6 11 18 19 23 24 25 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0002BA5D00000001 > <PUBCHEM_MMFF94_ENERGY> 85.6491 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17834120014759832142 10930396 42 16253313798150279512 1100329 8 18409157832024722912 11370993 70 18409448081566910809 11421498 54 17702664337832046785 11578080 2 17128163163777356610 11582403 64 16375176738952592037 12035758 1 18267882587942079802 12156800 1 17836890707037533131 12236239 1 17774997955953372733 12422481 6 18046941374311918019 12553582 1 17042893391744607295 12592029 89 18188759536204022171 12788726 201 17831848428121543730 13132413 78 16684026578872002907 13140716 1 18337680723727398043 13583140 156 17385715898604182320 13911987 19 18261402087613071444 13965767 371 16552019788319927337 14178342 30 18124587837477724304 14787075 74 18130221670654505239 14790565 3 18338802187345175556 15309172 13 18408608036923405741 15324884 4 17821728299703373357 16728300 4 16883257613531729842 16945 1 18045492019826772626 17138139 8 17771031030423569687 17357779 13 17547560939153015278 19591789 44 18336257951312261518 20028762 73 18200582597686645319 20691752 17 18127147276744131364 20739085 24 18049465668030414776 21033648 29 18261657217329934148 21197605 99 18337401560329913611 21236236 1 18048877700314487436 21421861 104 17616536160011996193 21756936 100 17773622557449680048 23419403 2 10974976025374338609 23558518 356 17825946206970038816 23559900 14 18342451574523466152 238 59 17901351590597286597 25147074 1 18117274973056969388 3060560 45 18263635191149234703 3383291 50 17976539413016370538 350125 39 17688877853389367524 352729 6 18272098235601935822 4340502 62 18340779178324093873 469060 322 17540540548951638688 474 4 18343021060235573984 5104073 3 18193825167553967552 633830 44 17987534636108233989 6443956 14 17977667506890832700 6669772 16 18337391522627527766 70251023 43 17621601610324013199 81228 2 17828477312348289090 8272917 22 18196653991422168989 9981440 41 16551673845783987496 > <PUBCHEM_SHAPE_MULTIPOLES> 527.58 7.43 4.54 1.6 0.58 3.76 -0.54 -5.07 0.09 0.65 0.29 -1.78 -0.13 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.381 > <PUBCHEM_SHAPE_VOLUME> 286.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM051804: 2,3,4,5-tetrachloro-6-(2,3,4-trichlorophenyl)-1,1'-biphenyl
