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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM019838: Deferasirox
214348 -OEChem-09042101293D 43 46 0 0 0 0 0 0 0999 V2000 0.4045 -2.0953 2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -1.1419 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 3.4014 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 1.5825 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 0.3496 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 1.2159 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -0.9507 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -0.9359 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 0.8035 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -2.0967 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.3783 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 0.8357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 0.0232 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 2.0322 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -2.6401 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.6746 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 0.0657 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 0.4780 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.4871 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 1.7099 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 2.0675 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.7615 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -3.7958 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -4.3391 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 0.5275 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 2.5292 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 1.7593 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 2.1852 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -0.8512 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 2.6545 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -2.2753 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -0.1258 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 3.4510 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0524 2.6872 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -4.1899 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -4.2478 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -5.2125 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6686 -0.0612 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 3.4874 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 2.1187 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -1.3380 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 -1.5236 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 3.7131 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 28 1 0 0 0 0 3 43 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 214348 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 13 1 16 11 14 5 15 4 3 9 12 10 6 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.53 10 0.05 11 0.46 12 0.05 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 42 0.45 43 0.5 5 0.59 6 -0.71 7 -0.57 8 0.13 9 -0.02 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 3 5 7 8 cation 3 6 7 11 cation 5 5 6 7 8 11 rings 6 10 15 16 22 23 24 rings 6 12 17 21 25 26 27 rings 6 9 13 14 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 18 > <PUBCHEM_CONFORMER_ID> 0003454C00000002 > <PUBCHEM_MMFF94_ENERGY> 98.6678 > <PUBCHEM_FEATURE_SELFOVERLAP> 58.633 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18267305340559182549 10190206 1 18127398176128412375 10369192 42 18187086190933546141 10411042 1 17618506484701888134 10675989 125 18342464707922138520 107951 10 17822858696968463002 11763715 3 17183925570607067918 12107183 9 17550393934695809785 12160290 23 17613125869768311850 12293681 160 17846786242873205192 12597179 24 18113908173024371099 12730499 353 18410586067479958881 12788726 201 17471281224854301322 13009979 54 17342662150133874371 13140716 1 18408323285345467434 13540713 5 18200303322301895103 13631057 29 18199746015983233391 13955234 65 18264493888403702811 14739800 52 17703208634452721881 14790565 3 18411139177321225660 15664445 248 17910964534438560671 15927050 60 18339924913371413262 1813 80 17836924499782370315 18681886 176 18058162821838040559 19311894 1 17337296932907611543 20554085 129 18201421602330490040 20567600 347 18335421291662083319 20600515 1 17112669520228296986 21033648 29 18198900499435713000 21049683 118 18125414627134742672 21133665 82 18411422839485322844 21421861 104 18192714436337022521 21796203 349 17545636386104800819 23366157 5 18189620453734847631 23559900 14 17772182021318397055 23598288 3 17463425158850541366 244849 19 17824854181654922473 25147074 1 18200581511554784359 283562 15 18122620819633698475 335352 9 18412830196973203500 3380486 145 16897089933117233474 3411729 13 18335983064910120515 3759504 43 18189335847790112774 38695281 34 18343021094553225150 4058900 60 18335433365205354160 4516262 110 18409727340552240485 474 4 18260833717611810853 5104073 3 18265344902784390473 5265222 85 18121234327213305332 5385378 56 18338804420416530401 54076057 127 18270414806518180291 5895379 119 17270044896187615993 59755656 215 18410579448503144741 59755656 520 18337385054205423796 6138700 20 18339647737941321822 67856867 119 18339637824708136587 6898599 12 17830188153206844860 77188 2 17689716359743620486 9841814 1 17972312911281404339 9981440 41 18337112375095050971 > <PUBCHEM_SHAPE_MULTIPOLES> 537.81 11.97 5.04 1.14 10.36 4.17 0.35 -13.28 -1.71 -6.9 0.66 -0.25 0.93 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1209.943 > <PUBCHEM_SHAPE_VOLUME> 283.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019838: Deferasirox
