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Showing structure for CHEM020285: Zaltoprofen
5720 -OEChem-03262313053D 35 37 0 1 0 0 0 0 0999 V2000 1.8980 -2.1355 0.6683 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 2.2508 1.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 1.5343 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 1.7844 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -0.4597 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 -0.7422 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.2771 -0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6083 0.2947 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -1.6039 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 -0.0329 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -1.8852 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 1.1238 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -2.3170 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 0.6130 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.7364 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -0.2523 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 1.1094 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.5986 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -1.0587 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 1.2611 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -0.0689 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 -0.9562 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 0.9835 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -0.3769 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 0.8569 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -2.4502 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -3.2055 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -1.2141 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 0.5287 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 -0.0604 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 2.6535 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -2.0931 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 2.0385 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -0.3386 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 2.4245 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5720 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 4 8 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.2 10 -0.15 11 -0.15 12 0.42 13 -0.15 14 0.09 15 0.1 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.57 5 -0.14 6 -0.14 7 0.2 8 0.2 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 6 14 15 18 19 20 21 rings 6 5 6 9 10 11 13 rings 7 1 5 8 9 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000165800000001 > <PUBCHEM_MMFF94_ENERGY> 65.8056 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.671 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18114175328891495941 10610426 29 13758361050683073050 10764073 3 16965704488708998904 11595378 159 15647050418108203413 11796584 16 13183027284981679381 12173636 292 17821729480851216235 12400797 245 9439412302628007114 12553582 1 17559979704446423506 12596602 18 15574722412929429165 12670546 177 18059569222196144927 12788726 201 16199336233668040408 12824470 246 12463578365216119103 14251757 17 18059575831812949672 14289901 80 17530683204239625291 14341114 328 15647058182971243949 14848178 5 12751228195392710685 15210252 30 18186242827124541276 16752209 62 17703232801869406739 16945 1 17917160506257651146 17834072 14 9223235143852871291 1813 80 14979956960491227786 18186145 218 18060134366698252683 18769570 83 17749668597480321460 18981168 100 17970317409124295623 19862831 5 17988929971960780882 20626108 58 13830121806699032649 20645477 70 17059778943714305680 20775530 9 14833909844965936692 21069387 34 14333124195629874071 21503847 285 16805600305172579334 21756936 100 17168146809953883404 21864079 5 17895471543687301700 221357 26 18131351891056120689 22182313 1 17844237647691688987 23227448 37 18262525921498446999 23503958 25 18334571365411627865 23559900 14 17678445369247745643 2637199 183 17313109648416792764 26918003 58 10591766441532890959 2748010 2 17843115067815626250 3009799 131 18413395324506230974 3060560 45 17774712091567350710 3323516 105 18273215339109944099 427121 178 14490480750873385232 46194498 28 17843684614801540132 463206 1 15267072397598411630 474 4 16660652863924671023 5161694 15 18202565107049464660 5262128 65 17131010787619414648 633830 44 17489586775318244483 6442390 28 17022914461907951179 7288768 16 15143795377484010940 7399639 24 16980106308146656274 7808743 9 18042408104638716956 9882013 296 13479130211585337011 > <PUBCHEM_SHAPE_MULTIPOLES> 418.41 9.1 2.28 1.71 4.9 0.26 0.34 -3.71 -4.58 -0.22 -0.14 -0.76 -0.64 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.7 > <PUBCHEM_SHAPE_VOLUME> 229.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020285: Zaltoprofen
