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Showing structure for CHEM045751: 3,5-bis(acetylamino)benzoic acid
49351 -OEChem-10101916403D 29 29 0 0 0 0 0 0 0999 V2000 -2.6301 -2.7501 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -4.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 1.9957 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 1.2695 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -0.3092 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 1.9918 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.3474 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8029 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.8410 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -1.6122 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.5741 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -0.4238 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -2.8910 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 0.8164 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 2.1519 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 0.4313 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 3.6073 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 1.8208 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.4975 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.4849 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -1.2174 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 2.8444 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -0.1330 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 1.3309 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 -0.1807 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 4.0916 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 3.6955 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 4.1054 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -3.6181 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49351 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 2 6 5 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.65 10 0.09 11 -0.15 12 -0.15 13 0.63 14 0.57 15 0.57 16 0.06 17 0.06 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.37 29 0.5 3 -0.57 4 -0.57 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 1 2 13 anion 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000C0C700000003 > <PUBCHEM_MMFF94_ENERGY> 53.2247 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.655 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198318820047272944 10411042 1 17834114530155803370 10967382 1 17546165203752023111 11833330 49 18120366811715855537 12173636 292 18410852153019525836 12390115 104 18199204926448471808 12500047 106 18411697673762312904 12532896 13 18340207379941509790 12730499 353 18049452435589727145 12788726 201 18189893300169980770 13140716 1 18048323541467764931 13380535 76 18342174427945121820 13583140 156 17023180513646701193 136203 1 18338236093031847883 138480 1 17113537013338091555 13955234 65 17689442581585395737 14123255 52 18338515214387916884 14178000 22 18337384942262285300 14178342 30 18264469824313574256 14508225 48 18053371390887264895 15042514 8 18264776626195802235 15906896 17 18343293790653478839 16945 1 18338516459980998310 1741750 31 18412543180755074360 17539 30 18198333146887131279 18186145 218 18056487148989934620 19591789 44 18338801091742743339 204376 136 18338238141810654985 20510252 161 18342460390862028594 20602899 9 15482665780139278316 20645477 70 17541658319108044277 21029758 11 17906444781697275679 21041028 32 17757003559401922595 212916 134 18198037224157343368 21426921 1 18338518663778944324 21499 59 18265326201631717293 21524375 3 18187929417667807640 2255824 54 17620753882389489295 23402539 116 18200027499144119087 23419403 2 17058640992050077619 23557571 272 18199762499724752716 23558518 356 18333454248628736738 23559900 14 18272652330113637908 2748010 2 18193297216238845127 3071541 12 17691408508048427759 3091708 16 9198032142251830451 352729 6 18339642248070894330 394222 165 17971191426516383968 458136 41 18051987926086946945 474229 33 18409450276374326801 54173680 148 18266177425188668714 58051976 378 18340765945044766133 6025842 7 17906444425668748917 633830 44 17912924989530028549 68521 5 18266743678051269926 7164475 11 18193278718210236508 7364860 26 17617941327192421853 77188 2 17689999359201255351 81228 2 18189902091698678546 84936 182 17840298922121124376 9709674 26 18343868835820374542 > <PUBCHEM_SHAPE_MULTIPOLES> 316.41 6.84 4.31 0.58 6.53 2.8 0 -6.32 0 -4.52 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.184 > <PUBCHEM_SHAPE_VOLUME> 179.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045751: 3,5-bis(acetylamino)benzoic acid
