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Showing structure for CHEM061342: N-[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]-4-(trifluoromethyl)benzamide
2814382 -OEChem-09192623043D 48 50 0 0 0 0 0 0 0999 V2000 0.6376 -3.3231 0.0279 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 1.1431 0.1319 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4313 2.8211 0.6917 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7140 2.3312 -1.4081 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 0.9557 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 -2.8782 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 2.9734 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -1.0690 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.1256 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -3.3255 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -1.6363 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -2.0681 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -4.5955 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 0.3116 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 1.0023 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -0.7912 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -1.6873 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -4.8621 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 0.5847 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 2.0825 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -1.3160 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 0.5364 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 0.8720 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 -0.4749 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 1.3776 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 1.2471 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 2.7451 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4649 2.3273 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 1.7720 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 4.0695 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -1.8737 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -4.5687 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -5.4442 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -0.0759 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -4.9433 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -5.7985 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -4.0547 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -0.2269 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 2.4194 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -2.3606 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 0.9612 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -0.8868 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 2.4239 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 0.9226 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.5750 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 4.4650 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 4.8822 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 3.7461 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 20 27 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2814382 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 2 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.08 10 -0.14 11 0.1 12 -0.15 13 0.18 14 0.57 15 0.09 16 0.09 17 0.54 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 1.16 3 -0.34 30 0.28 31 0.15 34 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 18 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 6 15 19 20 26 27 28 rings 6 16 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 4 > <PUBCHEM_CONFORMER_ID> 002AF1AE00000001 > <PUBCHEM_MMFF94_ENERGY> 89.0077 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410855456525271859 10190206 1 18130242518220857104 10369192 42 18263364861781572932 10411042 1 17834956365716885458 10554248 39 18268131090549187791 10673678 19 18409454700101178662 10675989 125 18411423882719367792 10721379 63 18340212873859269994 10816530 90 18335985268988511646 1200032 147 18261115175086737088 12013929 29 18127697024480943617 12166972 35 17913482446510389651 12293681 160 17916314999290880792 12788726 201 17417817188849992161 13383665 225 18115325487143112455 13540713 4 18261129473139048979 13540713 5 18265593515943601466 1361 87 13110676220144989533 13757389 114 17832152993380423638 13878862 14 18119224217793217437 13944108 23 18339361864406760736 14114211 68 18410867567915678672 14294032 229 18196657513021389339 14400156 266 17842849828717348126 14790565 3 18120376711773968596 14931854 50 17988654016460618616 15183329 4 16343431669089574309 15198563 99 17478064761412779486 15297060 5 18340493377888581040 15439362 3 18409731764378851262 16993427 108 11311515532627024564 17899979 129 18341901766246713774 18608769 82 18122631818907943299 19053607 189 18338221726530436057 19304671 126 17917160450254699636 20554085 129 18059282262994155160 21133410 127 18114176406797075276 21424621 283 18265334083292279232 23559900 14 18269265760590065467 23569914 152 17843147848071465052 23569914 2 17099141348568114261 244849 19 17823441343151560283 24771750 20 18341618096347257550 3411729 13 18334009493415935106 4073 2 18260269668431722211 4516262 110 18409440410723977477 45377200 153 16127801016214574511 46194498 28 18263360287499107415 5104073 3 18187364303620653579 5219985 13 18265332983759201868 5252454 2 18339911697339428421 5265222 85 18050574233533653260 5283173 99 17909270518649894056 53794403 172 18339641136022985727 5718773 13 9871755684743689053 57724786 102 18337950078649316591 5776283 40 18262532390078546694 636775 72 17977946014742259840 7288768 16 17895471526913900475 77188 2 17905606602135278338 7808743 9 18263640826104187346 9980921 52 14761853359594736444 > <PUBCHEM_SHAPE_MULTIPOLES> 576.83 18.29 5.89 1.01 19.06 5.11 -0.07 -24.36 -3.41 -9.51 -0.92 -0.69 -0.17 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1242.581 > <PUBCHEM_SHAPE_VOLUME> 323.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061342: N-[5-Ethyl-3-(4-methoxybenzoyl)-2-thienyl]-4-(trifluoromethyl)benzamide
