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Showing structure for CHEM005386: N1-(2,4-DIMETHOXYBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE
11739408 -OEChem-09042104243D 46 47 0 0 0 0 0 0 0999 V2000 -1.4816 -1.3801 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -1.3898 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 3.6794 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 3.5424 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 1.6220 1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 1.5596 -0.9340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -1.0257 0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 0.6961 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.4671 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 0.4423 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 1.2998 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -0.6930 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 1.3841 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.9198 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -1.3942 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -0.7062 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 0.6828 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 2.7077 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 2.6486 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.9735 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -3.2157 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -2.2483 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -3.3641 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -2.7979 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -0.6234 -2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.9697 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 2.4582 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 0.9540 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 0.3311 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 0.8040 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 2.2567 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 2.4663 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.8869 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.9027 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -2.4726 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 1.2795 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.8471 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -4.0664 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.3105 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -4.3226 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -3.1793 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.2549 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -3.0907 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 0.0605 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -0.1055 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 -1.3270 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11739408 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 88 101 52 41 118 46 99 98 15 37 69 135 17 117 128 122 102 14 133 121 56 7 29 119 1 131 4 108 19 145 31 43 68 106 92 104 23 143 90 3 144 129 120 13 94 71 78 34 95 96 67 132 130 35 70 110 139 53 91 127 73 140 16 116 141 45 58 77 115 74 36 113 89 123 111 103 137 136 81 18 82 97 75 6 66 8 61 100 105 5 134 84 48 12 63 42 10 39 11 80 138 21 65 83 86 126 62 26 93 9 124 40 142 60 22 25 57 30 50 24 28 85 20 125 107 114 38 32 146 47 76 59 51 109 147 33 72 27 112 49 55 87 54 44 64 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 10 0.14 11 0.3 12 0.08 13 -0.15 14 0.17 15 -0.15 16 0.08 17 -0.15 18 0.63 19 0.63 2 -0.36 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.28 25 0.28 3 -0.57 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.73 7 -0.62 8 -0.14 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 14 20 21 22 23 rings 6 8 12 13 15 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> 8 > <PUBCHEM_CONFORMER_ID> 00B3211000000002 > <PUBCHEM_MMFF94_ENERGY> 64.5399 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17685541647758655609 11069576 57 18413669119379926966 11552529 35 17628923331241170952 12539773 59 17699584549289787458 12553582 1 18264506004775223344 12661589 4 16267956944159606447 12717326 69 12460717587308005581 12788726 201 17904773180515077024 13122387 1 18047765793015216034 14251757 17 17677598787905901503 14931854 50 18334018263517497398 17134984 74 18054775445967047847 19026451 147 18337096913318812778 20621476 51 17909828739184965534 20775438 99 18053072281055477047 20775530 9 18197226849627810794 21315764 21 16082497639876120458 21315764 371 17060333054767904982 23559900 14 18263921223287271361 238 59 18193558002363443690 4280585 95 18262798459291714762 445580 102 18120395373475591162 46194498 28 17315092175050406653 463206 1 18339366360888879198 59682541 52 18267842005138335847 6438754 60 18271518775978884069 > <PUBCHEM_SHAPE_MULTIPOLES> 476.07 9.77 4.46 1.83 4.6 1.28 0.16 -5.04 6.71 -3.87 -0.68 1.75 -0.75 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 995.812 > <PUBCHEM_SHAPE_VOLUME> 267.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005386: N1-(2,4-DIMETHOXYBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE
