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Showing structure for CHEM056766: Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
10562026 -OEChem-09162622043D 37 37 0 0 0 0 0 0 0999 V2000 -1.5921 -2.2613 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 1.7309 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -0.3589 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -0.9543 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 1.0327 -0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -2.4518 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.0871 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.3652 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 0.1003 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 0.9037 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -3.2896 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -3.2196 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 1.4166 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.4320 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 1.9362 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 2.1300 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 3.5748 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -1.6608 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 0.1365 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 1.7269 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -4.1979 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -3.6002 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -2.7458 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -2.6535 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -3.4256 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -4.1711 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 2.2160 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 0.6087 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.8302 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 1.1475 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 2.7690 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 2.2913 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 2.0230 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.4926 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 3.9134 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 3.6995 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 4.2213 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10562026 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 48 29 9 85 63 64 27 71 96 31 53 68 32 33 34 24 21 75 52 79 6 93 82 7 89 91 30 57 92 69 86 70 60 88 15 8 28 35 65 98 44 78 19 73 20 51 74 10 45 59 26 55 90 54 81 2 16 37 12 42 97 39 83 50 22 62 56 80 5 18 17 14 95 87 25 11 61 94 66 67 72 3 36 84 58 38 4 41 23 49 43 46 13 77 47 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.18 14 0.81 16 0.28 18 0.27 2 -0.43 29 0.4 3 -0.57 4 0.03 5 -0.57 6 0.46 7 -0.33 8 0.01 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 4 donor 3 4 5 8 cation 3 6 11 12 hydrophobe 5 4 5 7 8 9 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> 5 > <PUBCHEM_CONFORMER_ID> 00A129EA00000001 > <PUBCHEM_MMFF94_ENERGY> 21.2475 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17971198019069707976 11357001 24 18118968228746245890 12293681 160 18049131635596841007 12390115 104 18271262563520572576 12532896 13 18410578374845450230 12788726 201 17901681675808176246 13140716 1 18264209106117239306 13878862 14 17470161458663054205 13955234 65 17905335031167867457 14123255 52 18339925900765283785 14178000 22 18411131433447380436 14178342 30 18187656769065161553 14955137 171 17690848860651278195 15042514 8 18119534494330627731 16945 1 18194131925905442022 1741750 31 18411139143003256492 19765921 60 18272647900942358265 19784866 34 18270963423443652337 20510252 161 18340773761531524648 20645477 70 17760650266315444493 20671657 1 17979641134794898109 212916 134 18341313540622155208 21339142 126 18053104209562234598 21524375 3 18410571756095222685 21650355 55 17832987530858158818 21731228 192 18409175384960222617 2306618 200 17915188038057753570 23402539 116 18196925789383809903 23558518 356 18408609175095202606 23559900 14 18342745126927127612 2748010 2 18263943084422609095 305870 269 18336544898066802976 3071541 12 18051415067443338207 3071541 236 18189329242093637578 3091708 16 9123726025338944737 394222 165 18196652882787551769 4175511 71 16900754017347030801 57672749 33 17758953719203645850 58807428 26 18261949644430259184 5939293 188 17402611849096171879 633830 44 18199746955816479324 7364860 26 17908143170468335781 81228 2 18119817060254918054 84936 182 18127689327202664992 90316 7 17834967738251266746 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 6.53 4.42 0.93 5.86 1.63 -0.06 -9.19 -1 -3.08 -1.04 0.06 0.42 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.234 > <PUBCHEM_SHAPE_VOLUME> 192.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056766: Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
