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Showing structure for CHEM060378: 4-{2-[(2-Chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl}pyrimidin-2-amine
2744272 -OEChem-09192608143D 35 37 0 0 0 0 0 0 0999 V2000 -2.8175 -2.4229 -0.7879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.0421 0.8427 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.5715 -0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 2.1661 -0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -0.8431 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -1.1658 0.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.4166 -1.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 0.7180 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 1.8376 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.2883 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 1.3142 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 0.0961 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.7017 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 0.0523 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 0.4562 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -1.3219 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 0.9240 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -0.2152 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 -1.4262 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 -1.8246 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 0.4213 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 -0.9530 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 0.9452 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 2.3569 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 2.1213 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 3.5045 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 3.1638 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 1.2142 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.9980 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 -0.0007 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.8930 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8253 1.1000 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 -1.3442 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 -2.8831 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -2.6478 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2744272 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 132 69 37 136 121 152 81 16 118 111 133 73 93 38 135 99 3 147 90 82 120 28 149 68 106 103 25 124 128 141 22 151 54 66 33 108 48 56 8 158 113 157 20 130 107 150 122 126 10 100 94 29 89 97 115 109 143 64 87 116 96 27 88 83 127 24 75 58 79 13 146 17 30 80 63 129 148 7 131 60 23 72 105 14 53 153 65 9 51 12 95 50 137 102 40 46 101 123 47 161 159 140 145 160 92 112 31 77 134 84 57 70 91 35 11 156 41 19 4 110 104 59 78 44 5 43 32 117 114 144 34 154 26 52 139 42 6 98 55 76 67 138 155 71 125 86 74 45 142 36 18 2 119 15 21 62 39 61 85 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.2 11 0.46 12 0.36 13 0.18 14 0.08 15 -0.15 16 0.18 17 -0.15 18 0.16 19 0.72 2 -0.08 20 -0.15 21 -0.15 22 -0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.57 5 -0.62 6 -0.62 7 -0.9 8 -0.01 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 5 6 7 19 cation 5 2 4 8 9 10 rings 6 14 16 17 20 21 22 rings 6 5 6 12 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0029DFD000000001 > <PUBCHEM_MMFF94_ENERGY> 61.4305 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 9222961399764903474 12107183 9 18338243652981949609 12236239 1 18409167731845595873 12422481 6 18060420200993046015 12596602 18 14189566455607055831 12616971 3 18334012835084776073 12623949 98 17845943914340631926 13167823 11 18334575789275246377 13402501 40 18271810090172548671 13533116 47 18202566197981921984 13551218 46 18342459262008725359 13862211 1 17967808323805780856 1420 369 18411136935110147226 14251751 18 18411979174118326897 14341114 176 18272934912004929417 14420673 8 18411707552208569543 14528608 73 8646773291853171345 15250474 111 18126277777974806095 15348495 7 17774995838718709875 15537594 2 18040713628413681915 15575132 122 8286213738534957451 17844677 252 17967532376668900757 1813 80 17966969413529488276 18222031 100 18261115141054039232 19141452 34 18272646870271454903 193927 3 18334020501168792065 19784866 240 18411989039763824217 1979834 28 17632305561561645206 20028762 73 18410290332732674147 20645477 70 18114183081001444716 21267235 1 18333736823359064307 21403212 168 18341898451512928889 23522609 53 17824291252686759845 23559900 14 18272927254173556832 2767999 5 11167940255840467123 2838139 119 7997969055124261986 2916195 48 8502360131672887302 29717793 49 18335133224627796981 3004659 81 18333736835584830052 312425 54 17989208109885157091 338550 245 18411420647828597199 34797466 226 12612755696663465569 351380 3 18113613478185607499 465052 167 18407763633710554102 5104073 3 18339930436878171809 559249 180 18408317771008171553 5924683 9 17273966021293873639 59682541 52 12757422805454162504 7970288 3 18260824852593856674 > <PUBCHEM_SHAPE_MULTIPOLES> 432.68 15.61 2.5 1.15 6.69 0.1 0.05 8.17 2.68 -0.96 -1.17 -1.31 -0.02 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 916.223 > <PUBCHEM_SHAPE_VOLUME> 244.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060378: 4-{2-[(2-Chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl}pyrimidin-2-amine
