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Showing structure for CHEM061348: N-{2-[(7-Chloro-4-quinazolinyl)oxy]-3-pyridinyl}-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide
2813567 -OEChem-09192623113D 49 53 0 0 0 0 0 0 0999 V2000 -6.2910 4.0482 -1.3531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.7554 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -3.5327 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 0.5467 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -1.9267 -0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -0.0483 -0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -0.2269 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 -2.8242 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 0.8064 2.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -0.7130 1.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -1.2971 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -1.4443 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.7945 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 1.9349 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -2.6978 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -2.3692 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 1.2859 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -0.2102 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -2.1300 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -2.6475 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 1.3037 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 2.5264 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 2.7136 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -4.0860 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 2.2923 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 2.3091 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 2.8038 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 3.9167 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 4.1040 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -4.8440 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 4.7054 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -4.1711 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -0.1672 2.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -0.9198 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 -2.3949 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 -3.2768 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -3.2373 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 0.9268 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 1.9489 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 2.2852 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -4.6454 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 2.6872 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 2.6955 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 4.3856 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 4.7188 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 -5.9274 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 5.7878 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -4.7161 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -0.5495 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 8 32 2 0 0 0 0 9 17 1 0 0 0 0 9 33 2 0 0 0 0 10 18 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 28 1 0 0 0 0 22 39 1 0 0 0 0 23 29 2 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 31 2 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2813567 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 73 112 38 102 135 216 211 48 203 103 72 176 201 190 177 171 44 128 146 208 85 94 137 126 18 206 46 141 49 23 86 198 52 7 77 161 160 214 68 98 162 30 17 32 10 91 178 121 11 120 60 21 179 204 169 157 8 12 166 50 40 110 202 65 197 168 45 143 62 47 78 99 194 117 97 163 88 156 147 19 25 212 29 125 76 196 27 191 108 33 57 195 167 158 5 183 182 192 124 71 159 89 217 165 61 129 34 75 115 132 36 93 55 74 150 54 106 199 185 9 84 6 63 69 53 205 42 107 210 64 119 118 130 186 200 58 39 184 87 188 175 116 100 31 82 80 24 193 114 51 35 189 139 43 15 138 13 79 149 170 66 20 96 133 56 105 134 4 180 3 83 22 174 131 181 154 104 187 152 122 144 26 95 14 215 101 70 136 1 111 16 113 209 41 90 109 81 142 28 207 67 153 145 127 164 151 37 123 92 172 148 59 155 173 213 140 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.18 10 -0.62 11 0.2 12 0.11 14 -0.02 15 0.12 16 0.72 17 0.31 18 0.39 19 0.39 2 -0.17 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.16 33 0.47 34 0.37 38 0.15 39 0.15 4 0.86 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.71 7 -0.71 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 10 33 cation 5 4 6 7 11 12 rings 6 13 17 21 25 26 27 rings 6 14 22 23 28 29 31 rings 6 8 15 19 24 30 32 rings 6 9 10 13 17 18 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002AEE7F00000002 > <PUBCHEM_MMFF94_ENERGY> 101.4204 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.904 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 17834125517315000420 10842077 115 17127021866376465177 10864689 126 18337677395792687492 12107183 9 18337096909635340242 12925494 130 18411411851809323748 13402501 40 18044094549301626941 14117953 113 18196368113987760062 15276724 80 18269273629133617127 15320295 198 18117562825564574357 15320467 1 18050565437129518164 15444296 8 16185233584193388655 15483637 11 18266455593283388668 16067690 210 16824149414742912440 16087824 20 18194681454829946188 19304152 47 17898584321620173672 19309040 13 17130735870757571737 21033648 29 18335414612982286586 21133410 127 18188770686003537780 21388113 180 18409165498019808501 21716022 299 14331443965690268855 21772524 286 17261299819221201784 22122407 14 18196940976699963265 3146122 72 18044641020410624269 437795 96 18261106370298934397 469060 322 17543364098985662635 4756261 7 17908736117328824667 58902169 19 17843382013350459269 6036956 94 17903073674767319933 6371009 1 18198615532528673632 653340 110 18050842527250340940 9961470 85 18271511070781844392 > <PUBCHEM_SHAPE_MULTIPOLES> 634.39 14.94 7.64 1.29 2.16 0.83 -0.61 -17.61 0.23 2.64 1.83 -2.71 -0.49 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1411.73 > <PUBCHEM_SHAPE_VOLUME> 338.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061348: N-{2-[(7-Chloro-4-quinazolinyl)oxy]-3-pyridinyl}-5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxamide
