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Showing structure for CHEM061223: N-(3-{3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy}phenyl)acetamide
2796194 -OEChem-09192621273D 52 55 0 0 0 0 0 0 0999 V2000 -4.1626 1.6620 -2.4965 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -2.5268 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 0.7387 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -1.0317 1.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -2.0749 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 -0.9058 -2.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 0.5612 -0.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -2.2257 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 0.2219 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.9688 2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 1.5278 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -0.9657 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -1.5188 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 0.1720 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 1.9900 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 2.4032 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 2.5334 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 1.8903 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -2.1144 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 -1.9782 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.9873 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 2.9811 2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 2.3379 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.5681 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -2.8279 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 2.8833 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.2788 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -2.4087 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 1.1281 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 2.3507 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -3.0386 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -2.5521 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -1.2093 3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -2.8980 3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -0.1818 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 -0.5546 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.3919 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 3.4447 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 2.6151 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 1.4657 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 -2.8834 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -0.4339 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 3.4048 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 2.2643 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -3.7078 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 3.2313 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -1.0160 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -2.9628 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 1.0245 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 3.1102 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 2.7611 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5389 2.0824 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 29 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 20 2 0 0 0 0 6 14 2 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2796194 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 16 163 233 142 5 12 73 199 48 2 174 152 106 117 78 20 172 173 82 241 208 37 154 85 190 109 246 184 51 44 10 256 36 47 198 40 242 113 18 218 223 182 38 229 26 204 58 188 143 33 50 139 250 107 245 212 147 151 41 14 89 125 243 239 114 165 8 254 253 200 61 28 77 226 29 54 57 217 164 150 91 31 108 56 15 23 225 25 63 7 166 145 180 81 11 205 170 235 185 88 220 127 6 120 222 24 234 65 130 232 69 167 161 19 21 255 219 49 206 66 116 76 178 228 32 176 216 171 135 111 231 251 59 149 197 224 238 177 202 110 93 75 186 227 112 192 236 70 169 230 121 168 100 159 90 141 209 84 55 201 248 46 175 214 119 1 194 213 45 4 122 140 252 96 237 153 30 43 95 221 17 22 87 92 79 52 181 83 137 39 9 155 133 86 158 179 124 97 207 104 215 146 123 211 157 144 67 249 27 71 128 136 240 99 138 34 129 60 156 42 115 162 98 101 74 94 80 193 196 13 132 72 64 53 160 210 195 105 126 102 148 203 68 191 244 134 103 183 189 118 35 62 131 187 247 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.08 11 -0.05 12 0.41 13 0.28 14 0.3 15 0.05 16 -0.11 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.47 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 35 0.4 38 0.15 39 0.15 4 -0.87 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 0.37 5 -0.62 6 -0.57 7 -0.55 8 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 acceptor 1 7 donor 3 5 6 20 cation 5 1 9 11 14 16 rings 6 15 17 18 22 23 26 rings 6 19 21 24 25 27 28 rings 6 5 6 9 12 14 20 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> 8 > <PUBCHEM_CONFORMER_ID> 002AAAA200000003 > <PUBCHEM_MMFF94_ENERGY> 87.6101 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.902 > <PUBCHEM_SHAPE_FINGERPRINT> 10928967 22 14548731777258990550 12156800 1 14242137706103809427 12166972 35 17317577926138663427 12788726 201 17701536204242068817 13383661 66 16186331545142557799 13911987 19 18198637725125611460 14395042 70 15257261245122776737 14537116 161 17983828148800622717 14790565 3 17763740997601489373 15324884 4 17398097735700117105 15475509 8 17415258565737751037 16991981 162 17201658648652875536 20028762 73 16752384312653129855 20905425 154 17903596935344248419 21095088 737 18335710442003587422 21795232 40 17051897816598552336 22907989 373 17987517018241595367 23559900 14 18054492617822638822 4173938 77 17542804013986859324 463206 1 17985257727941961135 469060 322 16590314936332561003 57527585 103 17897759567429397426 9981440 41 17531247287806054138 > <PUBCHEM_SHAPE_MULTIPOLES> 589.57 10.4 4.15 2.9 8.86 0.66 1.01 1.7 -9.96 0.2 1.6 -1.01 0.03 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.009 > <PUBCHEM_SHAPE_VOLUME> 325.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061223: N-(3-{3-[(5-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy}phenyl)acetamide
