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Showing structure for CHEM060346: N1-[2-(2,2,2-Trifluoroethoxy)-5-(trifluoromethyl)phenyl]-2-(2-thienyl)acetamide
2740768 -OEChem-09192607303D 36 37 0 0 0 0 0 0 0999 V2000 4.2497 -1.2555 -0.1463 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -0.2921 0.8403 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 -1.7267 -0.6237 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -1.8726 1.4441 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 2.2611 0.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 4.1833 1.2300 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 4.0601 -0.9378 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 2.3602 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -2.7245 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.4201 -0.9543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 0.1573 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 1.5406 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -0.1006 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.6633 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -2.0163 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 2.1031 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.2825 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.7782 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -2.2604 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -0.9779 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.1751 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -3.2191 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 3.4265 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -3.1336 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -2.1091 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.7402 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 0.2402 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -1.1697 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 -2.8978 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 3.1793 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.7394 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 4.1258 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 2.6845 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.9546 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -3.7908 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -1.8213 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2740768 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 174 77 212 209 9 131 91 233 177 205 64 87 53 104 155 78 219 98 173 29 165 113 169 101 137 157 145 10 220 197 142 194 187 208 52 152 195 46 71 81 180 228 110 56 189 172 176 185 118 225 186 183 44 171 122 4 227 28 236 130 107 62 19 148 231 158 58 103 199 120 111 99 48 102 42 175 191 135 123 146 85 47 181 167 151 164 40 69 72 166 211 132 200 24 108 13 196 232 67 207 59 129 215 192 127 106 162 159 144 86 57 82 221 210 235 216 41 76 18 124 105 121 21 8 51 83 201 79 168 119 66 11 184 75 223 80 112 198 14 224 138 65 153 94 182 92 128 214 126 163 30 36 68 230 88 89 218 190 149 229 204 34 179 38 7 143 147 139 22 15 31 63 96 206 234 109 70 136 27 55 97 161 141 95 222 217 17 50 170 93 45 6 226 193 154 61 203 202 60 100 5 125 156 26 35 160 16 133 140 188 90 178 213 74 115 33 134 39 116 32 114 73 54 25 3 117 12 150 37 43 20 23 49 84 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.08 10 -0.55 11 0.12 12 0.08 13 -0.14 14 -0.15 15 0.24 16 -0.15 17 -0.15 18 0.57 19 -0.14 2 -0.34 20 1.16 21 0.28 22 -0.15 23 1.02 24 -0.15 25 -0.11 26 0.15 27 0.37 3 -0.34 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.36 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 donor 1 8 acceptor 1 9 acceptor 5 1 19 22 24 25 rings 6 11 12 13 14 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> 2 > <PUBCHEM_CONFORMER_ID> 0029D22000000001 > <PUBCHEM_MMFF94_ENERGY> 54.9897 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17835510523798295114 10675989 125 16615579759613609367 1100329 8 18267867366556467902 11578080 2 17676477320468872045 11963148 33 17761772167502992715 12035758 1 18051137982588524721 12293681 160 17183595729929628613 12596602 18 17750513963087380114 12788726 201 17758700861599127466 13083527 12 18343297085410391911 13140716 1 18051407676168696460 14022349 108 18341619277546899293 14081887 123 17906453221012457158 14178342 30 17615130984004499054 14363568 33 18341608240135362560 14787075 74 18113624460844751162 14866123 147 17547570843827290114 15475509 35 17750824158383617291 15927050 60 17981047732458156686 16120349 306 17838603806177537960 17859628 97 18122623027252117856 20028762 73 17046278246870399823 20600515 1 17976265633776139269 20771845 171 17752203053106467165 21033648 29 17130415788124775803 21304303 282 16962356398134293797 21650355 55 18048878494313172767 22956985 138 18188489193661691322 23366157 5 18261405484932682933 23419403 2 18187628211753491967 23557571 272 17767129704889732198 23558518 356 17548133793828204236 23559900 14 18113904900554449885 3187 122 18123172525293673704 43471831 8 18195810906078799557 5309563 4 18411978036210488888 5312544 6 18124308565154098046 58807428 26 17908705377345331785 6004065 56 18198048198167971541 90316 7 18050571737666491662 9841814 1 18339099119665954679 > <PUBCHEM_SHAPE_MULTIPOLES> 457.98 9.22 5.35 1.24 1.28 7.37 -0.05 -8.73 -3.69 -2.62 -0.75 -0.77 -0.58 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 965.061 > <PUBCHEM_SHAPE_VOLUME> 261.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060346: N1-[2-(2,2,2-Trifluoroethoxy)-5-(trifluoromethyl)phenyl]-2-(2-thienyl)acetamide
