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Showing structure for CHEM059724: N1-(2-Methoxy-5-methylphenyl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
1241363 -OEChem-09182620103D 39 40 0 0 0 0 0 0 0999 V2000 0.9264 0.6222 0.6120 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -0.3110 -0.9148 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 0.5798 1.0357 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 -1.5285 0.7208 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -2.4441 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 2.3740 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.0969 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.0707 -0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 0.5416 -1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 0.2941 -1.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -0.0930 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6889 0.8659 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -1.3491 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.4133 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 1.0145 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 0.0298 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.0251 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 -0.3900 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 1.2493 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -1.4975 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -0.1298 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -0.2945 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 2.0500 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -3.1898 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 2.0148 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -0.7802 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 0.2161 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.9420 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3430 -0.5211 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -2.4728 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.7776 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -0.9716 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -0.3618 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 2.8867 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5690 1.8323 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 2.3602 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -3.6223 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -2.5596 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -4.0032 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 19 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1241363 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 252 28 66 123 130 235 272 84 44 259 234 115 23 60 172 180 266 208 116 185 5 131 247 159 82 19 64 96 7 27 284 90 132 55 279 281 292 54 238 210 192 285 239 175 303 179 190 217 195 283 153 143 216 207 102 139 134 233 228 142 184 241 249 299 219 140 10 269 93 63 87 289 86 97 209 67 196 73 68 291 222 148 211 3 124 193 128 298 227 49 194 243 273 58 42 138 294 92 302 293 78 261 231 146 267 265 18 20 197 34 31 204 1 173 122 89 65 200 225 187 33 81 15 257 304 223 37 286 280 94 25 263 22 35 70 104 260 166 75 206 275 121 240 119 271 12 125 246 282 251 201 258 186 43 191 48 51 62 136 156 105 9 113 178 226 57 198 111 163 109 61 295 71 135 242 160 107 203 47 154 245 248 106 152 91 8 301 250 29 41 46 278 277 45 168 52 224 256 290 177 150 276 182 232 100 181 161 77 164 237 112 133 171 229 176 129 151 56 264 149 169 202 158 101 80 88 167 213 120 287 262 24 32 117 114 16 174 157 50 205 137 21 126 255 253 268 214 254 85 212 189 79 199 26 11 39 274 38 118 183 14 230 218 221 30 127 145 296 59 13 53 215 188 72 144 110 165 297 244 83 4 99 162 69 98 74 170 147 155 300 17 103 6 288 108 36 220 236 76 270 40 141 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 -0.34 11 0.12 12 -0.14 13 0.08 14 0.24 15 -0.15 16 0.01 17 0.29 18 -0.15 19 0.57 2 -0.34 20 -0.15 21 0.26 22 1.2 23 0.14 24 0.28 25 0.15 26 0.37 29 0.15 3 -0.34 30 0.15 4 -0.34 5 -0.36 6 -0.57 7 0.05 8 -0.55 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 acceptor 1 6 acceptor 1 8 donor 3 7 10 16 cation 3 7 9 14 cation 5 7 9 10 14 16 rings 6 11 12 13 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0012F11300000002 > <PUBCHEM_MMFF94_ENERGY> 59.3514 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.105 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17346874564153484920 10087517 78 9799698090863893451 10299344 5 18187368722381994266 11045977 3 17917706929018674809 11089746 13 11383827173526108418 11315181 36 18409731790111413437 11524674 6 17418372497861467031 12166972 35 17385446522904195076 12236239 1 18040157318215910365 12616971 3 17676211294262554301 13402501 40 18131074822251756007 13668630 136 16660365878562889835 14420673 8 18411703188394975323 14840074 17 17458343039771007311 14866123 147 18337114592164046779 15021287 119 17385449808559405685 15183329 4 18113052748698954099 15348495 7 17632289133327256514 15537594 2 17749102288102429755 16993438 75 14763247548184496051 17093844 174 18341610417652080961 17844677 252 18272374204262404889 19489759 90 17917993880627092817 20281389 69 12463572863827249274 20645477 70 14779818326934710952 21267235 1 18335144241482596651 21315763 178 18040711463428073217 21315763 191 18260269685009892607 21623969 137 16988849375839939382 21792961 116 16845016702714067284 220451 1 18187365420079722798 23035841 295 18333449837248333184 23522609 53 18043278823285659413 23559900 14 18270112551988921401 3004659 81 17967810578363040868 312425 54 18412537717593506522 3383291 50 18338800134830992515 351380 3 17894909637447537939 4073 2 18337955700882910986 5104073 3 18270407216883908393 5364581 5 17843107353949134265 5385378 56 18197791999337249529 5486654 36 18041849548990746939 559249 180 18408041815022166807 59755656 215 18272375230833311726 7226269 152 18060140912756251057 999808 66 17676500479570822275 > <PUBCHEM_SHAPE_MULTIPOLES> 444.27 19.43 2.16 1.17 13.59 1.3 -0.24 1.28 -2.99 -4.07 -0.09 1.44 -0.09 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.181 > <PUBCHEM_SHAPE_VOLUME> 258.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059724: N1-(2-Methoxy-5-methylphenyl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
