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Showing structure for CHEM060465: N-[(5-Chloro-1-benzothiophen-3-yl)methyl]-2-(4-chlorophenoxy)nicotinamide
2811665 -OEChem-09192609333D 42 45 0 0 0 0 0 0 0999 V2000 4.2373 -0.6579 -3.1022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -3.4735 -0.1148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 1.8156 2.3268 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -0.7098 1.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 2.6591 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 1.5920 -0.8701 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -1.4033 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 2.1218 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 1.3154 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 2.5541 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.0685 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 2.4589 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 0.7672 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.2967 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 0.0014 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.7430 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -0.2302 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 0.7335 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -0.4481 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 0.9698 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -1.3492 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 0.0107 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 -1.1484 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -1.7461 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.6090 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -2.4032 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -2.2659 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.6630 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 3.5362 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 2.6595 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 3.0538 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 0.9390 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 0.8283 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 0.1093 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -0.8265 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 1.8893 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 0.1655 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -1.9277 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -1.5784 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -1.3004 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -2.7071 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -2.4597 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2811665 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 356 297 112 306 164 451 28 436 277 479 462 83 19 3 258 243 445 351 2 29 466 45 14 468 402 205 226 309 443 316 132 426 155 417 270 427 374 332 340 7 47 63 431 183 199 347 418 383 26 210 193 259 117 64 59 361 241 477 88 78 71 483 420 135 6 181 102 18 74 138 449 130 377 220 188 412 284 146 33 157 49 79 173 328 159 478 16 203 369 58 403 20 392 324 267 80 103 89 407 295 136 106 475 52 9 105 255 320 8 209 471 222 215 24 439 467 207 307 93 242 366 68 387 12 124 190 382 397 360 201 230 152 218 34 282 111 195 289 470 257 266 433 142 17 189 386 396 186 37 450 367 350 61 329 280 472 416 276 147 158 160 5 411 231 331 75 32 46 440 335 216 114 150 261 459 253 120 126 139 292 10 460 170 455 308 405 141 98 86 425 285 359 153 165 163 161 273 444 62 72 125 133 432 480 143 53 236 198 349 109 474 303 219 43 275 25 31 212 202 174 371 172 339 446 414 134 56 399 348 409 225 39 178 204 118 67 283 287 376 341 224 131 70 469 196 228 311 194 129 233 182 232 140 263 51 364 430 15 116 304 343 54 429 227 482 249 442 191 441 401 162 264 91 48 123 167 458 330 404 315 175 92 300 42 145 85 385 168 301 38 4 69 50 208 185 87 291 269 108 119 97 101 221 384 187 457 100 60 179 229 252 137 223 394 128 13 156 245 76 40 321 464 84 302 390 400 299 144 27 358 391 21 271 454 375 265 235 90 334 355 312 148 197 176 327 322 365 96 408 288 415 66 57 149 171 11 368 378 286 81 95 240 476 250 298 36 35 363 127 110 30 381 151 379 55 73 256 180 314 294 398 234 177 99 406 217 342 336 278 239 447 166 65 169 461 421 423 77 354 281 437 94 410 326 113 422 279 310 346 122 290 237 424 246 419 313 456 268 238 184 296 465 247 44 82 372 104 453 395 357 211 434 325 200 319 248 214 121 393 389 352 107 293 251 115 463 428 254 272 22 338 213 435 317 23 388 154 192 370 274 244 448 305 206 484 380 362 353 344 473 333 373 262 438 413 337 318 481 345 323 260 452 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 10 0.48 11 0.04 12 -0.11 13 -0.15 14 -0.15 15 0.18 16 0.54 17 -0.15 18 0.09 19 0.39 2 -0.18 20 -0.15 21 0.08 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.08 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.73 7 -0.62 8 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 8 9 11 12 rings 6 21 24 25 26 27 28 rings 6 7 18 19 20 22 23 rings 6 9 11 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 002AE71100000001 > <PUBCHEM_MMFF94_ENERGY> 76.8033 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.706 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 17274840043159939420 11578080 2 16662870450614530087 12011746 2 18334851723158439989 12156800 1 14712514857713022250 12422481 6 17975374041641230938 12597179 24 17484780947379987672 13402501 40 18411695513266954656 13761468 95 15305363645887450190 14251757 17 18060144223706154054 16752209 62 18114175363124601017 17093844 170 18334851740797517808 17349148 13 18113611313907056037 17492 54 17604446166444764116 17909252 39 18057047908953387390 18336668 15 17754161000127613650 20691752 17 17242180045628825393 20905425 154 18265612083091489894 21781051 124 17677055780377588067 22393880 68 18342164584270391967 23559900 14 18336541732829419469 238 59 18410294726383250523 3298306 158 18188194469074401717 484985 159 14612691292644957412 513532 50 17774421846187923346 5265222 85 18264208175228038072 57527295 17 18128273189815736454 59755656 215 18409439272805492197 6669772 16 18057586858570808906 > <PUBCHEM_SHAPE_MULTIPOLES> 562.12 9.19 3.49 2.11 6.28 0.88 -0.42 0.66 -4.54 -1.19 0.93 -2.04 0.01 1.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1210.364 > <PUBCHEM_SHAPE_VOLUME> 313.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060465: N-[(5-Chloro-1-benzothiophen-3-yl)methyl]-2-(4-chlorophenoxy)nicotinamide
