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Showing structure for CHEM060793: N1-[[(5-Acetyl-2-methoxybenzyl)thio](2,3-dichloroanilino)methylidene]benzene-1-sulfonamide
331167 -OEChem-09192614123D 53 55 0 0 0 0 0 0 0999 V2000 1.6645 4.3577 -0.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 5.1607 -1.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -2.2553 0.5315 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 0.3978 1.3891 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 3.1333 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -2.3556 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -2.6487 1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -1.4855 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 1.5885 0.8463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -0.7822 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 0.7580 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 0.6539 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 1.9938 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -0.3994 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -0.3196 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 2.0736 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 0.9169 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 0.3295 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 -3.3023 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 -1.5254 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.9908 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -3.8593 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -3.5356 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 3.2526 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 1.0930 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -2.8806 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -4.6818 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -4.3580 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.9311 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 3.6152 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 1.4556 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 3.8329 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 2.7167 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -0.1616 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.5503 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -1.3476 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 3.0336 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 1.0049 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.3703 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -3.6701 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -3.0913 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 0.1176 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -3.1137 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -2.8895 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -3.6551 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -5.1262 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -4.5503 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -5.5705 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 0.7597 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 3.1540 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 4.3971 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 4.5371 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 2.9827 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 8 20 2 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 18 2 3 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 331167 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 181 369 39 245 261 35 217 153 66 88 250 110 320 393 237 322 254 210 167 370 383 247 147 134 47 314 84 336 215 267 169 65 214 28 143 262 331 232 319 184 264 343 242 112 399 333 139 208 183 212 296 327 248 272 244 288 154 373 300 285 82 40 171 103 349 344 265 325 347 209 186 295 164 330 95 234 107 335 259 224 83 49 131 91 372 111 31 395 121 389 68 223 188 281 257 129 273 394 220 240 48 8 119 196 258 266 189 235 358 324 304 7 135 388 228 363 221 263 367 199 364 194 384 226 182 298 382 127 316 303 230 67 315 340 323 283 353 198 172 126 19 342 16 368 124 255 162 216 359 385 339 192 203 140 51 278 332 271 89 277 120 205 222 312 270 193 274 229 29 308 309 150 243 92 386 341 6 329 326 9 294 63 361 200 38 211 379 90 202 252 24 354 161 376 292 360 78 179 116 96 73 317 348 338 93 233 130 128 146 145 398 280 286 141 279 375 225 37 291 371 52 207 191 1 176 144 251 293 391 118 158 269 276 253 80 185 287 256 142 231 378 377 337 137 197 366 236 365 297 21 346 219 289 136 114 396 268 328 284 36 195 58 76 117 275 79 177 64 357 20 100 204 307 290 397 70 362 160 77 75 311 69 246 72 355 299 98 313 238 352 374 301 94 310 334 115 157 108 43 109 163 345 165 350 305 81 156 132 46 241 13 122 151 33 152 381 133 106 99 104 321 15 190 227 55 380 155 201 306 86 351 239 318 25 54 174 44 41 102 148 390 123 17 11 282 218 87 356 170 249 18 101 175 62 180 85 260 178 26 32 173 74 23 60 187 53 387 42 113 71 27 22 125 30 168 61 59 2 105 392 97 14 302 159 57 149 206 213 34 10 5 50 4 45 12 166 56 138 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.18 10 -0.64 11 -0.14 12 0.37 13 0.08 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.64 19 -0.01 2 -0.18 20 0.42 21 0.1 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.06 27 -0.15 28 -0.15 29 -0.15 3 1.5 30 0.18 31 -0.15 32 0.28 33 -0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.37 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 53 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 13 14 15 16 17 rings 6 19 22 23 27 28 29 rings 6 21 24 25 30 31 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> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 00050D9F00000003 > <PUBCHEM_MMFF94_ENERGY> 99.9018 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.723 > <PUBCHEM_SHAPE_FINGERPRINT> 10010297 198 18341893034889788727 10050765 1 18339079294835323009 11014199 57 18125158230034099369 11135926 11 18267294504055858951 11488393 25 18411429401008941434 11763715 3 17619092550586093270 12788726 201 17398659590436864952 1361 2 18191866940685095833 14790565 3 18122624126198749584 15082195 135 18339341012751878485 15444296 7 17988913462602932878 15705408 1 18336830775780437236 15775530 1 17970658304968746298 17492 89 18339920425235375723 19315958 150 18409172134925364179 20028762 73 18339076115641905580 21344244 246 18341619196549695398 22311459 1 18267302230933996129 23559900 14 18198328569111129857 244849 19 17969527964286772115 25019877 29 18267306628189594180 255183 451 18198622129798731359 4017518 198 18201441407479635302 4280585 95 17834953075417794482 5265222 85 18051137187866366420 6700243 42 17195466083596892982 6898599 12 17470457691204831644 9961470 85 17910098127839771928 > <PUBCHEM_SHAPE_MULTIPOLES> 657.12 14.51 8.55 1.17 19.92 3.08 -0.02 -1.97 -2.35 -14.94 -2.86 -0.82 0.73 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1360.629 > <PUBCHEM_SHAPE_VOLUME> 377.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060793: N1-[[(5-Acetyl-2-methoxybenzyl)thio](2,3-dichloroanilino)methylidene]benzene-1-sulfonamide
