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Showing structure for CHEM020270: Iloperidone
71360 -OEChem-03112021213D 58 61 0 0 0 0 0 0 0999 V2000 8.5051 1.5057 0.1946 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 2.1440 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -2.0919 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.7197 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 3.9747 -1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -2.2950 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.3005 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.0276 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -0.7538 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -1.4757 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.9457 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -2.6416 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -3.3976 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 0.1397 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -3.6782 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 0.1709 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 1.4677 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 -2.4535 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -0.7098 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 1.9752 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.2320 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 1.0860 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.7606 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.0805 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -0.1029 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 1.2742 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 1.2515 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 1.9400 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 3.3525 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 -1.3278 2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 4.1114 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -1.8761 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.5402 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.1389 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.6397 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -1.7760 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -1.6721 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -2.8020 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -3.5325 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -2.8498 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -3.1512 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -4.3104 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -4.0755 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -4.4747 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -2.7098 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -1.6245 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -1.7353 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 2.9973 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 -0.8978 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.6296 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 1.7787 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 1.7478 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 -2.0961 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.5740 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -1.8016 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 4.1091 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 3.6773 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1175 5.1520 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71360 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 85 365 427 167 78 213 133 424 18 150 118 277 354 416 268 344 218 117 75 359 325 283 421 49 225 413 360 21 315 384 375 151 165 141 263 89 414 178 198 196 398 423 149 224 61 28 84 87 272 115 216 327 280 2 4 349 168 366 205 230 189 396 368 5 326 389 112 282 310 308 317 120 10 328 381 121 289 222 40 30 77 100 241 65 17 419 286 127 259 96 179 83 347 391 191 335 251 108 304 128 348 306 372 159 185 73 20 364 13 80 110 399 290 63 238 236 361 172 313 408 401 60 46 291 119 406 371 58 187 169 227 258 228 161 220 342 281 170 101 340 59 385 145 102 103 209 208 123 38 260 153 154 152 295 181 160 214 331 278 271 245 72 200 55 64 274 163 43 407 252 343 339 297 32 329 341 379 422 188 358 338 393 300 293 107 39 31 116 370 321 148 104 27 242 174 95 111 3 270 374 314 394 275 307 155 186 130 332 177 397 333 122 156 373 403 345 142 357 11 206 33 265 234 298 204 25 162 309 369 195 383 231 210 303 23 212 114 136 82 175 273 135 194 301 235 428 409 42 132 425 334 146 137 246 45 54 94 36 400 9 125 139 6 316 302 124 207 362 74 244 324 8 376 256 173 190 26 158 66 380 34 69 352 211 62 351 320 412 223 197 266 157 29 269 248 356 355 367 426 337 239 50 336 219 257 68 226 311 288 71 378 182 312 330 176 16 240 243 147 255 93 233 279 109 363 164 15 296 180 52 131 382 81 183 134 143 35 88 318 410 285 386 292 395 67 192 48 201 405 41 249 51 79 237 113 105 390 319 387 323 420 97 254 346 90 140 229 199 262 53 22 202 144 261 388 76 138 404 392 217 418 267 353 91 184 126 411 86 350 12 232 99 276 203 171 92 47 193 24 37 417 7 221 415 322 19 377 98 56 70 247 253 299 166 294 44 106 402 57 264 129 305 284 250 287 14 215 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.19 11 0.27 12 0.27 13 0.27 14 0.11 17 0.14 18 0.28 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 0.19 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.42 3 -0.36 30 0.28 31 0.06 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.41 8 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 2 7 14 16 17 rings 6 16 17 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 000116C000000001 > <PUBCHEM_MMFF94_ENERGY> 78.0368 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.776 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18339078297653915198 10670039 82 18342166813026329631 10675989 125 17545039304246860817 10815517 723 18114179731586578052 11135609 201 18340211795964222171 11475781 23 18202568359189144564 11477941 20 17698430358718417207 11479125 193 17838628760534380689 12107183 9 18263350413971220010 12422481 6 18408602548593492366 12895837 130 18409731763946139773 13782708 43 9583250435670376212 14251764 75 18126855902395797977 14347329 18 18411972546820324353 15021287 119 17895192272624653092 15064981 113 17632578232477605662 15183329 4 18341048618739390798 15419008 42 17917721158614832734 15513586 35 17315372567859013125 15604295 49 17984132932754979632 16728433 281 18270698527763585604 17780758 139 8502381035621822563 18608769 82 18341895234361462395 19053607 189 18051676768913663545 19438510 23 18188774929694027985 21033648 144 18058168521438405856 21033648 29 18336841788076895207 21756936 100 18187082896604062987 21927370 108 17979081810274987803 23522609 53 17604442907260756652 23569943 247 16807537696923866906 2838139 119 18411699924240663040 4015057 19 12966845814582468558 4144715 1 18335147531122473818 4197921 191 18116995688006833630 444769 64 18334011701398422802 5283173 99 18271522108794397674 5372103 7 17751617898705285485 6034566 193 18200600177588453281 6299153 45 18337102385586968450 6328613 192 18408317813836551110 6700243 42 17409685423836131742 7808743 9 18412539903943103151 > <PUBCHEM_SHAPE_MULTIPOLES> 597.25 19.12 4.58 1.58 28.56 1.32 0.69 18.01 0.23 -7.47 -0.67 -2.6 -0.58 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1281.446 > <PUBCHEM_SHAPE_VOLUME> 332.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020270: Iloperidone
