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Showing structure for CHEM061789: 2-[1-Oxophthalazin-2(1H)-yl]ethyl 4-(trifluoromethoxy)benzoate
2826284 -OEChem-09202607213D 40 42 0 0 0 0 0 0 0999 V2000 -4.5912 1.2092 1.5311 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 2.0481 0.4654 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 2.9413 0.1834 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -2.2848 0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 0.1605 1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 0.8907 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -3.8833 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -1.2012 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.3475 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.4343 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 1.2015 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1347 1.0406 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 0.0169 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -3.1310 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -0.2997 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 2.4726 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 2.1219 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 3.5657 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 3.3906 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -1.8202 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -2.7790 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -2.2825 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.4571 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -0.0002 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -1.3694 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 0.4559 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 1.7748 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 -2.1867 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -3.0908 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -4.0652 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.3596 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 -0.4287 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 2.6327 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 1.9927 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 4.5563 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 4.2449 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -3.3461 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -0.0724 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 -1.7305 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.5199 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2826284 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 265 371 243 14 100 403 322 273 199 377 92 360 193 404 46 11 364 32 238 149 247 380 123 113 186 335 76 219 260 334 348 23 232 330 88 301 289 285 89 215 56 274 143 245 407 177 102 224 305 122 20 220 259 409 115 96 234 344 18 166 108 79 168 396 288 63 160 127 275 351 114 99 312 68 333 34 95 367 414 25 171 170 266 26 196 413 106 72 118 159 192 189 78 340 411 235 134 218 416 40 388 352 131 85 128 296 139 290 249 314 30 163 175 57 231 13 157 44 302 151 332 69 362 347 256 121 246 303 184 49 358 117 164 43 169 211 208 84 298 111 167 135 109 70 198 284 401 144 299 55 53 61 210 233 91 282 313 226 254 178 120 320 227 319 101 336 346 129 357 391 221 368 342 12 47 307 323 262 283 188 87 291 268 181 331 74 82 276 179 112 197 33 329 339 110 90 51 384 412 153 103 126 258 381 107 155 180 278 59 390 376 373 244 35 45 242 21 366 286 182 116 338 137 386 75 217 324 3 124 393 310 187 300 385 50 379 408 145 363 15 190 22 248 365 252 306 41 343 147 267 281 353 86 341 318 293 173 240 326 311 294 308 64 212 24 257 295 65 356 399 185 253 9 125 328 194 304 325 71 400 16 350 8 398 37 349 315 229 405 321 156 375 230 148 237 410 67 4 204 97 28 19 292 195 58 142 264 402 374 392 140 6 337 378 172 62 176 36 261 98 206 77 136 415 154 389 7 241 355 236 269 141 251 27 280 31 270 327 317 205 54 406 223 345 201 287 80 361 161 10 209 119 225 222 52 250 239 354 60 133 213 29 66 359 81 2 5 272 150 152 395 255 200 279 39 207 17 382 42 138 383 73 397 130 94 132 277 48 165 387 93 105 271 83 309 214 394 146 228 370 202 316 369 162 174 104 191 183 38 158 372 216 263 203 297 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.34 10 0.3 11 0.09 12 0.09 13 0.54 14 0.28 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.09 21 0.63 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 1.3 3 -0.34 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.3 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 11 12 16 17 18 19 rings 6 20 22 23 24 25 26 rings 6 8 9 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 1 > <PUBCHEM_CONFORMER_ID> 002B202C00000001 > <PUBCHEM_MMFF94_ENERGY> 77.4149 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 9078299763300580120 10483366 6 18196951989460120030 10498660 4 17902497522163558086 10937287 8 18263641938864772182 11059048 146 18340773727288038457 11273773 38 18267586806075832433 12633257 1 18335969883724314102 12655364 74 15730134227998285156 12788726 201 17774732965156350209 12978246 48 18339356345310293665 13398642 44 18041857210643048341 13583140 156 17170660087598251259 13617811 41 17978209876088633949 13878862 14 17971446556453766813 13944108 23 18122067502759295956 14251764 75 18336273447581119876 14289585 56 17970925366393952852 14790565 3 18410578404920861637 14840074 17 17894633681899916581 14848178 96 18262789782814101244 15082195 135 18267562698761906839 151778 21 18409163290290066973 16992727 255 18261970613209866988 20465049 17 18337686225965625918 20567600 9 18409446986028425582 21864079 5 18264760133442303050 23559900 14 17988928816788944502 245318 6 18187657932917026909 2637199 183 18408605872660873674 3103668 31 16394660857869862983 397830 11 18189635856569253369 4573279 79 11774109722643652718 469060 322 13768486565238322203 474 4 18340763729036878459 5048184 11 18337388361008643708 5252454 2 18261668276764563932 543358 83 18410009936229753488 5895379 119 18196357338046553376 6034566 193 18189628304998537229 633830 44 18412257354681341006 > <PUBCHEM_SHAPE_MULTIPOLES> 500.39 12.27 4.72 1.17 8.3 0.24 0.24 -10.69 -1.15 -0.72 -0.13 -0.28 0.04 -2.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1090.083 > <PUBCHEM_SHAPE_VOLUME> 272.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061789: 2-[1-Oxophthalazin-2(1H)-yl]ethyl 4-(trifluoromethoxy)benzoate
