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Showing structure for CHEM014990: Thioglycolic acid 2-ethylhexyl ester
24309 -OEChem-10091912223D 33 32 0 1 0 0 0 0 0999 V2000 -5.6352 -0.3135 -0.2076 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.0393 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -1.1031 1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 0.1239 -0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9553 -0.5271 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.6683 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -0.2002 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.4206 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -0.8646 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 2.3439 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 -0.5651 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 -0.3795 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 0.1983 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.2004 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -1.6175 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -0.2322 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 2.0057 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 2.0360 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 0.8825 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -0.5153 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -0.1164 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.5172 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.9508 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -0.5324 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.1032 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 3.4314 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 2.0588 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 -1.0633 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.9190 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.5107 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 -0.1528 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 1.2899 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 0.2645 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24309 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 94 257 176 108 141 49 367 136 336 330 52 360 346 23 275 50 66 92 221 390 310 248 315 350 211 389 316 337 283 5 124 185 383 165 258 353 78 313 371 89 98 235 375 189 45 300 291 180 374 333 205 1 241 319 329 349 188 301 100 96 306 99 361 48 282 133 378 57 169 338 121 178 164 276 204 106 236 364 16 46 177 250 380 182 357 281 237 171 252 259 3 369 271 73 161 393 286 222 321 158 83 368 284 266 150 342 366 181 208 109 358 68 10 335 230 277 143 41 308 341 229 51 127 240 190 294 30 134 199 280 232 21 299 388 209 384 138 116 139 107 260 295 175 130 62 385 351 81 35 212 223 326 151 148 117 290 147 123 37 213 38 347 334 328 318 253 343 112 245 187 42 7 302 87 228 332 27 186 149 54 362 386 292 192 44 114 373 104 288 381 93 249 86 79 217 244 105 297 243 264 115 58 379 287 274 160 113 166 14 155 231 56 220 156 11 238 125 61 340 372 198 344 307 201 311 285 40 76 289 102 132 25 90 195 179 203 265 273 157 377 363 359 303 60 122 270 325 314 246 18 95 84 36 320 142 196 296 75 162 331 251 247 224 352 278 339 15 225 63 193 218 22 29 370 317 234 239 322 382 323 298 324 20 59 365 391 197 348 279 88 146 53 376 19 137 64 140 118 131 6 216 215 24 392 206 13 120 103 305 293 71 111 69 355 119 256 34 200 9 261 174 101 135 55 80 269 268 183 67 74 304 163 8 202 227 356 91 97 233 26 110 126 214 128 31 191 242 33 4 387 152 129 172 309 153 159 17 144 167 210 263 70 77 312 154 354 168 254 345 85 327 267 43 194 39 72 173 65 184 47 226 219 262 32 145 272 207 82 255 170 28 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.41 12 0.66 13 0.29 2 -0.43 3 -0.57 33 0.18 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 1 11 hydrophobe 1 3 acceptor 5 4 5 6 7 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00005EF500000002 > <PUBCHEM_MMFF94_ENERGY> 10.6159 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18060421321995106718 10465860 250 18408600349242870528 10922049 32 9511458931519619084 12119455 92 9727633886902445120 124424 183 18335422374315244487 12815109 37 18411135827066743638 12932764 1 14274003498833884551 14251731 8 17894348869543387335 14252887 29 17988932141378376846 14911166 2 18260828202404031383 15048467 5 16877943823820887598 15242439 84 18113898269024789335 17834072 33 18343017838967572982 17834072 8 18113054930526230670 17834076 25 14562531773611460566 18006028 8 18343863303886451732 18186145 218 12324248303642764934 18222031 100 18131911559743828430 187816 3 18113902641538867154 204376 136 8574424335713131920 20645477 70 18411981381525886374 20681677 155 15574714707678758345 20711985 327 17703793630246243928 20767249 13 18342457032435129126 21054139 6 10953754338894613545 21119208 17 16370727019600245942 22485316 2 18040714770917134714 23402539 116 17917988352149536757 23557571 272 18129668487435765588 23559900 14 18041275586493109101 366044 4 8142080966514591332 42788 4 17530965774163814726 4463277 17 18411418401734592516 68521 5 18338798905873811380 > <PUBCHEM_SHAPE_MULTIPOLES> 259.64 11.82 1.48 0.87 0.32 1.25 -0.07 -4.84 1.49 -0.63 -0.37 0.22 0.07 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 466.403 > <PUBCHEM_SHAPE_VOLUME> 168.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014990: Thioglycolic acid 2-ethylhexyl ester
