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Showing structure for CHEM060325: 5-(Trifluoromethyl)-2-pyridyl 3-(2-thienyl)-2-(3-thienyl)prop-2-enethioate
5929044 -OEChem-09222600583D 35 37 0 0 0 0 0 0 0999 V2000 0.2139 2.3026 -1.3757 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -2.5576 -0.9580 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -0.7312 2.0319 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -1.4646 -0.1588 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -0.0488 1.4794 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -1.7954 1.6512 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 3.0108 0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 1.3619 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 0.9966 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -0.2407 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 1.2230 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 0.2423 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 2.1741 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -0.5615 -2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -0.0580 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -1.2140 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 1.3636 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -0.0324 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 0.6897 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 -0.0388 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -1.8078 -2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.6492 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -0.8218 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -1.0868 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -1.5546 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 2.1927 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.0673 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -1.2220 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -0.5694 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 0.7106 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 0.4696 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -2.3139 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 0.6655 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7536 -1.4782 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -2.3405 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 8 17 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 20 2 0 0 0 0 14 21 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5929044 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 197 484 472 100 534 301 354 268 274 235 11 372 15 208 85 537 314 304 495 59 429 18 401 233 223 199 30 262 87 228 111 136 40 334 48 527 562 392 559 145 515 551 231 465 166 107 180 75 63 37 348 71 218 66 421 189 19 458 41 80 86 88 203 220 109 127 267 91 566 72 308 356 5 222 251 193 24 332 181 73 416 309 6 70 49 162 157 502 196 108 17 184 167 113 292 51 152 406 212 438 44 102 270 112 3 533 27 64 20 42 229 25 58 205 78 60 461 56 358 312 374 338 294 54 149 97 129 141 150 9 124 4 147 7 83 281 328 96 106 158 450 61 94 169 34 380 32 396 224 143 253 241 121 154 221 178 201 133 173 188 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.24 10 -0.05 11 -0.11 12 -0.01 13 0.7 14 -0.15 15 -0.14 16 -0.11 17 0.41 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.11 22 0.16 23 1.16 24 -0.15 25 -0.11 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 -0.62 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 8 acceptor 5 2 10 14 16 21 rings 5 3 12 20 24 25 rings 6 8 15 17 18 19 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005A785400000001 > <PUBCHEM_MMFF94_ENERGY> 54.8051 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10692045 39 15625672600613057878 12422481 6 18058452014960328079 12553582 1 18343020008453935692 12597179 24 17829034434775558141 12633257 1 17489580195196498120 12788726 201 18270697418907369744 12839892 36 18272658956705298711 13140716 1 18200306766111376926 13551218 46 18271524204469821870 13862211 1 18341332275474883991 14178342 30 17915204359408797185 15840311 113 11311239619885981171 17349148 13 18269007517370221519 17959699 21 11095881562090607154 1813 80 18113903728287010268 19319366 153 17755601660549171468 20028762 73 17774727588479658087 20197701 30 17275111613477938719 20261772 1 18343584053122623182 20715895 44 11382738579979817675 21033648 29 17275115994065096609 21304304 249 18335427898081719259 21637258 2 17530959202573610576 22182313 1 18057331586947043381 23559900 14 17386570309929518957 2838139 119 12391517434041298043 3004659 81 17095524006688294064 34797466 226 15358270419455219221 392239 28 16988849410405678851 4072396 5 18342749516003661773 4340502 62 15482676788235416119 465052 167 18115321089037955067 484985 159 16591379062004450506 56633871 153 18342454820374588830 59755656 520 13182732646152408724 6034566 193 11743262012723903299 7970288 3 17822286843300053954 > <PUBCHEM_SHAPE_MULTIPOLES> 493.37 11.89 2.5 1.91 1.61 0.58 -0.33 -5.83 6.58 0.04 -0.29 0.05 -0.63 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1037.455 > <PUBCHEM_SHAPE_VOLUME> 281.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060325: 5-(Trifluoromethyl)-2-pyridyl 3-(2-thienyl)-2-(3-thienyl)prop-2-enethioate
