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Showing structure for CHEM060617: 1-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
2746196 -OEChem-09192612113D 37 39 0 0 0 0 0 0 0999 V2000 5.8012 -2.0215 -0.8732 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 3.4344 1.3061 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 -3.7454 0.5214 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -2.0657 1.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -2.5208 2.1902 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 0.2622 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 0.6808 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 1.7307 -0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 2.1001 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 2.9648 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 2.6179 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -0.1317 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 0.1841 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.5817 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.6735 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -1.1030 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -2.0017 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 0.7815 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 2.5225 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -2.4839 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 1.1240 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -0.4296 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.2573 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -1.2961 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -0.9527 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 2.2337 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 2.4267 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 2.8354 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 4.0228 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 0.8829 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -1.4895 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -3.0360 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.6572 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 2.0652 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -0.7212 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 0.5395 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -2.2363 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746196 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 25 43 42 41 40 46 15 4 32 19 31 29 21 28 17 30 1 39 47 24 6 8 36 12 23 9 33 35 7 20 38 27 13 26 44 18 16 11 22 37 34 5 48 45 14 3 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 10 0.18 11 0.2 12 0.62 13 -0.04 14 -0.12 15 0.17 16 -0.15 17 -0.15 18 0.05 19 -0.11 2 -0.08 20 1.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.34 6 -0.57 7 -0.47 8 -0.57 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 6 acceptor 1 8 acceptor 5 2 8 11 15 19 rings 6 18 21 22 23 24 25 rings 6 7 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0029E75400000002 > <PUBCHEM_MMFF94_ENERGY> 42.216 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18261112994419398903 10764073 3 18121252898678273867 107951 10 17168998763919552825 1100329 8 17256809988634975386 11135609 12 17971196060643826912 11578080 2 9631199862996384485 12156800 1 12697677353017871691 12363563 72 18201440315434199244 12553582 1 18341626957112182244 12596599 1 17060071353788528836 12788726 201 18126002668192109120 128993 33 10665765820349910295 13402501 40 18412825789344590902 14251740 79 18195811769588349740 14251745 187 18340474660162167824 14251757 5 18336564745748936150 14363568 33 17472721581082020160 14659021 117 18340188753005859412 14931854 50 18193268603087475358 15163728 17 15866022471048324165 15322534 239 18049168761310361574 15415430 2 18335128826222647925 16752209 62 18189605064898752632 17357779 13 18340197596180134788 17974551 9 17689475923373927643 19930381 70 17838038670138744343 20775438 99 17335301280611374199 21285901 2 16744778951678519175 23559900 14 18270673183092512848 2818148 4 17682995380080154537 3027735 51 18267866073280772618 3411729 13 17403191296389405393 5282940 2 17613715920976102250 70251023 43 18054500572223779847 8809292 202 18411982434104272428 9709674 26 18411980291121183636 > <PUBCHEM_SHAPE_MULTIPOLES> 482.55 8.4 4.22 1.55 11.96 0.5 0.26 -3.98 -3.39 -2.02 1.34 -1.3 -0.7 1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.906 > <PUBCHEM_SHAPE_VOLUME> 272.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060617: 1-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
