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Showing structure for CHEM060615: N1-[3-(Methylthio)phenyl]-2-(3,5-dimethyl-4-phenoxy-1H-pyrazol-1-yl)acetamide
2746418 -OEChem-09192612083D 47 49 0 0 0 0 0 0 0999 V2000 8.0519 -1.0661 -0.5188 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.8611 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 1.2123 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.4677 0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.2691 1.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -0.5824 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -0.0993 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 0.3833 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -1.0406 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.2546 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.2350 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 0.0120 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 0.6226 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 0.0447 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 0.2989 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -0.7189 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 1.4361 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -1.0757 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 1.1297 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -0.0910 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 2.0639 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.3004 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4727 -1.6410 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 0.5644 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5775 -0.8210 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0095 -2.0764 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -1.6441 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -1.7061 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 0.2222 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -1.2897 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 0.2581 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -0.1507 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 1.5696 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 0.7429 3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -1.5991 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -1.8033 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 2.0949 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -1.7293 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 2.2081 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 3.1474 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 1.8076 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5954 -2.7195 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2808 1.2030 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5600 -1.2610 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 -2.6644 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -1.4371 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 -2.7634 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746418 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 131 132 119 94 159 109 123 98 137 172 55 90 155 181 150 108 102 157 116 46 87 134 39 114 175 158 21 130 186 112 24 167 92 85 169 2 47 64 45 140 63 160 115 106 110 5 185 66 79 56 133 17 178 125 146 86 36 184 95 33 76 143 54 37 152 74 68 144 128 153 73 83 117 120 141 35 51 75 122 8 126 61 65 41 156 182 19 58 142 28 11 180 161 12 176 69 89 50 135 168 72 23 124 81 91 105 52 29 100 129 148 43 183 60 59 163 4 22 7 121 107 177 99 171 18 162 15 20 139 165 70 136 62 71 34 179 166 149 3 80 49 104 103 10 48 67 174 6 32 42 82 147 88 14 77 113 44 96 40 25 138 151 145 9 101 16 38 173 111 154 97 170 164 57 13 127 78 93 118 84 30 26 53 27 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.33 10 0.11 11 0.18 12 0.57 13 0.18 14 0.12 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.23 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.55 7 -0.33 8 0.06 9 0.32 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 5 4 5 7 8 10 rings 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0029E83200000001 > <PUBCHEM_MMFF94_ENERGY> 69.7039 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12251902598708267185 10066227 49 18129947776264164542 102385 1 15361316942526270231 10299344 5 18411981368662070415 11315181 36 17988928885344416369 11408170 108 17202488802525164238 11719270 70 17988924462203958590 12166972 35 18343021133229406553 12236239 1 18131634490860380917 12592606 108 18411419472067964754 13073987 5 16056608595228536366 13533116 47 14548751568848195924 13914758 101 18335984194439338960 14118638 360 16343433812694499542 14251764 18 17022899047217226904 14251764 46 16988563502874784910 14856354 85 16702023119572191405 14933364 13 18411136948206325277 15131766 46 18050846925613954812 15183329 4 18411419496745414488 15301273 46 16443349767363394730 15461852 350 18113908190320433846 15510794 2 17240205444027752426 1577012 14 17845949471917555800 15849732 13 18272089417644018908 18335252 98 18343588460461104775 21033648 29 17822288059239982704 21095086 128 18410571803904534311 21150785 3 18342459261501913768 21267235 1 16845577525677125040 21315759 40 18413110563241222166 21315763 28 18409728456705127940 21792934 111 16343697725185908131 21792961 116 17918274230522721529 220451 1 12107789635953173464 22224240 67 17240762903926337674 23035841 295 17275385426095680575 23198884 109 18334012791950545457 232437 2 18410292524236379943 23559900 14 18263077885336981633 23569917 315 18060427902339822518 249057 25 18059588991814810640 335352 9 14779551210033624751 4073 2 18041564753440229866 4098825 35 18335136440877825925 4325135 7 18411699902918775191 4339292 15 17417235650832079783 5283156 175 17418377974012963558 5758199 1 17530683204307865457 58902169 19 18341327881027151612 59755656 215 16660360351604787138 59755656 520 18114175363008894095 9663363 56 15626500580550769137 > <PUBCHEM_SHAPE_MULTIPOLES> 512.24 25.48 1.58 1.29 12.87 0.02 0.42 -5.21 -1.51 1.9 0.06 -0.95 0.02 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1082.861 > <PUBCHEM_SHAPE_VOLUME> 290.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060615: N1-[3-(Methylthio)phenyl]-2-(3,5-dimethyl-4-phenoxy-1H-pyrazol-1-yl)acetamide
