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Showing structure for CHEM060623: 5-Methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-isoxazolecarboxamide
2812004 -OEChem-09192612203D 38 40 0 0 0 0 0 0 0999 V2000 -4.0599 0.8705 0.0634 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -0.9158 -0.9256 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -0.8657 1.2474 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -1.1948 -0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.8656 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -2.4519 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -2.3404 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -1.1553 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.3568 -0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -0.2959 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -1.2545 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -1.0194 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 1.1178 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 -0.4912 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -3.7683 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 1.8369 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.7723 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.1250 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.2104 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 3.1459 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -0.2889 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 3.8648 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.5827 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -0.0365 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 0.2935 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 -1.9974 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -4.5197 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -3.9373 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -3.8116 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 1.3462 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 1.2268 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 3.7708 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 3.6557 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 4.9343 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 1.5179 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 0.3846 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 1.2414 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.4868 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2812004 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.34 10 -0.05 11 -0.09 12 0.11 13 0.05 14 1.2 15 0.26 16 -0.15 17 -0.15 18 0.72 19 -0.15 2 -0.34 20 -0.15 21 0.2 22 -0.15 23 -0.15 24 -0.04 25 0.18 26 0.37 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.02 5 -0.57 6 0.31 7 -0.71 8 -0.49 9 -0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 4 9 21 23 24 rings 5 6 7 10 11 12 rings 6 13 16 17 19 20 22 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> 4 > <PUBCHEM_CONFORMER_ID> 002AE86400000001 > <PUBCHEM_MMFF94_ENERGY> 56.0339 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18051689946036097401 10162869 55 18342187670716614491 10165383 225 17401798240578040244 10670039 82 18263663813877049140 1100329 8 18266181815141364459 11595378 159 18114727279887034800 11680986 33 17978502363102989603 12011746 2 18410000053673490495 12173636 292 18194964046081584956 12236239 1 17458060469867500602 12553582 1 18336250336446054554 12788726 201 18260540104840861104 13140716 1 18266462203380631434 13402501 40 18272932730731391602 14142880 1 18199756851558266249 14347332 77 18267580217880817662 14790565 3 18411708655693528305 14910302 57 18129958792981320854 14955137 171 18265632020846896339 15131766 46 15122075543621784984 17357779 13 18340751702864608429 19591789 44 18410853269990253041 20510252 161 18340765940601858736 20600515 1 18270135602903844869 21029758 27 18261116313442811505 21285901 2 18273219672795464166 21304253 13 18343305885714433665 21330990 113 18338521829038284585 22907989 373 18191008028656000116 2297311 6 18411709785548748494 23402539 116 18343014501788780335 23557571 272 18413110550572806180 23559900 14 18270958072552036040 23845131 108 17546176203501723369 266924 87 18194392304245400983 283562 15 18339077086499264633 3178227 256 18264222451667922411 335352 9 18411697729849985271 350125 39 17977952280370758339 4409770 3 18261096449129273677 469060 322 18114475478185647000 5104073 3 18199180699550233890 59755656 215 18342743997045033374 81228 2 18266197078964283520 > <PUBCHEM_SHAPE_MULTIPOLES> 461 9.89 3.91 0.99 14.65 1.44 -0.06 -2.84 0.26 -2.93 -0.37 -0.42 0.59 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1015.167 > <PUBCHEM_SHAPE_VOLUME> 250.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060623: 5-Methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-isoxazolecarboxamide
