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Showing structure for CHEM060165: N'-[(5-Methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-(2-thienyl)-1,2,4-oxadiazole-5-carbohydrazide
2814148 -OEChem-09192604053D 41 44 0 0 0 0 0 0 0999 V2000 5.5916 1.9507 -0.0567 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 2.4001 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 2.4611 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -2.1682 -0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -1.9691 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 1.0161 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 0.4309 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 0.3227 -0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 0.0648 -0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -1.8696 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 1.6019 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 0.5580 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -0.8543 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 2.7367 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 1.5523 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -1.5089 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -1.5712 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 4.1740 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -2.8805 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 -2.9429 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -3.5975 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 0.2395 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -0.5343 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.9421 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.9750 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -0.3170 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 0.6728 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 1.9491 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -0.9645 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -1.0770 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 4.3945 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 4.7661 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 4.5059 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -0.2795 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -3.3902 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -3.5012 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 -4.6653 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 1.1835 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 -1.3808 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8741 0.4596 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8502 2.8806 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 24 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2814148 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 35 37 45 21 28 31 39 40 34 19 43 10 7 27 41 11 20 3 29 1 15 25 17 53 26 13 32 14 33 6 52 51 48 49 24 16 23 5 44 47 50 30 8 9 46 42 38 4 22 18 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.08 10 -0.41 11 -0.09 12 0.23 13 0.05 14 -0.04 15 0.72 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 0.04 23 0.52 24 0.71 25 0.39 26 -0.15 27 -0.15 28 -0.11 29 0.15 3 -0.57 30 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.02 40 0.15 41 0.15 5 -0.57 6 -0.41 7 -0.43 8 -0.43 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 10 23 cation 5 1 22 26 27 28 rings 5 2 6 11 12 14 rings 5 4 9 10 23 25 rings 6 13 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 6 > <PUBCHEM_CONFORMER_ID> 002AF0C400000002 > <PUBCHEM_MMFF94_ENERGY> 46.8581 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.271 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410855426613299742 100830 39 18411138048271853776 10411042 1 18050567654018678887 10483366 6 18200292417755257359 10669705 176 18412833482749369652 10675989 125 17402612944408739193 10906281 52 17702392758391836121 11101153 10 18192432089751255300 11135609 187 18191296080219638645 11227688 84 17548409762620528975 11297010 23 16970253048291784053 12107183 9 17974560308975417210 12616971 3 16371016208438499382 12821665 9 18337673130505046844 13631057 29 18339921627314840427 14659021 117 18263359368724798731 14765038 42 18058745602319560545 14790565 3 17907863903527574985 14844126 61 18336269033024535955 14856354 85 18198064892110434670 15400415 2 18266177236215577388 15463212 79 18041556932641887235 1577012 14 18259987094270197148 16087824 20 18411135828575277423 17844677 252 18411705417498456094 17980427 23 17822299010915639934 18927931 339 18340210781598157079 20511986 3 17822565010871948793 21236236 1 18411136965370402406 21304303 282 13480504523763596407 23559900 14 18340198674064426065 2747138 104 18118412967027397650 4073 2 18260271845906171122 44249763 50 17774141509884136642 445580 37 18337401521605785308 5104073 3 18259981544718841970 5171179 24 17843951779147875609 5364581 5 18269263733186017672 550186 72 18337954605366317092 6431902 208 18264208174305086402 > <PUBCHEM_SHAPE_MULTIPOLES> 531.69 18.41 4.25 0.84 36.68 1.24 0.06 5.48 0.41 -7.45 0.11 -0.85 -0.43 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.366 > <PUBCHEM_SHAPE_VOLUME> 291.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060165: N'-[(5-Methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-(2-thienyl)-1,2,4-oxadiazole-5-carbohydrazide
