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Showing structure for CHEM060118: N-{3-[3-(Acetylamino)phenoxy]propyl}-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide
2810835 -OEChem-09192603143D 52 54 0 0 0 0 0 0 0999 V2000 -0.4956 -1.4763 -2.6455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -1.8550 2.0558 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 2.7845 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -0.8349 -1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 1.6815 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -0.9248 1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.1385 1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -1.6696 -1.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -0.6857 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 3.3905 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 1.9918 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 0.1029 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 3.3870 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -1.0889 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 1.0442 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.2169 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -1.6912 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 2.1449 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 1.2017 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -1.9117 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -2.0581 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 1.0550 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 0.4046 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 2.5843 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -2.4992 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -2.6457 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 0.8440 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 1.9339 -2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -2.8662 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -1.2654 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -2.4333 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 3.8846 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 3.9764 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 1.5035 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 2.0591 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 2.8538 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 4.4205 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 0.6470 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 1.1141 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 1.0572 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 2.2201 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 0.7672 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 3.4456 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -2.6760 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -2.9304 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 0.3473 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 2.2796 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -3.3214 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -1.1056 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 -2.1103 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -3.2213 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 -2.8300 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 30 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 0 0 0 0 8 14 2 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2810835 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 31 24 72 60 86 13 79 78 17 20 2 93 88 42 57 80 71 58 61 35 30 39 70 85 33 74 81 82 8 1 75 63 36 96 37 52 54 53 77 47 84 5 59 92 97 87 51 18 66 64 45 22 19 28 25 43 50 44 46 3 29 27 23 32 49 56 65 89 7 83 15 73 40 21 34 62 68 94 55 91 90 69 67 9 41 14 26 16 11 12 6 95 76 48 10 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 11 0.3 12 -0.09 13 0.28 14 0.23 15 0.72 16 -0.04 17 0.05 18 0.08 19 0.18 2 -0.19 20 0.18 21 0.19 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.57 31 0.06 38 0.37 4 -0.02 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 6 -0.57 7 -0.73 8 -0.41 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 4 8 12 14 16 rings 6 17 20 21 25 26 29 rings 6 18 22 23 24 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 002AE3D300000004 > <PUBCHEM_MMFF94_ENERGY> 72.5021 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.673 > <PUBCHEM_SHAPE_FINGERPRINT> 11513181 2 17482831173481469814 11578080 2 13407378308530962492 11828532 37 17488159652270503423 12156800 1 17613950224553906360 12166972 35 18334286578503279750 12633257 1 18040153994243740382 12788726 201 18343033176855559980 14114207 22 17103114798574524360 15420108 30 17477206025028734640 17809404 112 18125712633329461200 192875 21 18411699872510995602 20764821 26 17978832018674920482 20775438 99 16908309264158287007 21315764 21 17895186753143479692 24893992 56 18260824862021944117 3298306 158 18408884045124218785 463206 1 18412266108035732025 474 4 18334013852644307399 57527585 103 18191897615441699107 > <PUBCHEM_SHAPE_MULTIPOLES> 594.14 9.87 4.2 2.37 2.4 1.22 -0.56 -1.42 -1.88 1.41 1.36 -0.02 0.2 -2.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1264.717 > <PUBCHEM_SHAPE_VOLUME> 331.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060118: N-{3-[3-(Acetylamino)phenoxy]propyl}-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide
