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Showing structure for CHEM059956: 3-{4-[4-(2-Methoxyphenyl)piperidino]-3-nitrophenyl}-N'-[4-(trifluoromethyl)benzoyl]acrylohydrazide
5906084 -OEChem-09192600403D 68 71 0 0 0 0 0 0 0999 V2000 12.7873 0.2419 -0.9871 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6448 0.2936 1.1765 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2578 -1.5604 0.1082 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5902 -1.2646 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -3.3801 -0.7714 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9385 -1.9306 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.7293 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 2.1140 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 0.4291 0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -2.2311 -0.4887 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2582 0.5127 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 0.2461 0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 1.3073 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 0.7313 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 0.6918 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 0.9543 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 0.9078 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8251 1.1209 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 0.0684 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3826 -0.1563 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6502 2.2447 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.2332 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 1.0206 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7676 -0.3098 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0352 2.0910 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.5675 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5938 0.8138 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.6863 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -0.6077 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2455 -2.5303 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.9554 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -0.0718 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -0.5425 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 0.7653 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 1.1077 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5927 0.1302 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7701 1.1743 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 0.0498 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 0.8530 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7072 -0.2715 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 -0.2139 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1086 2.3857 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 -0.3376 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 1.2140 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 -0.3854 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 1.1352 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 0.4663 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 2.0254 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 1.9729 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 0.3694 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2321 3.2471 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 2.0359 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 -1.2688 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6786 2.9658 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -2.5704 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6724 0.6955 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 1.4608 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7949 -2.6644 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8754 -2.6939 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4641 -3.2973 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -2.0190 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 0.9968 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 1.4889 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 -0.6070 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 1.7330 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 -0.2530 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 1.1734 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0645 -0.8290 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 33 2 0 0 0 0 8 35 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 63 1 0 0 0 0 12 35 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 5906084 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 9 14 12 8 24 18 26 25 29 27 22 16 4 19 15 23 10 7 5 20 11 2 17 28 1 21 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.34 10 0.91 11 -0.43 12 -0.43 13 0.14 16 0.37 17 0.37 18 -0.14 19 0.1 2 -0.34 20 0.08 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.03 3 -0.34 30 0.28 31 -0.18 32 -0.14 33 0.62 34 0.09 35 0.54 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 1.16 5 -0.52 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.52 61 0.15 62 0.15 63 0.37 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.57 9 -0.84 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 6 18 20 21 24 25 27 rings 6 19 22 23 26 28 29 rings 6 34 36 37 38 39 40 rings 6 9 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 005A1EA400000003 > <PUBCHEM_MMFF94_ENERGY> 142.6641 > <PUBCHEM_FEATURE_SELFOVERLAP> 67.587 > <PUBCHEM_SHAPE_FINGERPRINT> 10580692 12 18409730630580747000 10883706 142 17167863062569987246 12013929 2 17676206866473311072 12013929 94 18342739651049773875 12144603 126 18260544524172772026 12522641 33 17167860859605505322 12664476 115 18113053835304854093 12741549 16 13984664750516306495 14251764 46 18410012135390328064 14344974 52 17561359608613695552 15061470 23 18335700529124577408 15065858 18 17489585689467173038 15219723 13 17313095312723704458 15247644 1 13326856630474385284 15890870 6 18410575084774050314 16728433 110 10591753287229965290 16992610 120 18411136939769423435 232437 2 18333449846096918960 24771293 8 18201166460505444713 3092352 35 18187081775691282515 3986486 107 16486976168308092187 4874694 18 17632581544029577902 5028188 123 17989483040307342853 5381727 24 18333732437797009058 59521270 166 18408038495323741941 67123 10 18334857217081072433 9663363 56 16774076272719456160 > <PUBCHEM_SHAPE_MULTIPOLES> 772.67 57.6 2.09 1 101.97 1.13 -0.02 -13.03 3.17 -4.65 0.43 0.66 -0.19 -1.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1670.227 > <PUBCHEM_SHAPE_VOLUME> 422.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059956: 3-{4-[4-(2-Methoxyphenyl)piperidino]-3-nitrophenyl}-N'-[4-(trifluoromethyl)benzoyl]acrylohydrazide
