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Showing structure for CHEM043110: Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-
102295954 -OEChem-10101914543D 46 47 0 1 0 0 0 0 0999 V2000 -2.5255 -2.3140 1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 2.1487 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 2.5437 -0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 3.9298 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -4.1069 -0.3146 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0981 -3.8123 0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 0.4096 0.3918 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 1.2987 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 1.1237 1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -3.3586 0.2135 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6126 2.1774 0.7867 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3267 -0.3287 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 1.7483 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -1.6761 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 3.6113 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.2768 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 0.3045 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 0.8040 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -2.3904 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -1.1022 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -1.9543 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 -0.4099 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -1.7573 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -0.0479 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 4.6514 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -1.4270 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -2.9426 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 2.6000 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 2.0483 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.1132 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 1.3417 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -3.4402 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -1.4876 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 0.0818 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 0.2890 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -2.3134 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 4.4594 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 5.6458 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 4.6206 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -2.0613 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -3.3851 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -2.2129 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -3.7391 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 2.3566 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 2.2368 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 3.6923 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 14 19 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 102295954 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 49 191 30 150 60 24 62 114 184 173 120 131 181 134 77 23 99 33 149 109 199 93 118 158 90 183 63 71 89 112 142 196 5 74 192 167 204 152 174 135 143 121 95 78 27 106 151 36 56 61 86 139 68 166 79 42 146 128 188 6 88 44 65 127 187 7 154 83 17 3 111 116 162 4 73 193 43 201 189 92 200 169 75 98 175 195 129 52 103 32 205 67 100 20 51 81 37 163 141 122 29 179 72 178 35 59 190 54 172 157 47 108 38 208 46 102 11 137 155 147 119 41 48 130 26 87 164 40 197 117 207 160 82 58 66 159 185 170 148 57 101 110 69 16 105 144 133 165 45 198 22 177 180 76 91 50 94 34 9 85 107 25 186 10 97 126 124 136 115 55 194 182 145 168 104 203 28 15 12 132 96 14 113 123 161 156 53 125 138 31 153 80 70 8 140 39 171 19 21 1 176 64 206 84 202 13 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.36 10 0.91 11 0.37 12 0.12 13 0.57 14 0.08 15 0.45 16 0.18 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 -0.15 27 0.28 28 0.28 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 5 -0.52 6 -0.52 7 -0.55 8 -0.25 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 12 14 17 19 22 23 rings 6 16 18 20 21 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 34 > <PUBCHEM_CONFORMER_ID> 0618E99200000002 > <PUBCHEM_MMFF94_ENERGY> 97.51 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.906 > <PUBCHEM_SHAPE_FINGERPRINT> 10940486 97 17760941641107142636 12553582 1 18410298029487382209 12788726 201 18267018367169336443 13631057 29 18342740668318193418 13692114 37 16831763532068778648 138480 1 14665552280828356825 13911987 19 18046364182147053500 14363568 33 18049740799255702291 14866123 147 17838616661415308433 14931854 50 18335139747960972575 15210252 30 18114744948886715556 17492 89 18339923684788778646 17909252 39 18342738499106813594 19319366 153 18266737060018441782 20775438 99 17831816297371937780 23558518 356 18194690258900869432 23559900 14 18120364622000245101 3004659 81 18259978271452484970 314194 84 18340490079421632497 46194498 28 17678172913775982397 463206 1 18339642355714595719 5309563 4 18342738559189019159 5912855 24 18270979963241253769 6433294 58 18338233881060289287 6669772 16 17479740858840173940 > <PUBCHEM_SHAPE_MULTIPOLES> 521.09 10.95 5.86 1.1 5.95 1.61 0.04 -6.57 4.99 -3.31 -1.55 0.02 0.41 -0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1102.676 > <PUBCHEM_SHAPE_VOLUME> 291.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043110: Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-
