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Showing structure for CHEM012753: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-
93006 -OEChem-10101915423D 76 79 0 1 0 0 0 0 0999 V2000 4.1811 -0.8802 1.5427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 1.5405 0.3545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 0.2653 -2.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 -0.3475 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 3.1030 -2.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -3.0826 -3.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 0.2367 0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6696 -0.4822 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 1.4707 -0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 -1.5845 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 1.8412 0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -1.4772 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 0.4212 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.0578 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 1.9642 -0.8369 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4566 -2.1000 -0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5460 -0.8951 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 0.6100 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 -1.2679 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7003 0.8851 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.3549 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 0.8498 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 1.6604 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -1.4278 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 0.7265 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 -0.8767 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 1.3476 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -0.9825 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 0.1083 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 0.3875 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 2.1237 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -1.8901 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 -1.6410 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0588 1.4156 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5850 -2.3864 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5013 1.9657 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 2.8824 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5934 -2.9348 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -0.4882 3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0919 0.0395 3.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 -2.7595 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8595 2.4963 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1223 -3.1321 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 2.7713 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9973 3.5380 -2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -3.6013 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 2.5543 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -2.7614 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.3103 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 1.9216 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.2855 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -2.1707 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 0.7406 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -1.0334 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 3.0882 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -2.9596 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9401 -1.4221 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9408 1.2729 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 -2.6912 3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6842 2.1945 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5969 0.5448 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 -0.4929 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5307 -0.9127 4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4404 -0.9954 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 0.0644 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3641 0.3935 4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2905 -3.3412 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3119 3.1246 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7360 -4.0029 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7046 3.6127 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2913 4.0731 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 4.2578 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7476 2.7864 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1880 -4.2024 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8674 -4.2623 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -2.8495 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 37 2 0 0 0 0 6 38 2 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 15 47 1 0 0 0 0 16 26 1 0 0 0 0 16 38 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 33 2 0 0 0 0 18 20 1 0 0 0 0 18 34 2 0 0 0 0 19 35 2 0 0 0 0 19 39 1 0 0 0 0 20 36 2 0 0 0 0 20 40 1 0 0 0 0 21 29 1 0 0 0 0 21 49 1 0 0 0 0 22 30 1 0 0 0 0 22 50 1 0 0 0 0 23 31 2 0 0 0 0 23 51 1 0 0 0 0 24 32 2 0 0 0 0 24 52 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 41 1 0 0 0 0 33 57 1 0 0 0 0 34 42 1 0 0 0 0 34 58 1 0 0 0 0 35 43 1 0 0 0 0 35 59 1 0 0 0 0 36 44 1 0 0 0 0 36 60 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 44 2 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 44 70 1 0 0 0 0 45 71 1 0 0 0 0 45 72 1 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93006 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 225 176 233 207 155 184 214 96 180 200 232 97 190 154 215 151 197 136 183 201 236 35 164 135 65 242 15 156 209 238 38 66 206 77 227 115 222 32 78 45 31 144 3 93 166 226 109 181 223 101 124 20 175 102 41 239 8 139 182 169 220 241 87 216 40 79 163 202 80 162 67 235 5 173 25 240 10 219 224 212 230 112 128 83 148 196 160 178 121 113 153 37 120 171 172 111 127 23 84 14 99 152 107 39 51 243 57 123 27 211 245 168 228 231 64 104 150 204 76 161 193 205 132 149 221 143 234 89 198 90 44 145 174 60 63 138 141 72 244 192 229 114 58 129 91 217 116 28 142 61 94 119 126 88 213 43 130 21 199 125 75 56 237 73 188 157 92 246 165 218 33 62 170 50 36 59 133 203 98 134 82 247 122 179 191 95 140 158 187 18 103 131 195 48 117 34 68 9 210 177 189 19 106 167 110 137 30 100 42 108 54 81 12 85 17 26 29 4 7 53 118 105 159 13 208 6 22 11 186 194 86 16 46 71 52 185 49 147 146 70 74 24 47 55 69 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 60 1 -0.18 10 -0.25 11 -0.18 12 -0.18 15 0.37 16 0.37 17 0.12 18 0.12 19 -0.14 2 -0.18 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.57 27 0.18 28 0.18 29 0.18 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.45 38 0.45 39 0.14 4 -0.57 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.06 46 0.06 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.55 9 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 15 anion 1 16 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 13 21 23 27 29 31 rings 6 14 22 24 28 30 32 rings 6 17 19 33 35 41 43 rings 6 18 20 34 36 42 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 78 > <PUBCHEM_CONFORMER_ID> 00016B4E00000001 > <PUBCHEM_MMFF94_ENERGY> 131.1892 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.897 > <PUBCHEM_SHAPE_FINGERPRINT> 11146346 171 15936413308221267250 11146346 178 18267866082577680446 11181472 205 18411427197638009509 12089408 11 18412262860797460153 12120059 9 16056879126095632751 15065858 18 15697996327545221254 15554971 5 18341046419230533407 1577012 14 18410008867020273801 15840311 113 17603876619717430012 20105231 36 16732986427065556163 21781055 127 18272657813626410883 3418910 222 12324235049005139662 397638 5 16702304546323093041 44389302 135 18201432529487666826 54583773 228 9439396926386482033 6126387 218 17489584550335716227 > <PUBCHEM_SHAPE_MULTIPOLES> 897.03 45.99 3.88 2.68 3.57 0.32 0.05 4.82 -9.34 1.52 2.71 -0.92 0.43 -12.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1914.584 > <PUBCHEM_SHAPE_VOLUME> 498.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012753: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-
