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Showing structure for CHEM044659: 1-({[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL}OXY)ETHYL 2-METHYLPROPANOATE, 1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethyl 2-methylpropanoate
44814460 -OEChem-10101915553D 34 34 0 1 0 0 0 0 0999 V2000 1.7839 0.9009 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 0.2720 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.5894 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 1.5556 1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -1.7499 -1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.6783 1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -0.0431 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 0.0522 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -0.7042 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -1.8015 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 0.4663 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.1924 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -1.4288 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 1.5642 -0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3251 -0.0406 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -2.1326 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -1.3298 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 2.6092 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 0.7350 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -1.0171 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -0.4230 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -2.0893 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -2.6844 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -2.0218 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 1.8177 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.6048 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 -3.1566 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -2.1795 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 -0.7366 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 -0.8445 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -2.3230 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 2.6703 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 3.5959 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 2.3576 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 15 2 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44814460 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 34 19 18 61 81 6 80 51 196 189 78 63 95 142 5 27 13 98 161 122 93 134 77 52 15 131 101 39 103 181 36 74 9 183 187 50 112 127 17 197 111 21 165 69 66 79 113 168 57 198 156 148 96 43 164 65 152 88 68 40 182 31 82 163 42 143 186 185 2 146 126 199 138 32 76 140 86 23 174 125 26 172 202 147 200 16 38 97 35 123 170 119 153 22 64 90 191 20 7 139 160 47 171 37 167 155 175 203 120 114 157 144 159 73 192 136 110 33 141 54 67 108 62 109 41 75 169 151 137 145 14 12 91 128 107 201 71 150 30 124 92 104 59 55 133 188 193 100 116 135 60 11 48 94 205 89 149 25 130 132 10 58 179 53 121 83 173 28 158 166 195 106 102 115 29 180 129 85 117 194 184 190 118 56 44 87 99 177 72 49 4 8 84 204 46 3 162 154 45 176 24 178 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.19 10 0.06 11 0.57 12 0.57 13 0.06 14 0.56 15 0.66 19 0.87 2 -0.43 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 -0.57 8 -0.08 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 13 16 17 hydrophobe 5 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 3 > <PUBCHEM_CONFORMER_ID> 02ABD07C00000001 > <PUBCHEM_MMFF94_ENERGY> 29.7826 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 17844821299687845449 11405975 8 18268709420216402552 11543360 7 12973898051649041649 11552529 35 17704068512722331767 12346177 29 17968652705670649861 12363563 72 18114470036619779467 12553582 1 18187943793170948869 12596602 18 15482670212625219803 12892183 10 17346606265819816827 13296908 3 18337106765936502628 13544653 18 18271809059806957249 13583140 156 18060123328490208292 13911882 115 18272097106242321606 14123260 362 11167936961716491545 1420 369 18335144227986012043 14252887 29 18340492252247887970 14341114 328 16486980643163178915 14848178 96 9655582889554923987 15210252 30 10303808809254652618 15880784 105 18060137656353324011 16752209 62 17458618986945135401 17349148 13 16805323275476438498 1813 80 17895205423735463669 19141452 34 18340774758686649497 193927 3 18260841435678461387 19862831 5 16588019121857373969 20261772 1 18131348648055281798 20281475 54 18335711558721640101 20403669 9 18408887343363748607 20671657 53 17386007321025843989 212847 35 9943537301309765198 21673915 165 18059570351482640039 21864079 5 10591774142752312851 22943178 12 18341324479661043748 23402539 116 18114176428065058463 23402655 69 11674878888083228634 23557571 272 18337947904968830613 23559900 14 18336820910172375164 251288 83 18413105082905150378 26918003 58 18059289851499954488 2838139 119 12317729329984384418 316301 35 18262796247326184810 5104073 3 18412822465235265168 5352402 22 17917721192351947903 5924683 9 18201996630127189583 633830 44 8862950463286498705 9709674 26 18410014316584991374 > <PUBCHEM_SHAPE_MULTIPOLES> 344.94 10.93 2.38 1.27 1.17 0.4 0.03 -5.8 -1.88 1.55 0.3 -0.02 -0.28 1.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.622 > <PUBCHEM_SHAPE_VOLUME> 202.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044659: 1-({[(2,5-DIOXO-1-PYRROLIDINYL)OXY]CARBONYL}OXY)ETHYL 2-METHYLPROPANOATE, 1-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethyl 2-methylpropanoate
