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Showing structure for CHEM010580: 2-Propenoic acid, 2-hydroxy-3-phenoxypropyl ester
4443516 -OEChem-10091913093D 30 30 0 1 0 0 0 0 0999 V2000 1.6612 -0.8251 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -1.6558 -1.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -0.3144 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 1.6153 -0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -0.5875 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5902 0.1066 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 0.3698 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.3126 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.9741 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.0835 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 1.4961 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -0.5614 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 0.7284 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 0.4338 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3535 -0.4382 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 0.0547 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -1.0430 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 0.9621 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.4535 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 0.7491 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.2119 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.2468 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.5937 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -2.0885 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 2.4979 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -1.1594 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 1.1343 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 -1.4769 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4185 -0.5862 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8227 1.0884 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4443516 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 112 118 221 119 121 182 235 10 80 53 214 172 69 98 162 13 203 234 44 42 237 238 228 60 185 87 54 45 153 65 106 135 205 204 90 23 51 66 84 240 230 39 193 186 64 92 225 6 38 233 72 57 17 100 126 11 113 199 137 82 209 36 227 111 173 102 19 154 8 88 91 2 16 120 67 15 202 178 116 167 128 114 216 21 3 213 147 124 93 208 138 68 192 27 22 239 215 78 59 148 34 14 198 191 151 4 136 226 50 122 103 41 85 200 70 163 180 101 43 207 58 115 168 35 20 107 161 217 12 139 33 94 143 236 77 56 86 160 201 177 224 125 83 71 211 134 110 223 61 140 164 31 105 222 165 62 187 179 117 196 81 9 181 212 29 175 197 166 63 184 219 170 159 195 220 131 232 26 133 157 5 229 210 129 150 144 141 48 149 49 24 18 25 152 55 37 7 40 46 109 206 132 188 145 183 97 130 96 74 171 127 241 73 89 75 190 28 30 99 79 146 95 176 52 47 108 142 32 174 76 231 156 189 123 169 155 158 194 218 104 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.71 15 -0.14 16 -0.3 2 -0.68 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 4 -0.57 5 0.28 6 0.28 7 0.28 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0043CD7C00000001 > <PUBCHEM_MMFF94_ENERGY> 43.2266 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.45 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18334858329503956272 10688039 33 17748824103187336244 11724838 91 18337670926875249814 11858739 19 10953730106171852648 12107183 9 17612583424089053905 12596602 18 17967532367756979233 12670543 26 9871476400410763411 12714333 28 14620793799265631802 12730499 353 14908188568134172750 12916748 109 17846223236863252937 13167372 99 18341052913137111265 13533116 47 17894628115553573138 13668630 136 13045945698669345433 14123238 8 18413671318360834089 1420 363 17313107453783404747 14251732 16 18262802990065298691 14251752 14 9295021145855668579 14366163 111 13470687035857263622 14528608 73 12175617378040089512 15242439 84 9223227434481390663 15475509 35 15864609706487535144 17834072 33 18334575767367724403 17834076 25 16558752312543013467 18222031 100 13984665853737078183 19489759 90 16008744698261628285 20281389 69 18342173375799836944 20369508 70 11530485549535868054 20645477 56 17918273172879475215 21267235 1 18334295324032490746 212847 35 18201718462011734824 22079108 93 18040434425157984075 221357 26 11671785948609929538 2215653 11 8430314615505027969 23035841 295 9871751291287005309 23272321 79 18342739654421113981 23402539 116 17988915678488890173 23402655 69 11167942459169141748 23559900 14 9006763272669194023 2767999 5 17775282763982505977 2871803 45 10880001263492634340 314173 85 14201399365485390119 351380 180 18187365428437769697 351380 3 11963396249543980689 3545911 37 18272654549931215638 42 15 17676487229031977046 42788 4 18407759231179106609 4340502 62 17967255295127080195 465052 167 12396305845824515872 474229 33 18342459253460936799 5104073 3 18263350560126059370 5374978 207 18335137592324667704 542803 24 17275385408425168289 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 15.75 1.3 0.84 12.96 0.15 0.01 2.36 -4.78 -0.68 0.13 -0.2 -0.14 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 619.681 > <PUBCHEM_SHAPE_VOLUME> 177.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010580: 2-Propenoic acid, 2-hydroxy-3-phenoxypropyl ester
