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Showing structure for CHEM060799: 2-Bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 4-methylbenzenesulfonate
2799704 -OEChem-09192614173D 42 44 0 0 0 0 0 0 0999 V2000 -0.5722 -2.6790 -0.6174 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 0.0914 -1.5555 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -0.3670 1.3987 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.2157 1.0681 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 0.0601 -0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 2.5270 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -1.5529 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.9492 1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.5631 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 0.4234 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 -1.3142 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 -0.9635 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 1.5480 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.8300 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 1.4193 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 0.1657 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -0.9588 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -0.2581 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 0.9160 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -1.4650 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -0.3252 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 0.8823 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -1.4989 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4048 -0.3618 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 3.2446 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 1.6138 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -2.2075 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4064 -1.5118 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7364 -0.1816 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3809 -1.8380 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 2.5285 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -1.7115 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 1.8672 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -2.3884 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 1.8033 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -2.4457 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.5451 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 -1.1511 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 0.5837 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 4.0953 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 3.6215 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 2.6075 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2799704 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 6 19 15 10 4 7 22 23 14 5 24 13 17 8 3 9 12 2 21 18 16 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.11 10 -0.14 11 0.23 12 0.23 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.11 18 -0.01 19 -0.15 2 -0.46 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 0.28 3 -0.46 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 1.49 5 -0.27 6 -0.36 7 -0.65 8 -0.65 9 0.6 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 3 9 11 12 rings 6 10 13 14 15 16 17 rings 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 002AB85800000001 > <PUBCHEM_MMFF94_ENERGY> 65.6591 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.539 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18060144241207763712 10087517 78 12685082671283028679 10299344 5 17775852315084480758 10670039 82 18334575686227848908 11315181 36 15068342324678772591 11524674 6 15267340738865512631 11578080 2 16628817699503117234 12011746 2 18411412917229907143 12166972 35 18131068286060487865 12236239 1 17821729403567593886 12516196 113 18408319999537295185 13533116 47 17988640860617166528 13673619 4 18060137626710630552 13782708 43 17846494799050325846 13862211 1 18411976949547014983 14251764 18 17203609311039202192 14347332 77 18192707852727215726 14617045 38 18343588434459140398 14840074 17 18272366473436914215 14955137 171 18339648935857226777 15021287 119 14045447956575443577 15048467 5 15502371206205051263 15183329 4 17988923362048563742 15575132 122 18114178579954853492 15849732 13 18410292532055811423 16994733 274 14346066521351967717 17349148 13 18130502024871455421 17492 89 18120653522912334498 18222031 100 18337659880667880737 18335252 98 18040444295056452338 18681886 176 18411130377264766099 19319366 153 17967243200700063682 20028762 73 17988635350854679575 2026 5 17344923906568612654 20511986 3 11963388591511718993 21033648 29 18129924733764296825 21049683 271 17822297924447604749 21150785 3 17603867814654236015 21267235 1 18411143540812221893 21403212 168 10807940336011679397 221357 26 18341332215524702748 2297311 6 18343587313076835716 23522609 53 17702127895779200713 23559900 14 17988069127312628312 23576562 1 18043238236677032213 335352 9 18410852158490555093 4325135 7 14634869764246572578 437815 12 17561366188213293226 465052 167 17346597495459707796 5207 217 17603311461928596426 5385378 56 10663837272992646621 5486654 2 17749111101443905834 59755656 215 18409450267373500934 59755656 520 17775565360510599351 > <PUBCHEM_SHAPE_MULTIPOLES> 508.5 17.48 2.33 1.27 2.43 0.85 0.22 -5.21 -3.42 0.01 -0.52 -0.53 -0.02 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1029.128 > <PUBCHEM_SHAPE_VOLUME> 304.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060799: 2-Bromo-4-(1,3-dithiolan-2-yl)-6-methoxyphenyl 4-methylbenzenesulfonate
