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Showing structure for CHEM010754: Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
86787 -OEChem-10101914333D 46 46 0 1 0 0 0 0 0999 V2000 -4.0568 -1.7345 -0.2665 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 1.2069 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -2.5244 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -2.2202 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 0.8877 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2114 -0.1244 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 0.2442 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 -1.1806 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.1854 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 2.5023 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 1.2634 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 1.6123 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 0.3792 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 0.6650 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -0.5504 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -0.1900 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 -1.3924 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6806 -1.0295 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 1.8060 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.0375 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -0.0883 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 0.7953 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 0.2138 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -1.8470 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 -1.1959 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 3.1049 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 1.8353 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 3.2775 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 2.9059 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 0.5009 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 0.8281 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 2.3837 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 2.0300 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -0.4032 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -0.0237 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 1.0247 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 1.4794 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -1.3523 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -0.9317 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4256 0.1733 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 0.6278 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 -2.2051 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -1.7688 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 -0.6773 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 -0.2419 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 -1.9038 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 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 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86787 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 10 23 25 17 4 24 30 29 43 20 3 41 48 31 22 5 2 7 12 42 44 40 6 16 32 47 15 14 27 9 37 35 11 13 28 21 19 26 34 39 8 33 18 45 46 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 1.09 2 -0.56 3 -0.65 4 -0.65 5 0.28 6 0.11 8 0.11 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0001530300000001 > <PUBCHEM_MMFF94_ENERGY> 11.8101 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.388 > <PUBCHEM_SHAPE_FINGERPRINT> 11036077 4 18131360717683042475 11315181 36 17346593075938678297 11524674 6 17418371380900645830 13167372 99 10159692496381680806 13288520 33 18334296444011828132 13740256 8 18412261731828131892 13911882 115 17917717851521344478 14123255 352 10592050141413573689 14251732 16 18411979174973232944 14251751 18 18413389847895517992 14598715 104 11603119313953636614 14729087 3 9151163243832612478 15183329 4 18113894962454347026 15537594 2 18187085027018137347 15716309 27 18411983546827771712 15880784 105 18272370914164267728 16079462 125 11891344166671617796 17780758 139 17988928846953831753 18927931 339 18335424551737147661 21054139 6 18040152890980100634 21403212 168 18270976644365320057 21623969 137 17418094287671466926 23402539 116 17530966856538044148 23466295 7 17606131812507650635 23559900 14 18338507650914007745 270888 7 9439142948043906391 2838139 119 7997963570973166930 328310 18 13623803895717782815 351380 3 18186523210867523144 397830 11 18059278964507036704 445580 37 9511171993829707514 543368 44 9151178649284236699 559249 180 18410573990311601285 636775 72 8862358926896418790 6431902 208 18334013891272574490 7495541 125 18272931640052843912 8863177 126 18342452660780875224 9953998 17 18201719518473735928 > <PUBCHEM_SHAPE_MULTIPOLES> 356.67 20.49 2.57 0.95 46.03 0.06 -0.19 13.63 -1.79 -3.07 0.44 -1.4 0.18 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 664.203 > <PUBCHEM_SHAPE_VOLUME> 223.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010754: Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
