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Showing structure for CHEM043223: 2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester
12502784 -OEChem-10101914583D 41 41 0 0 0 0 0 0 0999 V2000 -1.2255 -0.5753 -1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.4581 1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.4233 -0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 1.7333 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -1.5039 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.9112 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -0.2554 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -1.1048 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -0.7935 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.6746 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -0.8542 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -0.8116 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 1.2492 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -1.5295 -1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -1.3444 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -0.8853 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 3.1589 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -0.3732 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 3.5345 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -2.1845 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -1.8689 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -0.3004 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.1047 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -1.7360 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.2257 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -2.6112 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -1.3616 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -1.1302 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 -2.4131 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.1897 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -0.8025 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 -1.9810 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -0.5106 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 3.5321 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 3.5959 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -0.7249 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 0.7212 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -0.7083 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 4.6200 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.0882 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 3.1505 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12502784 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 22 86 3 45 70 61 64 11 84 36 80 47 97 44 75 82 6 94 20 31 33 93 54 17 26 4 30 40 55 49 16 68 90 12 81 42 78 76 74 39 85 14 41 53 21 79 51 18 27 71 77 15 65 19 83 37 7 60 56 8 91 88 23 13 32 43 63 48 96 72 10 34 95 69 57 62 59 67 25 92 87 5 73 89 38 35 52 46 9 66 50 2 28 24 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 12 0.66 13 0.66 16 0.28 17 0.28 2 -0.56 3 -0.43 4 -0.43 5 -0.57 6 -0.57 7 0.12 8 0.56 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 3 11 14 15 hydrophobe 6 1 2 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00BEC70000000001 > <PUBCHEM_MMFF94_ENERGY> 35.2963 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.486 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18338234864855908261 11315181 36 17531261565284595734 11578080 2 17488156301710696985 12138202 97 18052821338557356108 12186901 62 18200320901138859590 12553582 1 18410567405467892739 12788726 201 18336263436059228227 13134695 92 18265601255874718725 13538477 17 18045494210587206256 14617773 55 17970336027686107018 16752209 62 18339070489371696438 16945 1 18339348674197548275 17357779 13 18129929122756448101 1813 80 18130239227911190430 18186145 218 18263073465710346739 18222031 100 18201426021857293783 19784866 140 18334019376009114790 200 152 18186802470163620970 20339313 130 18341331209953703395 20871999 31 18341054012885661092 21029758 27 18340779224904095671 21041028 32 18337401517079144289 21501502 16 18043809780280055442 21524375 3 17614565835254402528 22112679 90 18199488656541163937 22182313 1 18130206204372199616 22620623 9 18129664093061781636 23402539 116 18412268328312147723 23419403 2 12995719998890863193 23557571 272 18202002097842129512 23559900 14 16588569934597747042 23566358 27 17689164825929329495 23598291 2 18058729255457805639 25147074 1 17824540777991715514 266924 1 17969781883059447962 2748010 2 18268124574561981901 4175511 71 18340486776602350917 6438718 38 18200025119858428097 68521 5 18409735032009920764 81228 2 18264477400135029601 > <PUBCHEM_SHAPE_MULTIPOLES> 355.8 7.4 2.88 1.36 3.83 4.34 -0.06 -4.57 -2.59 -2.19 -0.17 -0.04 -0.67 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.447 > <PUBCHEM_SHAPE_VOLUME> 208.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043223: 2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid diethyl ester
