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Showing structure for CHEM045616: tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate
44249256 -OEChem-10101916333D 46 47 0 1 0 0 0 0 0999 V2000 -0.2707 -0.5457 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -0.0777 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 0.7973 -0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -0.5028 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 1.6724 0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.0233 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -2.2628 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -1.6160 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 -3.0069 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -2.5638 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.6853 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3823 1.1920 0.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0100 1.7260 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.1250 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 2.1313 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 0.3620 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 0.1641 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 1.8731 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 -1.3343 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 0.7763 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 0.4284 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -2.8944 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 -2.0087 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.8717 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -2.1728 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -4.0907 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -2.7393 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 -2.0418 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -3.4137 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 0.5241 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 1.0746 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 1.9107 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 2.6740 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 2.1854 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 0.9666 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 2.0208 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 3.1731 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -1.8836 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -1.5186 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -1.8063 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 1.8594 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 0.6293 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 0.3403 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 1.4821 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -0.1667 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 0.1931 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 16 2 0 0 0 0 5 18 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 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 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44249256 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 102 53 70 124 8 82 131 15 132 35 25 69 129 74 114 40 66 24 29 108 33 115 50 103 63 94 23 104 16 11 128 43 56 76 32 96 73 5 130 88 93 57 133 91 87 62 113 122 45 126 68 13 83 38 98 118 34 78 18 14 89 21 86 10 107 134 80 19 9 2 41 120 12 127 30 28 95 123 79 116 6 72 65 117 47 60 3 51 17 67 105 27 64 4 36 37 110 111 121 61 84 119 54 99 55 75 90 26 52 81 48 101 39 106 58 42 49 92 109 100 97 77 7 46 44 125 112 85 59 71 22 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 11 0.28 12 0.28 14 0.06 15 0.2 16 0.66 17 0.28 18 0.36 2 -0.56 3 -0.43 4 -0.57 5 -0.56 6 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 4 17 19 20 21 hydrophobe 5 6 7 8 9 10 rings 6 1 2 6 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 02A330A800000001 > <PUBCHEM_MMFF94_ENERGY> 48.9851 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.567 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18335984177581125569 10616163 171 18409728478412306870 10912923 1 17821720676848260608 11315181 36 18187919647139208364 11405975 8 18411414046864815776 12616971 3 17240195531000730544 13140716 1 18337954600859969713 13533116 47 17774160068395559750 13583140 156 17632567293258977914 13914758 101 14548466756365137312 14790565 3 18122346778791969389 14866123 147 18335703862525705747 15042514 8 18335989739859088429 15131766 46 15721109256120231420 15295992 7 17775279491238883097 15537594 2 17749390334974974746 15849732 13 17822015281149891317 17844677 252 18270965769065020728 19141452 34 18409449172156314196 20281475 54 18113889473485525178 20645477 56 18412262817906108269 20681677 155 18408321073242150672 21033648 29 17560223826139891072 21236236 1 18342175588050586879 21424621 283 17917155970856985641 22182313 1 18058191495456076671 22224240 67 18341055121647080785 23402539 116 18201431459507449637 23419403 2 14474959091648819471 23503953 91 18335697252438914608 23557571 272 18272097131716317166 23558518 356 17898015873749871497 23559900 14 18272647931777125872 23598288 3 18268998763609700831 23622692 88 18113622274510952661 23728640 28 18410855486367782347 25147074 1 18042135416869935500 312423 11 17970073442202475924 3545911 37 18412546475290545308 4073 2 18333735741412706970 4214541 1 18410572899020772972 474229 33 18410014304617935277 5104073 3 18335975467704194912 5364581 5 18125985299640400320 5486654 36 17895760715292554752 559249 180 18336822009710227262 573450 72 18261661641340394962 5924683 9 18342169028939524887 59755656 520 18341331098532441189 633830 44 17458068158085703418 7226269 152 18130508544052335457 81228 2 18046891943649169889 90127 26 17632291311619662320 9709674 26 18342458110741069558 > <PUBCHEM_SHAPE_MULTIPOLES> 403.71 12.23 2.85 1.09 13.1 1.51 -0.23 -4 -1.83 -4.92 0.1 0.17 0.27 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.71 > <PUBCHEM_SHAPE_VOLUME> 233.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045616: tert-Butyl [(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]dec-7-yl]acetate
