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Showing structure for CHEM044839: (2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate
10935078 -OEChem-10101915593D 44 44 0 1 0 0 0 0 0999 V2000 -2.2504 -0.9653 0.4688 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -0.2613 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.3206 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 3.0484 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.8698 1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.2138 0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 0.2376 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 0.7905 -0.9166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3448 0.2016 -1.0135 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0577 0.0431 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1820 1.9384 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 -1.4746 2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.5037 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 1.4834 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 0.6894 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 -0.4381 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -0.9522 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -0.7597 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -1.1007 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 1.0850 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 1.0168 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.8223 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 -0.6082 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 -1.9524 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -2.1876 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -3.0990 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -3.1415 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -2.3114 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 1.9957 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 2.2086 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.2324 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 -0.1181 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 1.5147 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 1.1099 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 -0.7648 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 0.2589 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 -1.3118 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.4496 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.8777 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -1.1212 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.7115 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -0.2116 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.8979 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -1.4530 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 11 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 38 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10935078 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 6 1 5 13 3 12 11 7 2 4 14 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.54 10 0.48 11 0.58 12 -0.08 13 -0.08 18 0.66 19 0.06 2 -0.58 3 -0.41 38 0.37 4 -0.57 5 -0.57 6 -0.65 7 -0.08 8 0.05 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 1 6 donor 4 6 8 10 11 rings 4 7 14 15 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00A6DB2600000008 > <PUBCHEM_MMFF94_ENERGY> 46.6972 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11759241 127 11384116353584562179 12011746 2 18114176411365308959 121448 382 10809349931657133828 12346177 29 18340477954528937791 12403260 363 18201719587509398589 124424 183 18408044009138642221 12507560 18 18260830358736161665 12553582 1 18336533950701665122 12592029 89 18272376360589240255 12633257 1 18341347659862998619 12760667 363 18198622125894647710 12788726 201 18190176781196981904 128620 24 8070029969171766786 12916754 54 18269555116978976343 13134695 92 18272089434950962248 13533116 47 18118968242027345275 13583140 156 18119820350294851481 14251764 38 14477245950758504626 15238133 3 18339659840568538997 15295992 7 18336558208840347377 16945 1 18058471900943251423 17349148 13 17560804350698612503 17492 89 18125157388284423311 17804303 29 17967818266634081955 1813 80 17895483535805425318 192875 21 17561083626831571785 20281475 54 17022897978081866450 20600515 1 18270694094792301188 20681677 155 16443066109957676849 21033648 29 16988550269695639042 21069387 34 17917700344796568597 21618674 57 18261114058553241969 23175994 123 18409173194627043940 23184049 59 17988921167404359860 23402539 116 18202277001392341909 23503958 8 17386298695696417659 23557571 272 12031521976978975347 23559900 14 17822856510450060453 312423 11 18193001632516132799 351380 180 18343863329682661721 474 4 12463570711700701858 474229 33 9151162152093702964 5104073 3 18200319956441474099 59755656 215 17822004282166056495 74978 22 18340488988273125013 > <PUBCHEM_SHAPE_MULTIPOLES> 380.77 9.44 2.17 1.57 7.62 0.74 0.06 -2.94 1.15 -0.3 0.31 -0.7 -0.47 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.657 > <PUBCHEM_SHAPE_VOLUME> 233.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044839: (2R,3R)-3-((R)-1-(tert-butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate
