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Showing structure for CHEM016119: 5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone
9553856 -OEChem-10091911163D 39 41 0 1 0 0 0 0 0999 V2000 2.3771 -2.6731 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 2.9811 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -4.0585 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 0.6421 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 1.8157 -0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0510 2.5210 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 0.6278 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.7532 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -1.6606 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 1.7070 0.3259 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5239 -0.8229 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.2412 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6095 1.0241 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.1147 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -0.6561 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.5398 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 2.6283 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -2.9373 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.6760 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -0.4082 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 -1.0514 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -0.3419 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 0.6788 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -1.0379 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -1.1692 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 -1.3431 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 0.5430 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.7143 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 0.9280 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 0.6350 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -0.4360 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.2354 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 2.8306 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 3.0575 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 3.1491 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 2.9855 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 0.0264 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -1.9191 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 -0.5538 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 9553856 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 37 36 46 15 19 16 23 49 6 35 22 42 38 11 21 3 45 34 47 14 10 30 2 33 9 13 27 31 18 29 20 17 25 43 40 8 48 7 41 32 28 39 5 24 12 44 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.43 10 0.96 11 0.27 12 0.28 13 0.27 14 0.27 15 0.3 16 0.28 17 0.28 18 0.78 19 0.47 2 -0.56 20 0.05 21 -0.15 22 -0.15 23 0.22 3 -0.57 37 0.06 38 0.15 39 0.15 4 -0.28 5 -0.52 6 -0.52 7 -0.81 8 -0.3 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 acceptor 5 1 8 12 15 18 rings 5 4 20 21 22 23 rings 6 2 7 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0091C7C000000001 > <PUBCHEM_MMFF94_ENERGY> 49.5317 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.918 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 17988652878568098372 10937287 8 18338233877203685014 12390115 104 18266189489841863802 12633257 1 15864352505684402326 13103583 49 11026060340349209654 13878862 14 18044915919010818613 13955234 65 18115867408298531106 1420 369 9367356933161592396 14251764 75 18335145344524774948 14347332 77 9079110056272946163 14429114 114 18341608235181655297 14528608 73 18413666924503795471 14774955 27 18334007302697511127 14790565 3 18411982472606146657 14840074 17 17749393705907715252 14848178 5 8790888449700777641 14848178 96 18409164437362787592 14849402 71 18260828151576808002 15142526 21 18260546744691813899 15188451 53 11891330989274265777 15342168 16 18408321077568805535 1768 23 17487356858621993585 17810953 82 18335137592388101156 193927 3 11311788309956765462 19427546 62 18336264557410410195 19784866 34 18410571816298715154 20567600 9 18339651048807095452 21033648 144 18113609110288542983 21774942 28 17847064359670942672 23559900 14 18198617735831799307 245318 6 17823713042640377700 270888 7 18336827601863336644 2748736 6 18263917899119942460 2838139 119 18200307861745080436 312425 54 12468620725583668397 3472631 163 18272370862962029861 34797466 226 15553865776977931339 38570 142 18339095825362566462 394222 165 18261382352376217690 44062 13 10951507980524793803 474 4 18333167271366084842 5104073 3 18113333115748254531 543368 44 18341610451911592413 59682541 52 17489321776147610484 6034566 193 18189915277280334901 633830 44 18341890783820653134 7808743 9 18046906250132472300 7970288 3 9583254828742314780 960060 61 13326855564999877656 > <PUBCHEM_SHAPE_MULTIPOLES> 418.19 14.82 3.84 1.12 11.88 1.41 -0.16 -16.19 -1.49 -2.69 0.47 -0.66 -0.44 -1.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.859 > <PUBCHEM_SHAPE_VOLUME> 233.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016119: 5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone
