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Showing structure for CHEM060364: N-2-(4-{[(2,6-Dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-furamide
1241577 -OEChem-09192607503D 44 46 0 0 0 0 0 0 0999 V2000 2.5686 -2.6675 -0.0354 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -3.9555 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -2.5863 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5895 -0.1829 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 2.8963 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 2.0612 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 0.7538 1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.5216 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.6902 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.2856 0.4581 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 2.5015 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -2.0857 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -2.5308 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.1756 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -1.1557 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -2.0657 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -0.7107 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -0.1255 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 0.6901 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 0.2212 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 0.4761 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 2.0121 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 1.5967 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 1.2770 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 1.1134 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8876 0.2156 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 4.2458 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.1075 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -3.2331 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 -0.8152 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -1.7337 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 -2.4194 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -0.0085 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -1.0670 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 0.3271 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 1.9073 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 1.5902 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -0.2192 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 4.3189 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.6821 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 4.8196 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 1.6230 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 0.3177 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 0.6826 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 23 2 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1241577 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 5 62 67 38 51 58 40 9 29 39 61 55 43 60 14 30 23 27 10 26 48 71 64 68 21 17 66 63 49 28 18 35 70 54 24 59 46 8 19 3 20 34 25 4 33 6 42 72 31 53 57 65 2 32 7 50 11 12 56 13 45 36 47 52 69 15 16 41 37 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.45 10 -0.62 11 -0.62 12 -0.01 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.51 19 -0.15 2 -0.65 20 0.71 21 0.05 22 0.39 23 0.7 24 -0.15 25 -0.15 26 -0.01 27 0.28 28 0.28 29 0.15 3 -0.65 30 0.15 31 0.42 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.36 6 -0.36 7 -0.57 8 -0.76 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 11 23 cation 5 4 21 24 25 26 rings 6 10 11 18 19 22 23 rings 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0012F1E900000001 > <PUBCHEM_MMFF94_ENERGY> 70.1109 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.765 > <PUBCHEM_SHAPE_FINGERPRINT> 10483366 6 18117587131417070556 10675989 125 18271531999783418801 10763959 59 18187369775308768149 10937287 8 17975988874678787733 1200032 147 17823716333107481052 12166972 35 17916024542910494715 12403259 118 18190458444899058819 12422481 6 18115288030010299241 12633257 1 17313377980561560298 13150687 139 13182453465305127464 13583140 156 17968678063474284459 13878862 14 18188758467094789351 13965767 371 18338778101373580434 14068700 675 17345200987286895114 14528608 73 18202565060437943911 15420108 30 18199168750804055294 1979834 28 18409167709943361269 20715895 44 18342173396979079441 21033648 29 18128526258268920848 21298829 104 18413394228636202657 21304303 282 17271984744100643638 21475661 188 18041286564033859245 22149856 69 18128836264998793747 23559900 14 18261686878331687443 245318 6 18191037879069162589 3044373 193 18040725762328918569 3472631 163 17632005455153564416 34797466 226 16702306754664211373 474 4 18335145331439003639 513532 50 17917438609568788692 58260988 393 17199650102701207174 60111433 81 17916294112365183273 67856867 119 18200593597376918963 9849439 229 18196652023815600160 > <PUBCHEM_SHAPE_MULTIPOLES> 524.94 13.83 4.06 1.82 29.52 0.59 -0.55 6.7 -3.64 -5.86 1.82 -2.27 1.14 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1119.659 > <PUBCHEM_SHAPE_VOLUME> 292.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060364: N-2-(4-{[(2,6-Dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-furamide
