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Showing structure for CHEM060418: N-[4-(Aminosulfonyl)phenyl]-5-(morpholinosulfonyl)-2-furamide
2809649 -OEChem-09192608543D 44 46 0 0 0 0 0 0 0999 V2000 4.0751 -0.3074 1.5679 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7090 0.8675 0.0440 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 2.5441 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -0.8966 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.2682 2.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -1.1488 1.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -2.3775 -1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8259 2.2619 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 0.4259 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.9369 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -0.6012 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2963 -0.1228 1.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 0.5182 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 1.7971 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 1.7640 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 2.9890 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -1.2142 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -2.2664 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -1.7483 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -2.6106 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -1.6201 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.2506 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 0.4347 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -0.9637 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 0.7968 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 -0.6182 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 1.1422 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 -0.0496 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -0.1010 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 1.2274 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 2.1543 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 1.4798 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6415 2.3800 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 3.6240 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 3.6041 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -2.7276 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -3.3909 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.0336 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -1.7899 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 1.3530 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 -1.1860 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 1.9614 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8932 -0.9186 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5697 0.3357 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 7 21 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 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 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2809649 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 75 84 83 13 46 97 67 76 32 11 79 44 34 82 45 26 93 90 29 99 28 37 70 20 33 17 16 43 88 94 23 91 51 69 68 92 71 66 80 86 15 63 78 2 95 38 87 19 14 12 53 25 81 62 57 5 6 64 77 89 31 85 100 47 61 98 74 4 41 54 22 58 48 30 52 42 8 21 56 50 49 10 7 35 65 27 3 40 73 55 24 36 72 9 59 18 96 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.5 10 -0.85 11 -0.55 12 -0.98 13 0.36 14 0.36 15 0.28 16 0.28 17 0.08 18 -0.15 19 0.05 2 1.45 20 -0.15 21 0.71 22 0.12 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.42 44 0.42 5 -0.65 6 -0.65 7 -0.57 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 4 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 3 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002ADF3100000001 > <PUBCHEM_MMFF94_ENERGY> 38.0448 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.938 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260270755174083067 10483366 6 18268449996746099550 10670039 82 17917723370185405216 10906281 52 18130801036210496931 11505856 67 16740894334247724966 11578080 2 16806183167253677408 11828532 37 16916500483834284726 12342043 65 15069725402500258074 125118 31 18337673002130924269 12596602 18 17603867810417012041 14251764 75 17972325272498339412 14347332 77 9367353626242860055 14840074 17 18261114109935068517 15001296 14 18265893734268147168 15183329 4 15554176912576989670 15238133 3 18343292691843328082 15274700 259 18117539753876466933 15342168 16 18411698802821728047 15352257 5 11671770603435683461 15961568 22 18260553311744665597 18335252 114 18411700976671233460 20567600 234 18333732425175455037 20567600 9 18272379667850733980 21033648 29 16950280672980954167 21033650 10 15051188791870657371 21304303 94 12247677175818383692 21315764 119 13398634939783546129 21344244 78 14057002736708549830 23559900 14 17559672837180726935 245318 6 17898305032666123420 3472631 163 18342463681060152852 38570 142 18187940529523286052 397830 11 17967827076139670139 4046055 25 16265489265945780022 444735 82 18270125592148026337 474 4 18409446999008669066 513532 50 16558750101225680372 58260988 587 16081377367446670794 59682541 52 16056608638167562924 6438161 24 9151170914143251173 > <PUBCHEM_SHAPE_MULTIPOLES> 507.32 19.1 2.79 1.56 24.22 0.33 -0.58 11.55 -0.14 -3.51 1.22 -1.77 0.1 -2.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1055.651 > <PUBCHEM_SHAPE_VOLUME> 288.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060418: N-[4-(Aminosulfonyl)phenyl]-5-(morpholinosulfonyl)-2-furamide
