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Showing structure for CHEM044772: N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide
13643261 -OEChem-10101915583D 57 59 0 0 0 0 0 0 0999 V2000 -3.2926 -3.4877 0.6267 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 3.3657 0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 -3.1000 -0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 3.1957 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 2.6897 -0.8668 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1838 2.7823 -1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.1565 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 1.3686 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.2053 1.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -1.6168 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -3.1915 0.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 2.1533 -0.7858 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9012 1.1533 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -1.2014 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.4147 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 2.0955 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -2.1013 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 0.5972 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -1.6822 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 0.3414 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -0.9252 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -1.9379 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -1.1526 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.9133 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 2.6854 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -1.9158 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 4.2816 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 -3.9646 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 0.1928 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 0.7800 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4232 -1.2804 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 0.0790 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 3.4857 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 1.0798 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 1.5661 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -0.7573 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -1.7702 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 1.6907 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 2.2212 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -1.5066 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -2.5864 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 1.5655 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.5101 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -2.9281 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 1.1127 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 5.2348 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 4.4465 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 3.9148 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -3.4013 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -4.7062 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -4.4881 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 0.7173 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3596 -1.7899 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3335 0.5863 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 3.1496 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 4.5395 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 3.3828 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 25 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 26 2 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 2 5 -1 12 1 M END > <PUBCHEM_COMPOUND_CID> 13643261 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 39 31 23 16 2 7 35 27 25 13 37 17 8 14 34 21 22 20 28 38 10 12 33 26 24 32 19 36 6 29 5 11 15 18 30 3 9 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 0.18 10 -0.13 11 -0.51 12 0.91 13 0.37 14 0.37 15 0.1 16 0.28 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 0.12 21 0.18 22 -0.15 24 0.17 25 0.57 26 0.29 27 0.28 28 0.28 29 -0.15 3 -0.56 30 0.13 31 -0.15 32 -0.15 33 0.06 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.52 52 0.15 53 0.15 54 0.15 6 -0.52 7 -0.84 8 -0.55 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 donor 5 1 11 23 24 26 rings 6 15 18 19 20 21 22 rings 6 23 26 29 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00D02DFD00000004 > <PUBCHEM_MMFF94_ENERGY> 114.1377 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.079 > <PUBCHEM_SHAPE_FINGERPRINT> 10835480 77 18340483469113711680 10864689 126 18118678821034206597 12645989 146 18341332284202586127 12857493 111 18128540362852076772 14415360 78 18044354064913153997 14790565 3 18117840130017257144 14931854 50 18261943060851802749 15081414 286 18338524156836706136 15082195 135 18188224194838995924 15183329 4 18335984173033502915 20721686 56 18189333636599458355 21033648 29 17916851530568557755 21279426 13 18408319960586924260 21703447 108 18410289217011238186 23559900 14 18342452642862320024 24771293 8 18051685844189920832 24771750 20 17322969200927295604 3004659 81 18259987059377974954 350125 39 18334574664494675969 4073 2 17969503895232509970 4144715 1 18334864964817401107 484989 97 18409732829340505376 59755656 215 18264490585743118246 70251023 43 18340495478639220314 > <PUBCHEM_SHAPE_MULTIPOLES> 623.74 18.64 5.43 1.08 0.48 2 -0.17 -3.15 -3.81 5.33 -0.67 1.12 -0.37 5.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1307.216 > <PUBCHEM_SHAPE_VOLUME> 355.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044772: N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide
