Version2.1 2020-12-14T12:07:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc2cc(n1ncc(=O)[nH]c1=O)cc(Cl)c2Oc4ccc(O)c(S(=O)(=O)N3CCOCC3)c4 206603 CHEMBL124145 RHF 6-31G(d) (6D,7F) Cc2cc(n1ncc(=O)[nH]c1=O)cc(Cl)c2Oc4ccc(O)c(S(=O)(=O)N3CCOCC3)c4 C01[X(C20H19Cl1N4O7S1)] 150 C1 541 O=c1cnn(c(=O)[nH]1)c1cc(C)c(c(c1)Cl)Oc1ccc(c(c1)S(=O)(=O)N1CCOCC1)O O=c1cnn(c(=O)[nH]1)c1cc(C)c(c(c1)Cl)Oc1ccc(c(c1)S(=O)(=O)N1CCOCC1)O Cc1cc(cc(Cl)c1Oc2ccc(O)c(c2)[S](=O)(=O)N3CCOCC3)N4N=CC(=O)NC4=O InChIKey=HMWYFBZWNFUGKI-UHFFFAOYSA-N InChI=1S/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28) InChI=1/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28)/f/h23H Cc2cc(n1ncc(=O)[nH]c1=O)cc(Cl)c2Oc4ccc(O)c(S(=O)(=O)N3CCOCC3)c4 C01[X(C20H19Cl1N4O7S1)] 150 C01 541 O=c1cnn(c(=O)[nH]1)c1cc(C)c(c(c1)Cl)Oc1ccc(c(c1)S(=O)(=O)N1CCOCC1)O O=c1cnn(c(=O)[nH]1)[C]1[CH][C]([C]([C]([CH]1)Cl)O[C]1[CH][CH][C]([C]([CH]1)[S@@]([O])(=O)N1CCOCC1)O)C C[C]1[CH][C]([CH][C](Cl)[C]1O[C]2[CH][CH][C](O)[C]([CH]2)[S]([O])(=O)N3CCOCC3)N4N=CC(=O)NC4=O InChIKey=HMWYFBZWNFUGKI-UHFFFAOYSA-N InChI=1S/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28) InChI=1/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28)/f/h23H 3730.9585015294 -2367.1582171 1-A 25462.0057 128 413 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84059 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|2.185452|2.143874|1.882718|1.807564|2.181822|2.109832|1.410693|1.312487|2.162626|1.841789|0.035757|1.485239|2.668700|1.938228|2.227665|19.317923|2.377464|4.931011|3.348508|3.332568|3.968876|5.309530|10.964618|5.394894|48.955947|13.724361|8.357534|12.420805|17.659606|8.888401|10.173648|5.045203|5.651392|4.033771|0.061935|0.066136|0.054624|0.048685|0.038085|0.051064|0.079283|0.101110|0.198629|0.299719|0.500000| |1.828472|1.845420|1.657917|1.632781|1.996576|1.911954|1.290478|1.220253|2.021388|1.725702|0.033839|1.385540|2.518330|1.777138|2.015349|18.226716|2.066235|4.175334|2.670406|2.637129|2.925219|3.418795|6.438801|3.505933|28.373508|6.942725|5.835028|7.714985|8.877198|17.615920|16.910906|5.887841|5.017755|3.025895|0.051912|0.053697|0.046175|0.042780|0.034673|0.047891|0.065647|0.076690|0.104326|0.217364|0.209981|0.500000| |1.846725|1.824048|1.626145|1.578959|1.928242|1.848786|1.248314|1.179850|1.956016|1.667159|0.032700|1.337803|2.431686|1.697462|1.927367|17.021859|2.017693|4.130667|2.624349|2.511411|2.754919|3.314561|6.182920|3.599303|32.964129|8.089306|6.951158|9.571612|8.879322|17.518391|16.543813|7.317908|5.876529|3.089652|0.053191|0.054254|0.046722|0.042229|0.033580|0.045316|0.061919|0.070897|0.105509|0.173973|0.218084|0.300044|0.500000| |2.042127|2.064792|1.825259|1.792245|2.160473|2.015920|1.352032|1.294198|2.130581|1.867619|0.036864|1.521716|2.832556|1.972524|2.288730|21.183785|2.360534|4.939834|2.941683|2.619473|2.626171|2.958556|4.903410|3.467443|28.397765|5.844201|6.974432|7.714715|5.017056|5.888345|16.909742|17.616143|8.877254|3.439431|0.060399|0.057943|0.051023|0.046651|0.035793|0.052841|0.065218|0.065474|0.078778|0.130425|0.110361|0.132260|0.148259|0.500000| |1.970738|1.942723|1.715465|1.660506|2.012563|1.903499|1.280889|1.218572|2.013587|1.740212|0.034251|1.407049|2.588736|1.792766|2.058981|18.316942|2.168583|4.529541|2.770150|2.502536|2.593764|3.039456|5.222973|3.574847|32.996109|7.000349|8.061909|9.574828|5.878474|7.318750|16.541266|17.518760|8.878146|3.335711|0.058217|0.056778|0.049572|0.044351|0.034182|0.047669|0.061709|0.064965|0.087220|0.134045|0.132738|0.148249|0.219858|0.300047|0.500000| |2.604034|2.532638|2.153384|2.043545|2.412511|2.259562|1.496507|1.410589|2.304773|2.026320|0.039568|1.665757|3.072026|2.214367|2.637138|23.161249|2.889533|6.449226|3.972585|3.299549|3.287585|3.918299|6.151218|5.261580|49.165273|8.405334|13.947746|12.434479|5.654409|5.044309|10.168377|8.877245|17.659091|5.295068|0.079150|0.075076|0.063686|0.054955|0.039666|0.057523|0.078579|0.078264|0.101448|0.141201|0.127299|0.110356|0.132662|0.209665|0.217746|0.500000| 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