Version2.1 2021-01-15T08:42:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSc1cccc(c1)NC(=O)Cn2c(=O)n3c4ccsc4c(=O)n(c3n2)Cc5ccco5 C65305528 RHF 6-31G(d) (6D,7F) CSc1cccc(c1)NC(=O)Cn2c(=O)n3c4ccsc4c(=O)n(c3n2)Cc5ccco5 C01[X(C21H23N5O4S2)] 159 C1 534 CSc1cccc(c1)NC(=O)Cn1nc2n(c1=O)c1ccsc1c(=O)n2Cc1ccco1 CSc1cccc(c1)NC(=O)Cn1nc2n(c1=O)c1ccsc1c(=O)n2Cc1ccco1 CSC1CCCC(C1)NC(=O)CN2N=C3N(Cc4occc4)C(=O)c5sccc5N3C2=O InChIKey=KCTUCYZMPYQHDH-UHFFFAOYSA-N InChI=1S/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27) InChI=1/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27)/f/h22H CSc1cccc(c1)NC(=O)Cn2c(=O)n3c4ccsc4c(=O)n(c3n2)Cc5ccco5 C01[X(C21H23N5O4S2)] 159 C01 534 CSc1cccc(c1)NC(=O)Cn1nc2n(c1=O)c1ccsc1c(=O)n2Cc1ccco1 CS[C@H]1CCC[C@@H](C1)NC(=O)Cn1nc2n(c1=O)[C]1[CH]=[CH]S[C]1C(=O)N2CC1=[CH][CH]=CO1 CS[C@H]1CCC[C@@H](C1)NC(=O)CN2N=C3N(Cc4occc4)C(=O)[C]5SC=C[C]5N3C2=O InChIKey=KCTUCYZMPYQHDH-ZFWWWQNUSA-N InChI=1S/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27)/t13-,15-/m0/s1 InChI=1/C21H23N5O4S2/c1-31-15-6-2-4-13(10-15)22-17(27)12-25-21(29)26-16-7-9-32-18(16)19(28)24(20(26)23-25)11-14-5-3-8-30-14/h3,5,7-9,13,15H,2,4,6,10-12H2,1H3,(H,22,27)/t13-,15-/m0/s1/f/h22H 3515.2096591642 -2175.3646658 1-A 22613.0675 124 410 534 |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| -91.99192 -91.93674 -20.62693 -20.55011 -20.54072 -20.53481 -15.65407 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|1.769395|12.554137|2.083018|2.126382|2.458534|2.407315|2.335400|2.053960|3.678330|3.020997|5.180301|3.429964|5.376213|3.362676|4.978248|5.052151|3.194531|2.602268|2.386028|18.609416|3.317810|4.105975|6.880790|7.265225|4.880186|7.109040|7.341107|14.210627|36.858105| |1.616348|11.364717|1.841734|1.864668|2.099489|2.049863|2.011931|1.809799|3.127562|2.524056|4.322959|2.874315|4.431168|2.893656|4.425019|4.309339|2.840110|2.386695|2.228125|17.370556|2.968947|3.545994|6.129494|5.716290|3.858068|5.392392|5.144134|8.574465|13.229438|36.858105| |1.479937|10.517258|1.693117|1.710512|1.921229|1.910561|1.880737|1.687465|2.892909|2.362031|4.132486|2.664580|4.214550|2.870414|4.406766|4.438595|3.039857|2.544036|2.420572|19.437591|3.297632|4.020726|7.171575|6.135580|3.905245|5.093380|5.343650|8.786550|8.608163|14.228944|36.858105| |1.498840|10.793322|1.756018|1.780659|2.029439|2.053037|2.010325|1.773105|3.090375|2.577969|4.608491|2.876648|4.711820|3.245503|4.868052|5.286210|3.642265|2.926865|2.786360|23.208471|4.130511|5.506055|9.931745|8.545981|4.872332|5.967296|7.861312|14.143512|8.640249|8.630010|14.185025|73.516695| |17.617300|55.694751|6.155114|6.167745|4.264276|3.417555|3.397782|4.187124|4.318121|2.609706|4.179819|2.407122|2.814594|1.847013|3.185184|2.312822|1.520672|1.426023|1.305414|9.109930|1.437717|1.483231|2.482422|2.247302|1.785775|2.738975|1.698575|1.666406|1.774382|1.616917|1.478058|2.662715|0.500000| |17.588182|55.952901|6.416671|5.266889|3.992246|3.324551|3.539686|4.389825|4.805380|2.868379|4.444563|2.733329|3.118521|2.024446|3.506116|2.491141|1.620623|1.520035|1.378775|9.542866|1.515495|1.554865|2.579320|2.371891|1.914148|2.975026|1.777954|1.763897|1.895902|1.732621|1.573316|2.816629|0.299083|0.500000| |17.603330|57.352690|5.054825|4.374649|3.297651|2.869730|3.025800|3.818851|3.920625|2.402235|3.840444|2.263156|2.645703|1.761367|3.088491|2.186243|1.446028|1.372915|1.256417|8.676969|1.358081|1.384113|2.311588|2.078677|1.660200|2.525663|1.549453|1.528289|1.620689|1.496166|1.376934|2.470411|0.301353|0.301094|0.500000| |6.500524|44.692238|8.805757|17.557459|8.826287|5.494141|4.801531|5.490564|5.789676|3.368068|5.397584|2.932528|3.392717|2.176419|3.670660|2.737329|1.773579|1.632998|1.485912|10.464343|1.680442|1.756872|2.926798|2.708549|2.158697|3.369274|2.070618|1.986683|2.105322|1.860245|1.693405|3.101642|0.219969|0.167309|0.134176|0.500000| |3.955556|29.947107|6.797189|8.828589|17.513252|8.840328|6.719081|5.678557|9.104148|5.203740|8.032771|4.250665|4.783037|2.901011|4.698364|3.633858|2.269383|2.024082|1.810337|12.845385|2.136773|2.274011|3.719215|3.649498|2.976559|4.889128|2.819505|2.636620|2.793012|2.350372|2.116038|3.956290|0.114403|0.114625|0.089740|0.214136|0.500000| |2.885496|23.810511|4.826590|5.481318|8.784222|17.591327|8.870527|5.506115|9.707115|6.495894|12.405076|4.430382|5.261710|3.342595|5.401926|4.235929|2.660725|2.365179|2.103769|14.869466|2.489530|2.614253|4.223577|4.144583|3.403007|5.352875|3.062735|2.663912|2.642578|2.209605|2.068970|4.016477|0.081288|0.080247|0.069413|0.123055|0.213596|0.500000| |4.230776|47.356015|8.876194|6.834181|5.688406|6.799011|8.929960|17.537303|7.707389|4.229195|7.002146|3.326613|3.742246|2.517430|4.449755|3.043975|1.984684|1.880906|1.686397|11.457892|1.821830|1.826579|2.985495|2.758241|2.269074|3.461751|1.986510|1.845522|1.874323|1.663193|1.563281|2.924881|0.110561|0.108124|0.101585|0.140090|0.131649|0.139894|0.500000| |3.738601|31.401919|6.707271|5.171859|5.658492|6.060396|8.952019|7.487063|26.082751|9.432747|10.881223|7.593433|6.670809|3.931192|6.624734|4.407316|2.653839|2.412275|2.076660|14.061538|2.357258|2.385997|3.768539|3.816691|3.372931|5.718126|2.724447|2.574551|2.685396|2.310344|2.112796|3.945976|0.095832|0.113089|0.088186|0.123088|0.180253|0.152211|0.147018|0.500000| |2.502041|19.839622|3.449144|2.996233|3.306470|3.672150|4.602050|3.888529|9.255839|8.904264|11.377720|17.600326|12.709873|7.300360|12.722927|6.645994|3.714103|3.367013|2.723720|17.640107|3.052300|2.940326|4.444005|4.727091|4.607772|7.849251|3.101195|2.945278|2.975302|2.588063|2.426817|4.590328|0.064995|0.075028|0.062827|0.075883|0.101641|0.104908|0.090878|0.194590|0.500000| |2.709372|20.593571|3.741099|3.379130|3.896618|4.048952|4.681620|3.890654|9.883739|8.790910|10.682232|17.601174|12.656919|5.798720|8.720216|6.206802|3.430732|2.959082|2.475922|16.892372|2.980580|3.059134|4.671936|5.196321|4.993595|9.855538|3.636628|3.532620|3.746351|3.115068|2.796440|5.247217|0.071589|0.082987|0.066654|0.087283|0.129347|0.117645|0.089550|0.221123|0.301102|0.500000| |1.503555|11.652706|1.865060|1.769100|1.947499|2.183833|2.375459|2.073435|3.622342|3.230066|6.223797|3.527403|5.907420|6.257704|13.028914|8.982791|8.611417|17.807866|8.827587|37.401116|5.703301|4.084243|5.959445|5.242956|4.489425|5.190775|2.978518|2.695136|2.421291|2.229451|2.334304|4.662573|0.040354|0.043301|0.039182|0.045814|0.056247|0.065438|0.054143|0.069568|0.100697|0.084056|0.500000| |1.263090|9.657781|1.519710|1.473592|1.614181|1.779790|1.865267|1.657733|2.740563|2.336616|4.514411|2.455021|3.940857|3.574544|6.570665|5.622726|5.752334|8.810681|17.782211|55.619016|5.460690|3.876356|6.157525|4.451636|3.335147|3.818690|2.630329|2.390590|2.110147|1.995624|2.158419|4.329303|0.034251|0.036108|0.033160|0.038583|0.046171|0.053310|0.044103|0.052917|0.068138|0.061531|0.202841|0.500000| |1.847450|13.607842|2.335334|2.434751|2.979395|3.086221|2.883164|2.388868|4.472181|3.890455|7.241382|4.021421|6.590341|4.127738|5.841178|6.623496|4.060222|3.119750|2.823529|22.522258|4.315067|5.849710|9.290855|12.499682|7.399507|10.111920|17.649295|9.023436|6.902811|4.645979|4.455623|10.229776|0.051708|0.053894|0.046549|0.064770|0.092277|0.100809|0.060948|0.085105|0.092139|0.112751|0.078771|0.067729|0.500000| |1.578758|11.594326|1.928704|2.003195|2.368144|2.462570|2.324290|1.980718|3.490350|2.969136|5.621069|3.072970|5.033631|3.473433|5.111900|5.879509|4.052336|3.135810|2.989272|25.814951|4.838694|7.616357|14.622821|12.640965|5.827376|6.766243|17.678083|8.969648|5.771673|4.489165|4.886274|12.691265|0.044206|0.045710|0.040318|0.053631|0.071080|0.078459|0.051494|0.067022|0.074295|0.084520|0.076689|0.071503|0.300779|0.500000| |1.953006|13.767460|2.319042|2.383234|2.789683|2.675555|2.572964|2.254975|4.098408|3.318896|5.566024|3.750511|5.633864|3.377024|5.003680|4.871925|3.009910|2.477816|2.248088|17.168198|3.041887|3.655242|6.045422|6.522818|4.691221|7.442130|6.362818|8.844199|17.803109|8.433085|5.856800|10.464564|0.054572|0.058516|0.049249|0.065878|0.090180|0.081491|0.056631|0.083742|0.088543|0.118106|0.064990|0.055527|0.192168|0.139967|0.500000| |1.615282|11.216969|1.799171|1.816853|2.017145|1.943842|1.914552|1.748230|2.965526|2.347512|3.973089|2.671276|3.990192|2.607004|4.064895|3.772621|2.498238|2.149533|2.010526|15.409985|2.570056|2.968029|5.139430|4.672666|3.267152|4.661914|4.035349|5.842672|8.434318|17.801898|8.829399|10.452586|0.044884|0.048331|0.041672|0.050820|0.062783|0.057441|0.044623|0.061626|0.067750|0.081470|0.056522|0.050611|0.105559|0.100270|0.192560|0.500000| |1.373237|9.750967|1.551334|1.562278|1.735095|1.729449|1.710007|1.548709|2.605454|2.111922|3.708238|2.367046|3.705752|2.587958|4.056546|3.980853|2.810901|2.412072|2.336739|18.816723|3.068215|3.621099|6.609123|5.207944|3.353532|4.317648|4.279131|6.040149|5.818669|8.616604|17.836279|16.513875|0.038053|0.040440|0.035704|0.043012|0.052582|0.051662|0.040075|0.052948|0.060930|0.068372|0.061545|0.058517|0.100754|0.113603|0.123105|0.195168|0.500000| |6.641245|57.036088|17.519040|8.883615|6.840834|5.663729|6.689160|8.823763|9.133209|4.612440|6.714088|4.033114|4.274398|2.681628|4.585137|3.212031|2.030886|1.876864|1.670004|11.494483|1.868111|1.915246|3.119648|2.985042|2.482532|3.990726|2.210578|2.131272|2.261101|1.994219|1.813260|3.321564|0.162956|0.203619|0.137570|0.214879|0.201816|0.126880|0.173913|0.232269|0.107360|0.122005|0.053589|0.043217|0.068604|0.055934|0.070692|0.054352|0.045944|0.500000| |5.121961|45.701056|8.880387|17.526491|8.825988|6.808431|5.676222|6.832941|5.907492|3.424926|5.705041|2.837329|3.306551|2.172193|3.710253|2.728678|1.785456|1.660114|1.512755|10.582061|1.685957|1.742354|2.899444|2.651847|2.115530|3.242457|1.990556|1.868234|1.931259|1.707281|1.582492|2.936671|0.156723|0.124572|0.115308|0.303306|0.173322|0.139502|0.202684|0.117478|0.074186|0.080715|0.046757|0.039426|0.061990|0.052041|0.059332|0.046148|0.040396|0.174399|0.500000| |3.565787|27.262937|5.498987|8.837761|17.542925|8.840298|5.478840|4.846274|6.356565|3.938425|6.712058|3.217098|3.851067|2.454444|4.028673|3.166203|2.041648|1.841207|1.677087|12.013485|1.958706|2.088129|3.482183|3.260117|2.564890|3.997258|2.533888|2.331811|2.414315|2.063888|1.893048|3.559650|0.108353|0.096942|0.083024|0.213233|0.304044|0.211065|0.127176|0.120278|0.079349|0.093040|0.050850|0.043089|0.082083|0.066043|0.075874|0.055048|0.047541|0.140375|0.213920|0.500000| |3.205170|28.180118|5.653104|6.810781|8.862725|17.504206|8.917758|6.787104|7.647315|4.651512|8.509791|3.434827|4.060029|2.690212|4.541714|3.390175|2.202522|2.026234|1.829196|12.784504|2.066445|2.128427|3.496906|3.254328|2.624364|3.994159|2.392963|2.144523|2.144730|1.852818|1.744420|3.329587|0.091039|0.085148|0.077011|0.139995|0.173697|0.303332|0.200288|0.130131|0.087039|0.092084|0.056791|0.047204|0.075769|0.062578|0.065257|0.048929|0.044237|0.131322|0.201453|0.215130|0.500000| |3.041380|27.914903|5.482864|4.868469|5.507632|8.900950|17.606238|8.904666|12.627815|7.324239|13.125101|4.720129|5.204789|3.499479|6.122527|4.115559|2.610902|2.437100|2.128932|14.315696|2.338400|2.320050|3.699902|3.555269|3.031307|4.667862|2.481247|2.225861|2.206834|1.913786|1.814817|3.475755|0.080975|0.083672|0.074363|0.106845|0.138223|0.212689|0.221914|0.185537|0.124465|0.116426|0.070328|0.054774|0.077010|0.063449|0.066370|0.050331|0.046093|0.137806|0.129223|0.123927|0.221721|0.500000| |4.341796|47.215337|8.787348|5.491675|4.848146|5.493227|8.823838|17.554142|9.841454|5.018489|7.611595|4.068652|4.313365|2.866157|5.150740|3.335804|2.136513|2.030268|1.790443|11.985455|1.922512|1.907790|3.078974|2.905819|2.452762|3.813486|2.064384|1.943354|1.989540|1.770230|1.655860|3.080255|0.106279|0.118967|0.104528|0.123025|0.127052|0.123657|0.303487|0.209355|0.116484|0.109290|0.059285|0.046706|0.062891|0.052687|0.060207|0.047636|0.042394|0.213160|0.140055|0.106750|0.139509|0.211810|0.500000| 2173.216439 -12152.143685 4522.237022 -233.884425 -5690.574649 3515.209912 -2175.364737 2.000989 40DD280000000002 44EFC855C47124EC 4470676612CF0ACC 424E4C5206C40005 C072000000000000 4467F60ECB60F48B