Version2.1 2021-01-13T14:42:15Z 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 CCCCOc1cccc(c1)[C@H]2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C C02172707 RHF 6-31G(d) (6D,7F) CCCCOc1cccc(c1)[C@H]2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C C01[X(C24H21N3O4S1)] 153 C1 526 CCCCOc1cccc(c1)[C@@H]1N(c2nnc(s2)C)C(=O)c2c1c(=O)c1c(o2)cccc1 CCCCOc1cccc(c1)[C@@H]1N(c2nnc(s2)C)C(=O)c2c1c(=O)c1c(o2)cccc1 CCCCOc1cccc(c1)[C@@H]2N(C(=O)C3=C2C(=O)c4ccccc4O3)c5sc(C)nn5 InChIKey=BLIFQMWYIQKZHL-FQEVSTJZSA-N InChI=1S/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 InChI=1/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 CCCCOc1cccc(c1)[C@H]2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C C01[X(C24H21N3O4S1)] 153 C01 526 CCCCOc1cccc(c1)[C@@H]1N(c2nnc(s2)C)C(=O)c2c1c(=O)c1c(o2)cccc1 CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(c2nnc(s2)C)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][CH][CH]1)O2 CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2N(C(=O)C3=C2C(=O)[C]4[CH][CH][CH][CH][C]4O3)c5sc(C)nn5 InChIKey=BLIFQMWYIQKZHL-FQEVSTJZSA-N InChI=1S/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 InChI=1/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 3231.7293867825 -1781.3675096 1-A 19042.1195 117 409 526 |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| -91.98915 -20.66412 -20.58177 -20.57182 -20.55875 -15.63815 -15.59485 -15.58959 -11.39254 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|1.622075|1.798774|2.065794|2.346874|4.914735|3.305741|3.209287|3.783750|5.142335|5.560440|4.119772|8.169275|0.173219|14.397023|7.865442|9.605736|7.066657|4.654650|3.891058|4.084511|5.387509|8.338289|25.611267|36.858105| |1.598466|1.772801|2.030292|2.308459|4.815164|3.243897|3.175055|3.780498|5.171392|5.478333|4.021269|7.988140|0.171204|8.227330|5.132726|7.250325|4.557210|3.415007|2.994063|3.163106|3.977985|5.181319|13.813781|12.804227|36.858105| |1.470538|1.619824|1.827571|2.056737|4.191161|2.762736|2.754641|3.251706|4.172073|4.195407|3.275388|5.389750|0.126556|5.505354|3.974144|5.827155|3.775645|2.967526|2.708647|2.940211|3.699716|4.458523|11.590364|7.891753|16.018483|73.516695| |1.775567|1.985735|2.319439|2.668180|5.744407|3.965550|3.742797|4.397598|6.321378|7.614161|5.246623|12.917764|0.252793|8.302896|5.092273|7.672602|4.100605|3.170515|2.719804|2.759502|3.289486|4.209905|9.635338|8.441799|13.888222|14.740389|53.358707| |1.778568|1.980895|2.304557|2.624608|5.582971|3.747724|3.527353|3.993616|5.221706|6.033397|4.737993|7.641603|0.193196|5.254281|3.785097|6.079479|3.169874|2.587675|2.274877|2.307014|2.678176|3.240788|7.052334|5.292677|7.827924|11.749046|18.774587|36.858105| |1.942399|2.163747|2.557985|2.893218|6.271178|4.116593|3.691164|3.927824|4.840101|5.955998|5.251338|6.743806|0.196035|4.510734|3.476221|5.872482|2.863103|2.401931|2.103492|2.093576|2.367657|2.825468|5.838672|4.210209|5.329392|8.187279|11.205113|14.986915|53.358707| |1.862642|2.052628|2.377605|2.634356|5.479807|3.443190|3.177022|3.316137|3.808690|4.300727|4.026419|4.553235|0.131315|3.425655|2.784326|4.754963|2.384453|2.052279|1.834258|1.836828|2.055653|2.380948|4.854912|3.315269|4.121625|6.876387|7.395683|8.672303|18.993406|53.358707| |1.675966|1.838696|2.086000|2.307964|4.677890|2.947919|2.829835|3.042521|3.486847|3.717671|3.359960|3.994602|0.110281|3.181209|2.582061|4.325134|2.276117|1.959248|1.776715|1.806759|2.038733|2.331248|4.830652|3.231697|4.171143|7.431787|6.937740|8.051934|11.759432|20.423671|36.858105| |1.574832|1.735593|1.963264|2.200940|4.474818|2.903983|2.856267|3.234970|3.910571|4.035414|3.376552|4.615586|0.119100|3.790057|2.936520|4.726025|2.626472|2.203422|2.002944|2.076101|2.408521|2.784987|6.064432|4.126818|6.020531|11.641261|9.384468|10.953728|10.200827|10.217018|10.917297|388.023441| |1.560551|1.692961|1.883330|2.048188|4.033576|2.473342|2.407109|2.546329|2.798748|2.905834|2.710396|3.040526|0.084419|2.549037|2.147343|3.632300|1.936518|1.700948|1.565145|1.595873|1.779996|1.989063|4.045931|2.604951|3.213378|5.899995|4.980608|4.949748|7.128754|10.626829|12.723760|47.567339|36.858105| |17.552156|8.777166|5.461302|4.054779|5.809250|2.702127|2.551216|2.152332|1.956514|2.023623|2.340131|1.793310|0.050876|1.657154|1.678773|3.246368|1.507293|1.474586|1.342384|1.257244|1.274670|1.388432|2.462109|1.501526|1.481813|2.440320|2.220346|1.635330|2.410307|2.327931|1.555258|10.427103|1.460649|0.500000| |17.541399|8.777663|6.788255|4.516716|6.688686|2.994214|2.711069|2.266240|2.090113|2.213914|2.618105|1.968009|0.056525|1.821139|1.870286|3.686422|1.661263|1.632269|1.471001|1.363132|1.376859|1.509119|2.656454|1.626292|1.587018|2.587941|2.389282|1.742078|2.578105|2.450977|1.620913|10.915771|1.503072|0.301627|0.500000| |17.541766|8.777847|6.788434|4.516819|6.688647|2.995191|2.711448|2.267073|2.091224|2.215645|2.620266|1.968475|0.056733|1.785538|1.792154|3.479572|1.586833|1.536871|1.388274|1.301412|1.328294|1.459110|2.604934|1.606033|1.596214|2.616261|2.426240|1.805936|2.713280|2.628550|1.728039|11.394773|1.616817|0.301630|0.301699|0.500000| |8.866293|17.508423|8.845097|6.897850|8.381089|3.750791|3.594641|2.863686|2.500149|2.552617|3.023618|2.169678|0.060562|2.000822|2.040273|3.990270|1.804975|1.758087|1.578376|1.467058|1.490453|1.642043|2.901523|1.784273|1.741430|2.829646|2.627128|1.901412|2.784403|2.622618|1.743266|11.881754|1.603097|0.213017|0.210879|0.173039|0.500000| |8.866469|17.508889|8.845412|6.898058|8.380941|3.752663|3.595469|2.865324|2.502021|2.555239|3.026911|2.170291|0.060816|1.954198|1.940651|3.733199|1.711229|1.641224|1.478066|1.391401|1.429785|1.578607|2.835195|1.757793|1.753512|2.866517|2.676144|1.984719|2.955695|2.842029|1.877638|12.502573|1.742250|0.213020|0.173040|0.210888|0.303780|0.500000| |6.846002|8.822496|17.539776|8.946859|13.147396|4.932168|4.047407|3.156513|2.886696|3.165971|4.059654|2.686676|0.078079|2.341651|2.316860|4.559965|1.976459|1.871975|1.652895|1.544549|1.597152|1.795796|3.235754|2.049017|2.041685|3.275494|3.207931|2.386915|3.683500|3.468787|2.205838|14.452382|1.997306|0.140044|0.168610|0.203073|0.173292|0.211060|0.500000| |6.846072|8.822522|17.539119|8.946397|13.148122|4.927913|4.046192|3.154299|2.883809|3.160983|4.051727|2.685519|0.077543|2.423265|2.492492|5.055051|2.125278|2.051569|1.797151|1.650224|1.683209|1.891024|3.335553|2.091360|2.022660|3.220737|3.124401|2.245745|3.366480|3.090236|1.996060|13.515391|1.794826|0.140045|0.203071|0.168615|0.211052|0.173295|0.303401|0.500000| |4.527394|6.835950|8.837126|17.530878|16.532861|7.085664|6.781510|4.595779|3.750950|3.802634|4.780629|2.979162|0.081258|2.687852|2.722021|5.384538|2.319958|2.206236|1.929227|1.785270|1.838458|2.078227|3.691956|2.326394|2.250624|3.569600|3.471269|2.458235|3.591804|3.254177|2.133489|14.793098|1.898950|0.108367|0.119605|0.111169|0.205849|0.170159|0.174146|0.213088|0.500000| |4.526978|6.834754|8.836510|17.531845|16.534316|7.099516|6.787826|4.602981|3.757654|3.811773|4.794382|2.981007|0.081887|2.577062|2.496228|4.793603|2.128824|1.985770|1.752696|1.652659|1.727162|1.952892|3.557093|2.268198|2.277286|3.645431|3.588197|2.648955|3.988943|3.710515|2.398518|16.061036|2.146467|0.108357|0.111159|0.119600|0.170125|0.205810|0.213101|0.174136|0.300890|0.500000| |3.036865|3.991133|4.664052|7.397115|12.469968|8.875892|17.765600|8.927324|5.646255|4.943635|5.628032|3.544157|0.090902|3.117046|2.986666|5.593128|2.539315|2.327315|2.038324|1.930202|2.039158|2.333916|4.269016|2.739557|2.714320|4.290226|4.230529|2.987538|4.256974|3.807034|2.528738|17.931115|2.210319|0.076783|0.079510|0.079494|0.113451|0.113404|0.115277|0.115326|0.225844|0.225474|0.500000| |2.191011|2.643452|2.975801|3.897829|7.457579|5.663670|8.936699|17.713768|8.959687|5.655082|4.973861|4.087057|0.096454|3.708473|3.359826|5.827129|2.927813|2.583628|2.281280|2.224354|2.423546|2.802069|5.299442|3.417701|3.437655|5.444894|5.176009|3.509383|4.605601|4.036437|2.806181|21.437023|2.406660|0.056706|0.058570|0.058587|0.074768|0.074803|0.077926|0.077886|0.113400|0.113528|0.216852|0.500000| |1.908958|2.211093|2.548030|3.126141|6.515216|4.941031|5.632601|8.954630|17.720625|8.849742|5.643471|6.924575|0.140027|6.213969|4.768144|7.463023|4.000187|3.220097|2.774171|2.773845|3.209613|3.977152|8.211573|5.903779|6.117658|8.820774|9.238150|5.352143|6.215269|4.985183|3.511134|29.946207|2.824336|0.049062|0.051972|0.052002|0.061259|0.061307|0.069031|0.068962|0.086904|0.087049|0.124402|0.216292|0.500000| |2.697126|3.119264|4.129613|4.884912|13.573017|8.968060|5.664644|4.976804|5.635642|8.905946|17.746657|7.035393|0.227293|5.080524|4.684265|9.495705|3.433616|2.983437|2.462674|2.288431|2.462562|2.993388|5.537219|3.871576|3.761071|5.491037|6.629622|4.508398|7.105581|5.476322|3.286008|22.893757|2.666531|0.065524|0.075006|0.075103|0.081952|0.082078|0.117580|0.117213|0.120499|0.120915|0.124260|0.107924|0.123708|0.500000| |1.683626|1.831932|2.074395|2.260470|4.555422|2.798690|2.653627|2.774231|3.097542|3.333773|3.137122|3.569964|0.095419|4.642693|7.127344|13.231185|8.965884|17.747972|8.909770|5.637781|4.941548|5.671119|7.482817|4.030845|3.084218|4.754265|4.053590|2.473061|3.194005|2.734576|1.895979|14.855439|1.650684|0.043381|0.048581|0.045174|0.052027|0.047930|0.055074|0.061576|0.065281|0.057627|0.066680|0.071130|0.084977|0.086733|0.500000| |1.392752|1.496252|1.645815|1.771772|3.453240|2.098641|2.057034|2.181144|2.386780|2.450845|2.282100|2.625196|0.069729|3.273395|4.115554|6.899412|5.628992|8.951285|17.734714|8.875142|5.635817|4.964975|6.516959|3.201790|2.566179|4.177501|3.232629|2.029223|2.587349|2.281928|1.622328|12.823506|1.443074|0.036442|0.039966|0.037457|0.042601|0.039618|0.043940|0.048128|0.051153|0.046173|0.053012|0.058061|0.067900|0.062543|0.213865|0.500000| |1.246414|1.340540|1.465685|1.587816|3.085908|1.900872|1.896330|2.067036|2.297159|2.303255|2.077423|2.525694|0.065842|3.155536|3.569238|5.564352|4.943727|5.658790|8.883099|17.722954|8.985481|5.678436|7.601505|3.393885|2.758345|4.672774|3.295740|2.069350|2.569201|2.286164|1.662885|13.507681|1.485989|0.032771|0.035347|0.033770|0.037906|0.035992|0.039533|0.042116|0.045382|0.042174|0.048826|0.055937|0.067871|0.056301|0.123960|0.214366|0.500000| |1.280572|1.389038|1.532552|1.683975|3.319789|2.094900|2.102065|2.367270|2.742265|2.723351|2.345282|3.121894|0.078833|4.039321|4.112411|5.929280|5.626344|4.941488|5.609562|8.872375|17.747339|8.947405|13.376836|4.949121|3.916620|6.812463|4.298881|2.617585|3.117880|2.742079|2.028897|17.263739|1.784969|0.033547|0.035966|0.034937|0.038920|0.037634|0.041718|0.043493|0.047551|0.045242|0.053210|0.063938|0.084528|0.062794|0.107379|0.123576|0.214120|0.500000| 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