Version2.1 2021-01-08T20:28:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)Nc1nc(cs1)CC(=O)N)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C09910170 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)Nc1nc(cs1)CC(=O)N)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C01[X(C21H19N5O3S3)] 147 C1 530 NC(=O)Cc1csc(n1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C NC(=O)Cc1csc(n1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C C[C@H](SCC1=Nc2scc(c3ccccc3)c2C(=O)N1)C(=O)Nc4scc(CC(N)=O)n4 InChIKey=DXJVTLJFESTUIJ-NSHDSACASA-N InChI=1S/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1 InChI=1/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1/f/h24,26H,22H2 C[C@@H](C(=O)Nc1nc(cs1)CC(=O)N)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 C01[X(C21H19N5O3S3)] 147 C01 530 NC(=O)Cc1csc(n1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C C[C@@H](C(=O)N[C]1SC=C(N=1)CC(=O)N)SCC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1 C[C@H](SCC1=N[C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2C(=O)N1)C(=O)Nc4scc(CC(N)=O)n4 InChIKey=DXJVTLJFESTUIJ-NSHDSACASA-N InChI=1S/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1 InChI=1/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1/f/h24,26H,22H2 3383.1524560175 -2495.7257247 1-A 29224.2653 126 404 530 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|2.086040|2.263517|0.061610|2.051072|3.277091|2.876205|1.915858|2.634381|1.725817|1.594689|11.788480|1.673690|1.768947|2.930590|2.750876|20.386178|3.123967|4.109687|5.620137|0.095385|5.125467|7.670154|8.279207|14.149076|36.858105| |2.414104|2.683801|0.071605|2.436054|3.832288|3.453510|2.273137|3.123072|2.010922|1.843267|13.707983|1.928839|2.057622|3.368677|3.270939|25.673370|3.720590|4.966110|6.001004|0.099486|4.832368|6.821685|7.411606|7.351065|10.988317|388.023441| |2.838737|3.176715|0.085853|2.734797|4.224448|3.798024|2.412547|3.246983|2.053459|1.891218|14.384013|1.933592|2.006921|3.247292|3.155631|31.738766|5.213000|8.537091|9.966226|0.146992|7.897915|9.526218|13.931605|8.109618|7.761332|78.708212|36.858105| |3.538222|4.113094|0.109311|3.391276|5.081915|4.665310|2.845164|3.751545|2.313138|2.129699|16.566810|2.128198|2.180709|3.478367|3.442084|46.629099|7.848123|14.987585|11.212877|0.165309|6.647932|8.354883|7.784829|5.186905|5.019174|50.303180|13.927542|53.358707| |1.896460|2.009119|0.055938|1.797538|2.903387|2.478090|1.651566|2.252365|1.489324|1.391124|10.326968|1.444608|1.495126|2.487937|2.270081|17.149106|2.795339|3.572308|5.586286|0.099992|5.796394|10.427683|7.227656|12.793601|7.672150|33.679401|5.037976|5.139494|36.858105| |1.705198|1.816020|0.050821|1.652295|2.680174|2.301916|1.554516|2.142576|1.428448|1.329677|9.751996|1.401879|1.456806|2.437064|2.206170|15.227120|2.419865|2.978486|4.516443|0.083007|4.319881|7.873480|5.105226|7.652223|6.223668|28.801878|4.010860|4.294215|13.698988|36.858105| |1.543684|1.626089|0.045634|1.487532|2.434644|2.062474|1.402512|1.930145|1.298273|1.215618|8.898288|1.277608|1.322053|2.224525|1.980649|13.320883|2.107003|2.510688|3.816845|0.072369|3.516796|6.707027|3.846582|5.053713|4.346164|22.346669|3.141133|3.536492|7.894047|13.745758|36.858105| |1.524569|1.584281|0.044433|1.440921|2.370750|1.976225|1.340205|1.829273|1.232414|1.162320|8.565948|1.205647|1.239976|2.088034|1.845820|12.847443|2.052258|2.421114|3.741614|0.072177|3.440683|6.833297|3.585515|4.454578|3.741356|20.068920|2.909744|3.341783|6.831134|7.941674|13.769312|36.858105| |1.656102|1.707028|0.047717|1.533629|2.520084|2.083522|1.400341|1.895414|1.270367|1.202223|8.944243|1.232027|1.262819|2.118879|1.881925|13.934080|2.266014|2.708533|4.285622|0.082539|4.062495|8.321689|4.132623|5.038285|3.995365|21.509190|3.237200|3.695125|7.909981|6.894762|7.954807|13.737165|36.858105| |1.859939|1.930239|0.053729|1.715625|2.794652|2.330550|1.551118|2.094778|1.391180|1.311891|9.810095|1.341990|1.378308|2.299521|2.071505|16.155508|2.668652|3.323600|5.353928|0.099452|5.470500|10.935196|5.827669|7.576908|5.296633|27.041857|4.211783|4.583852|13.688550|7.954843|6.879495|7.930240|13.779173|36.858105| |17.582075|8.818321|0.212026|5.509356|8.906753|5.648648|3.244785|3.764283|2.363311|2.361680|20.696421|2.032177|1.932775|3.092280|2.826674|44.826695|6.400688|4.384349|5.173119|0.111124|2.995644|4.806931|2.735529|2.273328|2.168101|17.586625|2.988215|5.062962|2.011796|1.789990|1.621474|1.613336|1.769566|1.994895|0.500000| |17.611668|8.814848|0.173307|6.844642|12.164363|6.424356|3.715903|4.148724|2.617055|2.678065|24.525705|2.197983|2.097671|3.356232|3.055003|44.626413|4.908002|3.708680|4.253437|0.087064|2.581069|4.115333|2.477511|2.110792|2.073680|17.214435|2.784182|4.675828|1.856872|1.668085|1.510273|1.492617|1.622688|1.822827|0.301009|0.500000| |17.605218|8.843428|0.213344|6.999284|13.042241|6.429444|3.744886|4.145974|2.629054|2.714409|25.166734|2.199646|2.039073|3.252754|2.918655|35.912711|4.456046|3.317941|3.969852|0.084124|2.408286|3.923802|2.255214|1.931902|1.874021|15.167217|2.464587|4.053312|1.729254|1.570586|1.434580|1.419598|1.533047|1.702080|0.301383|0.301695|0.500000| |4.696554|7.388366|0.196921|9.288188|10.848806|25.995829|9.494108|10.667243|5.025871|4.370099|37.363311|3.923313|3.605954|5.258017|5.623876|51.081942|4.814526|3.939729|4.318504|0.084387|2.674425|4.168199|2.685114|2.302328|2.327284|20.154564|3.153499|5.374653|1.980623|1.837611|1.631809|1.553135|1.635970|1.842926|0.112244|0.119908|0.117685|0.500000| |2.393547|2.699064|0.072417|3.425100|6.378891|5.388046|5.510897|7.798003|8.783443|17.804479|54.939276|6.545559|4.853050|7.716585|5.441959|17.562245|2.053985|1.868431|2.271214|0.045322|1.523723|2.502056|1.548753|1.429948|1.472039|11.972348|1.715296|2.596261|1.293137|1.240915|1.140729|1.092716|1.127438|1.223589|0.058920|0.066525|0.067530|0.097521|0.500000| |2.198502|2.610050|0.073320|3.061649|5.075347|5.260864|4.894239|9.570665|8.982165|5.854024|29.679966|17.531797|8.948590|11.255658|9.465705|18.265017|2.210125|2.075947|2.531922|0.049984|1.717695|2.808839|1.764297|1.637064|1.693482|13.772276|1.956307|2.921515|1.473815|1.436100|1.309017|1.231922|1.255030|1.365384|0.055984|0.059198|0.060115|0.108963|0.142658|0.500000| |2.052718|2.363040|0.064997|2.813990|4.874442|4.621180|4.405630|7.681025|8.931838|7.127583|31.081083|17.642910|9.050151|13.784043|7.845108|16.308130|1.961018|1.839463|2.252350|0.044573|1.534812|2.521513|1.578397|1.475110|1.531134|12.400130|1.744703|2.591966|1.335472|1.299500|1.192127|1.128723|1.151625|1.247265|0.051968|0.056267|0.056659|0.091309|0.201205|0.301362|0.500000| |2.532561|3.108154|0.083778|3.602797|5.670293|6.501229|5.619159|11.208667|7.033571|4.866946|29.384987|7.362554|9.307711|10.853494|26.058137|23.978955|2.728527|2.618777|3.068849|0.058877|2.075187|3.301964|2.201580|2.026957|2.151268|18.455340|2.550478|3.868788|1.768827|1.705225|1.522034|1.419734|1.455162|1.612220|0.064347|0.069501|0.066356|0.145526|0.112573|0.191503|0.146627|0.500000| |2.133424|2.507438|0.067115|2.811970|4.582003|4.672165|3.879251|6.666578|4.880996|3.831833|23.028038|5.695318|9.463440|13.716789|26.049281|19.623279|2.308820|2.285670|2.727374|0.052096|1.891528|3.030743|2.041563|1.931435|2.090356|17.767393|2.346544|3.430483|1.697160|1.654820|1.482468|1.376356|1.399772|1.541604|0.055012|0.059506|0.055998|0.101459|0.095771|0.143650|0.128969|0.309162|0.500000| |6.258213|6.420877|0.174348|4.270810|6.414194|5.104613|2.950704|3.627773|2.245540|2.154306|17.804401|1.991724|1.942202|3.100680|2.922303|56.114890|17.584144|9.003022|9.713116|0.207370|4.746613|7.119792|4.083494|3.123129|2.874335|23.539291|4.493167|8.306710|2.665567|2.293241|2.025678|2.006798|2.241697|2.620785|0.225176|0.150013|0.134600|0.111995|0.053651|0.055687|0.050311|0.066887|0.057611|0.500000| |5.228490|6.626123|0.216570|4.551812|6.491496|5.863405|3.314053|4.156489|2.504318|2.340599|19.036559|2.227466|2.146151|3.374551|3.258943|56.246094|17.557527|8.982733|9.655371|0.205863|4.730216|7.096521|4.074489|3.123026|2.878979|23.601339|4.492698|8.315661|2.664217|2.349431|2.062775|2.003722|2.188032|2.538676|0.161559|0.120857|0.121652|0.137208|0.057574|0.063554|0.055526|0.075869|0.063296|0.302122|0.500000| |1.879874|2.025450|0.055098|1.864882|3.010073|2.622016|1.772359|2.451153|1.625536|1.505023|11.023855|1.591128|1.693088|2.831453|2.619110|17.796466|2.664480|3.343341|4.570389|0.080238|4.040195|6.386459|5.707427|8.817600|17.793273|55.357065|5.448142|5.389674|6.797614|6.341304|4.534622|3.797574|3.888188|4.850333|0.053926|0.052164|0.047353|0.058425|0.038831|0.044645|0.040651|0.056213|0.055717|0.068891|0.068977|0.500000| |1.697290|1.829068|0.051206|1.679223|2.714848|2.366316|1.606104|2.234085|1.489187|1.376558|10.017210|1.471670|1.539588|2.574929|2.346134|15.410262|2.406408|2.950939|4.344589|0.079314|4.012010|7.012477|4.886462|7.103655|6.594031|30.692960|4.061063|4.344735|8.917278|17.719077|8.926303|5.651456|4.963542|5.652907|0.049064|0.046116|0.043446|0.052758|0.035646|0.041988|0.037786|0.050273|0.049095|0.062432|0.065196|0.194599|0.500000| 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