Version2.1 2020-12-30T20:55:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)N3[C@@H](CC(=N3)c4cccs4)c5cccs5 C08713531 RHF 6-31G(d) (6D,7F) C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)N3[C@@H](CC(=N3)c4cccs4)c5cccs5 C01[X(C23H19N3O4S3)] 150 C1 545 O=C1Nc2cc(ccc2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1c1cccs1)c1cccs1 O=C1Nc2cc(ccc2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1c1cccs1)c1cccs1 C[C@@H]1Sc2ccc(cc2NC1=O)C(=O)OCC(=O)N3N=C(C[C@H]3c4sccc4)c5sccc5 InChIKey=ZXVRZFPNXYADLS-GUYCJALGSA-N InChI=1S/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1 InChI=1/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1/f/h24H C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)N3[C@@H](CC(=N3)c4cccs4)c5cccs5 C01[X(C23H19N3O4S3)] 150 C01 545 O=C1Nc2cc(ccc2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1c1cccs1)c1cccs1 O=C1N[C]2[CH][C]([CH][CH][C]2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1C1=[CH][CH]=CS1)C1=[CH][CH]=[CH]S1 C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(=O)OCC(=O)N3N=C(C[C@H]3c4sccc4)c5sccc5 InChIKey=ZXVRZFPNXYADLS-GUYCJALGSA-N InChI=1S/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1 InChI=1/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1/f/h24H 3549.6420377234 -2537.3688253 1-A 30516.1479 129 416 545 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|1.289494|1.288323|0.033449|1.350917|2.292049|2.030383|1.595640|1.803814|1.938930|1.796313|1.591027|1.512831|9.436658|2.284939|4.368489|4.282436|2.907893|2.844616|4.334906|4.568039|3.117394|0.077346|3.859790|5.093816|5.960832|8.212425|13.326733|36.858105| |1.206466|1.205723|0.031430|1.254961|2.129864|1.872775|1.471721|1.645106|1.772583|1.669045|1.489223|1.410440|8.874352|2.054663|3.848799|3.893392|2.606611|2.647198|4.118050|4.301864|3.100387|0.077559|4.002311|4.873320|5.369349|7.698538|8.245807|14.142282|36.858105| |1.239787|1.238603|0.032227|1.278089|2.153530|1.908641|1.517310|1.695726|1.859781|1.776959|1.575150|1.470942|9.223720|2.160006|3.955156|4.214664|2.866551|3.070275|4.769790|5.267316|4.028015|0.098805|5.881939|6.812755|6.538213|10.963052|7.451970|7.465208|11.074953|388.023441| |1.575242|1.546399|0.039681|1.539675|2.520559|2.301813|1.913619|2.133281|2.501121|2.560449|2.206288|1.939608|11.916180|2.862527|4.745532|6.259190|4.177828|5.938403|10.445451|10.464578|12.649709|0.252001|7.414079|5.516931|7.564640|3.989665|3.266370|2.715764|2.719347|24.307427|36.858105| |1.547210|1.517241|0.039098|1.492712|2.441120|2.210109|1.835925|2.009496|2.344208|2.465989|2.166567|1.892625|11.786878|2.588451|4.234291|5.577206|3.488939|4.738008|9.269076|7.215647|7.479680|0.201117|5.201119|4.027633|5.521904|3.145918|2.662250|2.290651|2.314545|20.166181|14.164794|36.858105| |1.512358|1.465595|0.037869|1.432886|2.350423|2.101653|1.732202|1.876480|2.155796|2.267440|2.027953|1.788507|11.269441|2.340946|3.859727|4.900834|2.990397|3.767886|7.208840|5.542115|5.038944|0.131016|4.017673|3.336046|4.566336|2.747930|2.388910|2.096723|2.118510|17.979009|8.196277|13.257435|36.858105| |1.514185|1.456312|0.037556|1.432366|2.356856|2.103916|1.725540|1.882753|2.147538|2.213334|1.972114|1.759003|11.041535|2.363106|3.956402|4.890426|3.039325|3.705076|6.706385|5.583435|4.808601|0.116640|4.042430|3.505763|4.792852|2.925991|2.561600|2.241690|2.250680|18.949448|7.677645|8.243477|14.187274|36.858105| |1.556281|1.505902|0.038637|1.502709|2.472847|2.236247|1.839667|2.051199|2.359232|2.366874|2.060026|1.843037|11.373097|2.702239|4.591148|5.684550|3.772519|4.701231|7.813143|7.855899|6.687315|0.142024|5.623280|4.976729|6.798918|3.921353|3.327793|2.794011|2.769276|23.940792|10.947391|7.466259|7.460104|11.027977|388.023441| |17.560204|8.842837|0.212862|7.042964|11.170268|7.220914|4.593323|3.683110|3.124993|3.090834|3.584773|4.496986|36.018852|2.602553|4.428754|4.117238|2.013495|1.829921|3.305120|2.227049|1.488460|0.040980|1.364702|1.428218|2.145940|1.340644|1.365074|1.253535|1.171291|8.502064|1.482343|1.450994|1.423883|1.434279|10.503200|0.500000| |17.592749|8.830671|0.214261|5.526650|8.187822|6.176649|4.446982|3.533625|3.176102|3.362587|4.137545|5.023964|45.022205|2.595489|4.275133|4.222679|2.040977|1.893186|3.490010|2.285423|1.540687|0.042737|1.395813|1.442097|2.165510|1.339240|1.347518|1.232676|1.159876|8.513728|1.546446|1.533214|1.507644|1.502745|10.853092|0.300456|0.500000| |17.580782|8.739172|0.172925|6.756316|9.180884|8.413951|6.296129|4.880161|4.156865|4.195769|5.029808|6.459816|44.493442|3.274514|5.380539|5.126187|2.422997|2.182630|3.973573|2.600157|1.718050|0.047274|1.550444|1.623408|2.472768|1.502962|1.522299|1.379951|1.286055|9.418703|1.713782|1.674983|1.636504|1.645540|12.087272|0.300596|0.301441|0.500000| |4.702509|5.704337|0.130541|9.574361|14.142648|26.001880|9.231102|7.366903|4.814584|4.031623|4.276348|5.773738|34.074419|3.873355|6.929826|5.517106|2.633075|2.245938|3.935003|2.689257|1.736553|0.047928|1.605385|1.727401|2.646161|1.628149|1.687374|1.532667|1.405756|10.103146|1.656853|1.578909|1.498380|1.507145|11.489682|0.125354|0.104384|0.136807|0.500000| |3.718184|3.949109|0.091326|4.813108|7.239487|9.840827|8.905659|17.736489|8.954106|5.646837|4.964785|5.640120|27.758750|7.237156|13.560490|8.623191|3.887071|3.058261|5.202574|3.541203|2.191597|0.059765|1.998559|2.200888|3.493567|2.040887|2.126314|1.877373|1.694593|12.256143|2.059520|1.919049|1.795461|1.819404|14.256067|0.096016|0.087822|0.119124|0.220048|0.500000| |3.089500|3.163028|0.075871|3.067245|4.601408|4.929049|4.935177|5.639239|8.905336|17.765034|8.913859|5.633692|27.739934|6.961714|8.629465|14.119091|5.145880|4.774533|9.783839|4.850527|3.046448|0.086912|2.517584|2.588202|4.172265|2.222628|2.156160|1.859510|1.739144|13.376132|2.917415|2.829217|2.560839|2.463289|18.686159|0.074729|0.082090|0.097965|0.091552|0.124316|0.500000| |4.080077|4.367352|0.103182|3.787540|5.450101|5.688323|5.644478|4.964361|5.658794|8.933512|17.731670|8.946145|47.186011|4.100429|5.932808|7.128241|3.113373|2.958111|5.843533|3.328087|2.212348|0.063348|1.909479|1.939401|2.987935|1.727135|1.692776|1.505696|1.421931|10.762236|2.173816|2.175344|2.045846|1.965000|14.323304|0.092437|0.112547|0.124752|0.098191|0.107746|0.214727|0.500000| 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