Version2.2 2021-02-21T02:51:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C2=C3C(=NC(=NC3=O)CSc4ccc5c(c4)OCCO5)SC2)Cl C40083678 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C2=C3C(=NC(=NC3=O)CSc4ccc5c(c4)OCCO5)SC2)Cl C01[X(C21H15Cl1N2O3S2)] 126 C1 477 O=C1N=C(CSc2ccc3c(c2)OCCO3)N=C2C1=C(CS2)c1ccccc1Cl O=C1N=C(CSc2ccc3c(c2)OCCO3)N=C2C1=C(CS2)c1ccccc1Cl Clc1ccccc1C2=C3C(=O)N=C(CSc4ccc5OCCOc5c4)N=C3SC2 InChIKey=MBCFRGUEKLRSIL-UHFFFAOYSA-N InChI=1S/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 InChI=1/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 c1ccc(c(c1)C2=C3C(=NC(=NC3=O)CSc4ccc5c(c4)OCCO5)SC2)Cl C01[X(C21H15Cl1N2O3S2)] 126 C01 477 O=C1N=C(CSc2ccc3c(c2)OCCO3)N=C2C1=C(CS2)c1ccccc1Cl O=C1N=C(CS[C]2[CH][CH][C]3[C]([CH]2)OCCO3)N=C2C1=C(CS2)[C]1[CH][CH][CH][CH][C]1Cl Cl[C]1[CH][CH][CH][CH][C]1C2=C3C(=O)N=C(CS[C]4[CH][CH][C]5OCCO[C]5[CH]4)N=C3SC2 InChIKey=MBCFRGUEKLRSIL-UHFFFAOYSA-N InChI=1S/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 InChI=1/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 2937.0767508090 -2391.9319351 1-A 23732.0084 114 363 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84426 -91.98466 -91.93042 -20.59408 -20.59199 -20.54599 -15.57735 -15.55638 -11.35971 -11.35621 -11.34528 -11.32540 -11.32391 -11.30289 -11.29651 -11.29309 -11.29306 -11.29231 -11.28449 -11.27467 -11.26470 -11.26272 -11.26062 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4889.23 4889.84 4891.42 4903.54 0.346121 0.369228 0.370172 0.287921 -2391.585814 -2391.562707 -2391.561763 -2391.644014 2.758712D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE c1ccc(c(c1)C2=C3C(=NC(=NC3=O)CSc4ccc5c(c4)OCCO5)SC2)Cl C40083678 RHF 6-31G(d) (6D,10F) C1 442.021264 |X|Y|Z| 33.381402 39.920216 144.996748 57.812077 27 6 7 8 16 21 2 2 2 |36.858105| |13.751783|36.858105| |7.944305|13.781346|36.858105| |6.903444|7.970678|13.768034|36.858105| |7.899858|6.839961|7.888683|13.727046|36.858105| |13.794406|7.957719|6.887510|7.983813|13.696709|36.858105| |5.062071|4.458487|5.024580|7.558225|12.796155|7.665934|36.858105| |4.150307|3.657731|3.983359|5.381836|7.527469|5.808935|14.276780|36.858105| |3.221899|2.908141|3.145995|4.022533|5.028344|4.180681|8.122626|13.056416|36.858105| |2.744510|2.499488|2.664061|3.255875|3.875045|3.404025|5.382900|7.890957|15.037821|53.358707| |2.743576|2.493216|2.624532|3.139849|3.700149|3.348966|4.749716|7.087629|8.469426|18.565702|36.858105| |3.114224|2.804834|2.932657|3.504052|4.181180|3.826520|5.116126|7.816207|6.979991|10.790662|14.982410|53.358707| |3.990680|3.518283|3.713940|4.652264|5.968247|5.232866|7.441223|12.767745|7.607637|9.102417|8.232649|18.621283|36.858105| |4.617139|4.044664|4.171314|5.024009|6.275772|5.867791|6.380111|8.085742|5.274590|6.421105|5.603650|11.461491|16.013862|73.516695| |2.272938|2.093970|2.183965|2.525799|2.865814|2.665957|3.462698|4.551234|5.358504|10.828659|12.685344|10.771884|5.144138|7.252988|36.858105| |2.141380|1.984524|2.041457|2.292706|2.548321|2.437243|2.892729|3.622044|3.787848|6.425912|6.851971|8.878702|4.436765|6.904212|10.479783|388.023441| |1.793039|1.678611|1.724407|1.910591|2.087356|2.005309|2.346728|2.808016|3.031992|5.067956|4.611160|5.646021|3.183252|5.074548|6.976708|75.788775|36.858105| |1.694174|1.575568|1.600653|1.758463|1.930296|1.884540|2.155015|2.533263|2.739532|4.489996|3.887553|4.789969|2.811186|4.532448|5.419545|48.936036|13.689784|36.858105| |1.510826|1.416077|1.439432|1.569314|1.703124|1.662981|1.885042|2.167121|2.346534|3.759794|3.102666|3.847460|2.348783|3.833858|4.060832|33.398712|7.918598|13.788915|36.858105| |1.426251|1.351008|1.383801|1.506872|1.615255|1.562176|1.782696|2.033665|2.202377|3.503028|2.851978|3.543978|2.188128|3.585197|3.674341|29.648575|6.847564|7.942602|13.759642|36.858105| |1.483204|1.413791|1.460960|1.598867|1.703466|1.628373|1.886342|2.167356|2.345935|3.758057|3.103440|3.850212|2.349524|3.834200|4.064182|33.428736|7.917919|6.879891|7.942852|13.715333|36.858105| |1.655707|1.572594|1.630524|1.800390|1.930855|1.834790|2.156846|2.533552|2.737981|4.485654|3.888927|4.796482|2.812933|4.534262|5.426923|49.099505|13.734897|7.949434|6.887198|7.935882|13.768885|36.858105| |1.386240|1.334381|1.386257|1.510758|1.589203|1.511062|1.747560|1.979449|2.131812|3.348891|2.701452|3.389864|2.121008|3.492173|3.361747|26.496589|5.242768|4.615809|5.219093|7.951345|14.023180|8.077323|73.516695| |1.271407|1.225045|1.268961|1.375919|1.444256|1.379256|1.581993|1.768394|1.909691|2.962516|2.329307|2.922366|1.865113|3.083764|2.821885|21.400594|4.037741|3.887108|4.680520|7.069764|8.189290|5.307899|24.104456|36.858105| |1.229423|1.179011|1.210881|1.305122|1.375895|1.328548|1.497310|1.668382|1.787442|2.756011|2.177033|2.759722|1.767706|2.943995|2.621520|20.355255|3.877105|4.042733|5.302280|8.184607|7.065884|4.679895|14.185295|12.584079|36.858105| |1.296644|1.233426|1.261466|1.364469|1.453048|1.409309|1.591248|1.786746|1.927927|3.007541|2.387937|2.995250|1.896680|3.136197|2.941289|22.865741|4.604312|5.254268|8.075593|14.052237|7.956701|5.220590|12.078356|7.974459|13.545163|73.516695| |3.034217|2.790444|3.048920|3.871893|4.637181|3.836805|7.083634|7.150130|10.889489|9.722096|4.854118|5.795271|4.697385|6.746351|3.766042|20.292940|2.452392|2.278696|2.021654|1.920389|2.021148|2.277271|3.330387|1.716613|1.608252|3.059335|388.023441| |4.057720|3.711543|4.171778|5.748029|7.412180|5.447468|12.615912|7.950935|7.439324|6.803665|4.040605|5.416374|4.941198|7.595698|3.121988|18.153711|2.159881|2.009698|1.787207|1.699513|1.787333|2.009547|2.965533|1.528827|1.443577|2.724156|74.548622|36.858105| |4.228737|4.781856|7.075933|10.911211|6.986304|4.754395|6.180768|4.881531|3.995509|4.468088|3.099942|4.539130|4.160766|7.461889|2.531086|16.106559|1.913761|1.739684|1.563998|1.523265|1.635700|1.839927|2.780824|1.422917|1.332830|2.456373|28.294556|5.454058|448.794386| |17.733991|8.904956|5.647789|4.969131|5.634489|8.945042|4.128849|3.571423|2.875600|3.415498|2.530831|3.887241|3.527132|7.204227|2.137541|14.520991|1.724379|1.646388|1.472355|1.383804|1.428609|1.586137|2.369092|1.226760|1.194197|2.243607|19.271297|3.452592|27.411523|0.500000| 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