Version2.0 2020-08-10T00:54:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cc2c(cc1Cl)c(cc(=O)o2)CSc3nnc(n3N)C4CCCCC4 C39578407 RHF 6-31G(d) (6D,7F) CCc1cc2c(cc1Cl)c(cc(=O)o2)CSc3nnc(n3N)C4CCCCC4 C01[X(C20H23Cl1N4O2S1)] 147 C1 474 CCc1cc2oc(=O)cc(c2cc1Cl)CSc1nnc(n1N)C1CCCCC1 CCc1cc2oc(=O)cc(c2cc1Cl)CSc1nnc(n1N)C1CCCCC1 CCc1cc2OC(=O)C=C(CSc3nnc(C4CCCCC4)n3N)c2cc1Cl InChIKey=IQELYEYTIILINB-UHFFFAOYSA-N InChI=1S/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 InChI=1/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 CCc1cc2c(cc1Cl)c(cc(=O)o2)CSc3nnc(n3N)C4CCCCC4 C01[X(C20H23Cl1N4O2S1)] 147 C01 474 CCc1cc2oc(=O)cc(c2cc1Cl)CSc1nnc(n1N)C1CCCCC1 CC[C]1[CH][C]2[C]([CH][C]1Cl)C(=CC(=O)O2)CS[C]1[N][N][C](N1N)C1CCCCC1 CC[C]1[CH][C]2OC(=O)C=C(CS[C]3[N][N][C](C4CCCCC4)N3N)[C]2[CH][C]1Cl InChIKey=IQELYEYTIILINB-UHFFFAOYSA-N InChI=1S/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 InChI=1/C20H23ClN4O2S/c1-2-12-8-17-15(10-16(12)21)14(9-18(26)27-17)11-28-20-24-23-19(25(20)22)13-6-4-3-5-7-13/h8-10,13H,2-7,11,22H2,1H3 2803.5487024083 -1995.2453921 1-A 20061.1937 110 364 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83675 -91.98545 -20.64215 -20.55235 -15.66764 -15.63455 -15.58052 -15.57269 -11.39440 -11.33640 -11.33567 -11.31308 -11.30396 -11.30345 -11.29569 -11.28024 -11.27570 -11.27447 -11.26315 -11.25582 -11.24550 -11.24396 -11.22652 -11.22575 -11.22072 -11.21765 -11.21715 -11.21677 -10.56996 -8.99567 -8.03933 -8.03605 -8.03598 -6.67871 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|1.366374|1.429227|1.556105|1.499962|1.594862|1.801034|1.904794|1.749426|14.603329|1.901939|1.740981|1.543310|2.559157|2.663924|2.219649|17.633243|3.170596|4.516709|5.880179|4.933586|5.162631|4.790536|7.536827|12.442788|36.858105| |1.272203|1.332925|1.451581|1.415950|1.513077|1.694847|1.760167|1.612700|13.224033|1.811035|1.684855|1.496633|2.504126|2.559308|2.100491|16.706125|2.941632|4.127472|5.204804|4.374777|4.774613|4.550268|6.424565|7.518169|12.444930|36.858105| |1.304490|1.380896|1.513796|1.486103|1.599439|1.795871|1.848865|1.680318|13.602375|1.937852|1.808510|1.597773|2.673746|2.715214|2.256979|18.580908|3.278813|4.410843|5.461586|4.932106|5.575731|5.551355|7.510694|6.436196|7.542350|12.447119|36.858105| |1.432163|1.523978|1.695466|1.670129|1.822306|2.081591|2.136176|1.902635|15.215662|2.287732|2.112812|1.828909|3.033980|3.082472|2.748981|23.219847|4.389055|5.861605|7.633663|7.609763|7.951168|7.404618|12.360723|7.522174|6.451173|7.527046|12.443842|36.858105| |17.556863|8.805944|5.489901|4.422185|3.410272|3.094362|3.409991|4.419441|35.157492|2.511321|2.311561|2.446074|3.930825|5.204443|2.239561|14.780679|1.875146|2.503954|2.274796|1.616061|2.340860|2.267754|1.463484|1.417110|1.289075|1.201927|1.229516|1.339155|0.500000| |17.558423|8.768080|6.811064|5.886268|4.355314|3.769721|3.995643|5.080680|34.983317|2.982514|2.757727|2.979286|4.719393|6.555866|2.569411|16.247532|2.027291|2.724320|2.431507|1.705761|2.479180|2.370949|1.523758|1.469487|1.324728|1.240324|1.272236|1.398854|0.301271|0.500000| |17.579889|8.750187|6.774298|4.951517|3.915984|3.732643|4.375644|5.996336|49.317413|2.943691|2.613866|2.681657|4.202071|5.681883|2.644896|17.002075|2.168414|2.929241|2.629908|1.842674|2.662105|2.532198|1.645407|1.598867|1.435028|1.326298|1.352205|1.486632|0.301530|0.301392|0.500000| |8.855463|17.568054|8.982970|7.349846|4.809410|3.986203|4.211878|5.621672|37.009476|3.073286|2.843200|3.122078|4.919706|7.095398|2.605085|17.492382|2.108356|2.733600|2.439452|1.754561|2.612941|2.569814|1.571637|1.487187|1.346295|1.265176|1.315555|1.446285|0.213514|0.211495|0.172949|0.500000| |8.838517|17.596100|8.906162|5.742674|4.239050|3.940655|4.656623|6.928848|55.227082|3.029610|2.686408|2.786011|4.344780|6.028476|2.681595|18.435120|2.266405|2.937285|2.636845|1.902758|2.827572|2.777583|1.704631|1.619991|1.461156|1.355742|1.403649|1.542870|0.213480|0.172974|0.209995|0.304085|0.500000| |5.451493|7.041975|8.900086|17.739648|9.007559|5.647306|4.973079|5.665037|31.354921|4.182133|4.047135|4.932032|7.441457|13.482075|3.215976|20.414309|2.349812|3.037536|2.639648|1.877706|2.829892|2.749538|1.651831|1.544995|1.385151|1.315342|1.379164|1.536991|0.124503|0.167235|0.126253|0.222432|0.146010|0.500000| |3.567307|4.075074|5.631492|4.975802|5.668630|8.877013|17.777139|9.016810|55.205158|6.833055|4.644821|3.893638|5.578665|7.479811|7.001749|43.117308|4.952110|6.345323|4.989462|3.418042|5.330858|4.730022|2.751221|2.529618|2.125098|1.938912|2.033044|2.378868|0.083653|0.094291|0.106888|0.097022|0.110689|0.107948|0.500000| |2.307107|2.522311|3.131210|3.665615|4.991498|5.587331|4.111063|3.277459|20.914727|9.013097|17.761599|8.855039|13.074714|10.163003|7.056164|36.197556|3.825616|4.921551|3.946886|2.719894|4.214406|3.867238|2.259594|2.028288|1.761643|1.724655|1.860756|2.184724|0.056914|0.066696|0.063694|0.068123|0.064932|0.092235|0.108686|0.500000| |2.676167|2.889391|3.688862|3.716783|4.619311|6.826097|6.755724|4.603275|30.864783|8.823892|5.808703|4.187929|6.067108|7.053233|17.659698|56.522431|6.931878|9.973191|6.601402|4.134797|6.355786|5.124436|3.124459|2.836823|2.314983|2.149245|2.266996|2.750405|0.064744|0.074185|0.078652|0.072760|0.076855|0.086568|0.235055|0.146619|0.500000| |2.284493|2.466544|3.061774|3.270072|4.174231|5.506212|4.685570|3.506042|23.508817|8.904133|7.365190|4.710380|7.006796|7.099043|17.666957|56.493510|6.454238|8.815792|6.096749|3.922158|6.105193|5.037310|3.011087|2.670822|2.215537|2.129885|2.291855|2.808741|0.056228|0.064405|0.065379|0.064257|0.065176|0.079287|0.140935|0.221356|0.303559|0.500000| |1.754085|1.947680|2.237266|2.233014|2.500058|2.923433|2.943436|2.533895|19.346096|3.269586|2.957896|2.498472|4.047212|4.191141|3.928914|43.124640|6.851273|6.661949|6.429597|6.163979|13.202701|25.907671|5.178785|3.680022|3.125259|3.086347|3.820023|5.014058|0.045003|0.047334|0.049795|0.051622|0.054847|0.056198|0.090643|0.083577|0.100649|0.105111|0.500000| |1.926318|2.160145|2.479982|2.398875|2.631324|3.120219|3.320998|2.888380|22.825790|3.306154|2.869297|2.456469|3.913020|4.262134|3.924663|43.255908|6.874837|6.685474|6.449516|6.176555|13.200727|25.904363|5.162028|3.811606|3.196125|2.970335|3.487149|4.344308|0.049345|0.051194|0.055123|0.056508|0.061903|0.059616|0.105229|0.078006|0.105303|0.099023|0.323029|0.500000| |1.581852|1.697063|1.884812|1.814745|1.953881|2.256438|2.402784|2.157944|17.809625|2.400368|2.150145|1.870646|3.055912|3.225489|2.873619|25.247078|4.853109|6.179428|7.977765|9.084238|9.680101|9.534603|17.531335|8.871297|6.874097|5.722442|6.872159|8.902476|0.041066|0.042336|0.045927|0.044305|0.048433|0.045953|0.075915|0.060008|0.081815|0.077637|0.151336|0.164724|0.500000| 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