Version2.2 2021-02-09T00:37:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5cccs5)C1 C02300958 RHF 6-31G(d) (6D,7F) C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5cccs5)C1 C01[X(C22H22N3O4S2)] 153 C1 517 COc1cc(ccc1OC(=O)c1cccs1)[C@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c1cccs1)[C@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c2sccc2)[C@H]3NC(=O)c4c(N3)sc5C[NH+](C)CCc45 InChIKey=RYZGKALNZZKHDS-IBGZPJMESA-O InChI=1S/C22H21N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24H,7-8,11H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1 InChI=1/C22H21N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24H,7-8,11H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1/fC22H22N3O4S2/h23,25H/q+1 C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5cccs5)C1 C01[X(C22H22N3O4S2)] 153 C01 517 COc1cc(ccc1OC(=O)c1cccs1)[C@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C CO[C]1[CH][C]([CH][CH][C]1OC(=O)C1=[CH][CH]=[CH]S1)[C@H]1NC(=O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 CO[C]1[CH][C]([CH][CH][C]1OC(=O)c2sccc2)[C@@H]3N[C]4SC5=C(CC[NH](C)C5)[C]4C(=O)N3 InChIKey=MGARBQPEXNHEFO-IBGZPJMESA-N InChI=1S/C22H22N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24-25H,7-8,11H2,1-2H3,(H,23,26)/t19-/m0/s1 InChI=1/C22H22N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24-25H,7-8,11H2,1-2H3,(H,23,26)/t19-/m0/s1/f/h23H 3296.4229225312 -2103.5231311 1-A 22107.2693 119 398 517 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 7 1 6 6 6 6 16 6 6 6 8 7 6 1 7 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 16 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6063.0619 37133.9763 38355.8748 0.99995 -0.01014 0.00012 0.01013 0.99887 0.04652 -0.00059 -0.04652 0.99892 1 0.01429 0.00233 0.00226 0.29766 0.04860 0.04705 4.71 21.15 36.78 40.59 48.07 82.00 87.99 91.27 135.47 145.58 164.01 194.54 216.68 251.30 255.53 276.94 291.48 295.44 345.70 371.10 380.58 397.00 404.12 445.27 468.32 492.72 514.88 545.70 565.88 591.08 598.29 649.08 677.45 685.62 708.52 714.48 744.33 757.78 799.59 818.96 842.43 860.28 867.85 884.22 906.71 922.61 934.15 988.40 1014.17 1025.17 1051.47 1150.93 1165.74 1172.12 1194.19 1196.35 1206.47 1224.15 1237.41 1281.70 1289.64 1305.87 1341.66 1397.72 1405.24 1427.38 1464.16 1471.58 1487.39 1516.20 1537.01 1541.99 1551.87 1556.74 1567.02 1603.75 1627.28 1647.10 1674.78 1692.62 1735.84 1751.43 1762.88 1769.34 1798.21 1842.80 1846.15 1857.39 1858.96 1864.27 1892.81 1926.53 1947.96 1963.12 1989.28 1990.90 2018.76 2044.54 2055.99 2083.50 2092.24 2112.88 2176.98 2186.37 2187.03 2200.56 2223.24 2270.48 2284.45 2290.09 2296.77 2315.31 2319.77 2323.89 2339.91 2347.50 2360.95 2364.92 2369.71 2371.90 2385.67 2390.41 2410.37 2444.08 2465.94 2524.91 2580.11 2582.75 2606.48 2800.05 2892.21 4622.33 4666.27 4668.90 4693.53 4706.71 4713.19 4721.65 4745.95 4758.67 4800.64 4813.61 4835.41 4837.71 4842.34 4893.21 4905.05 4915.77 4931.32 4953.81 5302.96 5533.69 5543.16 0.452021 0.478308 0.479252 0.389905 -2103.071110 -2103.044823 -2103.043879 -2103.133226 2.996713D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5cccs5)C1 C02300958 RHF 6-31G(d) (6D,10F) C1 456.105175 |X|Y|Z| 46.300246 38.108788 136.054666 62.149927 26 6 7 8 16 20 3 1 2 |36.858105| |12.785398|53.358707| |9.342722|25.685470|0.500000| |7.653465|17.187179|0.258505|36.858105| |4.985210|10.389376|0.204457|12.504337|36.858105| |4.461521|9.263055|0.184462|7.640957|12.660576|36.858105| |5.048116|10.667743|0.201088|6.830043|7.643221|14.191273|36.858105| |3.593508|6.354593|0.127141|4.198389|4.719492|7.372601|10.848692|388.023441| |3.065435|5.406749|0.111220|3.979096|5.061880|8.188041|7.696881|77.993658|36.858105| |3.350094|6.161093|0.127206|4.928869|7.298151|13.282034|8.243953|52.535733|14.001682|36.858105| |2.812864|4.892036|0.102330|4.076600|5.952152|7.321700|5.120923|34.097221|7.809821|13.019299|36.858105| |2.804743|4.814485|0.101054|4.222509|6.335728|6.336264|4.426287|27.505986|5.367665|8.103982|15.830777|73.516695| |2.384340|3.986329|0.083361|3.183513|4.197385|5.085967|4.093662|30.670158|7.091720|8.042377|13.998833|15.045712|53.358707| |2.246764|3.697029|0.076535|2.842542|3.533293|4.454208|3.942363|33.310671|7.822669|6.664803|7.557570|9.394966|17.887713|36.858105| |2.053969|3.322260|0.069602|2.515256|3.057045|3.714235|3.375264|28.478408|5.928600|5.127112|5.810508|7.923570|12.651424|17.621042|0.500000| |2.523862|4.230000|0.087665|3.124567|3.830714|5.273394|5.006821|49.663221|14.151538|7.976445|6.721251|8.390792|10.916220|12.974736|0.257993|53.358707| |2.062058|3.315319|0.067072|2.578450|3.088150|3.739143|3.405502|28.339328|5.687838|5.038127|5.505411|7.670227|10.372229|12.508816|0.249664|10.469201|36.858105| |1.827902|2.873731|0.058271|2.193291|2.540118|3.000213|2.840525|24.004672|4.343100|3.780687|3.991666|5.903162|7.041986|7.637838|0.206360|7.895882|13.812317|36.858105| |1.691351|2.614807|0.052488|2.003472|2.266772|2.608242|2.499040|20.577796|3.481455|3.131323|3.263565|5.040014|5.352308|5.036068|0.134172|5.761134|7.940902|13.687128|36.858105| |1.726604|2.661789|0.052804|2.073147|2.332524|2.644368|2.513354|20.034006|3.341696|3.114342|3.246781|5.115679|5.092588|4.445405|0.112100|5.191508|6.893798|7.970464|13.918807|36.858105| |1.921162|3.003074|0.059109|2.391930|2.738160|3.110997|2.880209|22.334530|3.845563|3.712540|3.919532|6.146344|6.001133|4.991448|0.117282|5.739071|7.902776|6.844960|7.910215|13.617496|36.858105| |2.126822|3.411730|0.067690|2.732950|3.260419|3.844098|3.438340|26.907136|5.112346|4.955536|5.410139|7.935161|8.737008|7.472590|0.156751|7.829987|13.646139|7.930090|6.878063|7.957620|13.787749|36.858105| |1.898313|2.928498|0.056970|2.366917|2.651371|2.909604|2.698990|20.080118|3.296416|3.301020|3.446068|5.655925|4.950584|3.839614|0.092147|4.646451|5.194801|4.626620|5.308176|8.206186|14.241940|7.893552|73.516695| |2.035701|3.152650|0.060870|2.630593|2.964345|3.143884|2.833676|20.016773|3.288295|3.483330|3.698873|6.316640|5.027688|3.626039|0.086175|4.423446|4.489826|3.790100|3.994334|5.272634|8.022653|6.675148|24.138173|36.858105| |1.581719|2.397411|0.047378|1.861685|2.048664|2.272644|2.187986|17.147887|2.734282|2.581802|2.661042|4.313194|4.029787|3.369302|0.087255|4.110051|4.609656|5.233715|8.051373|13.907735|7.966246|5.228429|12.731303|4.715562|73.516695| |1.477512|2.224089|0.044055|1.741402|1.912099|2.073127|1.973847|15.076410|2.402734|2.329964|2.453642|4.078951|3.686410|2.956199|0.077631|3.558352|3.854730|4.213450|5.770402|8.156012|6.208427|4.386680|11.268932|4.550562|25.147625|36.858105| |1.474542|2.227996|0.044345|1.759568|1.953383|2.097501|1.964772|14.814091|2.407196|2.376732|2.573561|4.329599|3.906515|3.056802|0.080694|3.570129|3.955692|4.210759|5.414995|7.150597|6.088089|4.515181|10.858546|4.699800|15.189322|16.090425|73.516695| |1.366658|2.030213|0.040115|1.579976|1.704390|1.828950|1.763507|13.382152|2.071187|2.009646|2.082909|3.500540|3.062903|2.429250|0.064364|3.017319|3.011688|3.263382|4.207197|5.274983|4.378315|3.347983|8.390613|3.699941|14.552611|12.977957|14.368956|36.858105| |1.269431|1.872640|0.037081|1.460494|1.567875|1.658304|1.593695|11.926443|1.837317|1.804785|1.884066|3.214813|2.748062|2.134921|0.057064|2.653119|2.564106|2.732744|3.344406|3.962892|3.499541|2.819793|6.768159|3.216934|9.382222|7.639992|11.624680|14.083866|36.858105| |1.194962|1.746942|0.034540|1.353556|1.435756|1.513503|1.469303|10.981651|1.660751|1.626244|1.676059|2.865863|2.417860|1.877192|0.050332|2.378696|2.206228|2.344933|2.804736|3.215613|2.886302|2.395207|5.565535|2.721802|7.334370|5.119659|7.858604|8.233133|13.352258|36.858105| |1.219501|1.779897|0.035091|1.369856|1.445146|1.535334|1.505998|11.358598|1.697423|1.644437|1.671001|2.833194|2.404209|1.889543|0.050508|2.429650|2.225518|2.381843|2.871796|3.285326|2.910086|2.407009|5.576802|2.682854|7.642244|4.879226|7.080765|7.758796|8.271408|14.110946|36.858105| |1.346600|1.984377|0.039045|1.525435|1.621132|1.749998|1.720880|13.191129|1.983484|1.896162|1.914514|3.196645|2.779443|2.230837|0.059093|2.867514|2.710537|2.949432|3.728653|4.442300|3.733477|2.957284|7.073416|3.188994|11.530551|6.732938|8.599997|10.993526|7.433099|7.437151|11.099062|388.023441| |7.684130|17.265151|0.260047|7.682676|6.332657|7.552049|12.738877|47.524973|4.827832|5.076129|3.739019|6.156857|4.239132|3.012007|0.074241|4.936122|2.708045|2.344743|2.123099|2.151574|2.422926|2.766549|4.148636|2.461754|3.420597|1.754713|3.090828|1.597048|1.456797|1.358873|1.396295|11.208587|36.858105| 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|6.898571|12.444892|0.182394|17.615878|8.765484|6.619393|6.307677|29.024803|3.802950|4.555206|3.783759|6.857029|4.118673|2.758163|0.067322|4.110356|2.579580|2.199773|2.038159|2.140258|2.488964|2.798761|4.459645|2.818250|3.440307|1.806331|3.223429|1.645585|1.517480|1.409428|1.431402|11.358162|7.258057|0.142660|0.167262|0.207998|0.500000| |7.350620|12.342238|0.217701|17.633250|8.782855|5.561535|4.991094|24.325831|3.313667|4.027144|3.561757|6.806473|3.871348|2.523547|0.063081|3.687340|2.303231|1.984988|1.826597|1.889613|2.160427|2.434321|3.829811|2.402020|3.046078|1.620674|2.925065|1.479684|1.379780|1.282650|1.292476|10.134036|5.618534|0.146881|0.222599|0.184878|0.300924|0.500000| 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|2.174028|3.558761|0.074462|2.866838|3.694989|4.171638|3.418354|25.023421|5.171103|5.836074|9.551019|13.944768|25.983378|9.112165|0.222378|7.901501|6.715845|4.900609|3.834275|3.663665|4.257561|5.879552|6.323255|3.635843|5.209560|2.750172|5.311962|2.272108|2.059469|1.798417|1.768015|14.399105|2.717536|0.056970|0.058137|0.058088|0.075944|0.072827|0.108305|0.103288|0.500000| |2.371369|3.881331|0.079791|2.810832|3.298203|4.386743|4.450238|47.239247|9.424934|5.846429|4.995247|6.750450|7.915488|9.111978|0.217355|26.019326|7.103158|6.128602|4.494078|3.914430|4.121469|5.270362|5.903057|3.064058|5.542962|2.645549|4.630144|2.258903|1.970031|1.776244|1.832458|15.524343|3.380825|0.064808|0.060303|0.063686|0.076540|0.068192|0.087459|0.086287|0.128673|0.500000| |1.759887|2.755017|0.056449|2.071860|2.387394|2.815062|2.697019|23.112600|4.105851|3.516089|3.685700|5.482643|6.522979|7.091768|0.226741|7.696073|8.906202|17.704313|8.917432|5.671171|4.936668|5.630531|6.521963|3.131165|7.526192|3.553706|6.332758|2.873871|2.461877|2.148591|2.183460|18.816735|2.242971|0.047747|0.046040|0.047945|0.057128|0.052364|0.066807|0.063987|0.126901|0.172286|0.500000| |1.559063|2.382877|0.047961|1.808975|2.018902|2.296842|2.228701|18.323079|2.994620|2.696710|2.787370|4.379308|4.487681|4.100468|0.114284|4.886474|5.638775|8.849046|17.741035|9.032276|5.647773|4.956776|7.644524|3.346545|13.144665|5.553386|8.981199|4.281165|3.412449|2.895442|2.989404|27.623349|1.927401|0.042185|0.040865|0.043247|0.051037|0.046152|0.057540|0.053374|0.090239|0.107609|0.213867|0.500000| |2.336788|3.810650|0.075095|3.148545|3.873872|4.540998|3.863511|28.484770|5.534697|5.928317|6.687563|9.829412|9.650214|6.916067|0.142034|7.637250|8.893475|5.650676|4.959465|5.656329|8.956874|17.777799|12.604618|7.409367|7.503705|3.733991|6.919787|2.972526|2.572943|2.214902|2.214760|18.857434|3.055595|0.060459|0.060837|0.064953|0.089867|0.077153|0.119300|0.096398|0.175799|0.135095|0.123978|0.107672|0.500000| |2.292380|3.595785|0.068474|3.045604|3.438540|3.678145|3.295375|22.771275|3.711841|4.001521|4.085299|6.907370|5.292251|3.779039|0.087763|4.788081|4.497929|3.671380|3.714810|4.653191|6.902502|6.633853|16.431783|17.557925|7.248301|3.773951|6.753855|3.172841|2.773351|2.416082|2.423490|20.416400|2.835087|0.058567|0.059768|0.066036|0.092410|0.075843|0.109485|0.083308|0.102625|0.091170|0.085168|0.086608|0.227669|0.500000| |1.998416|3.111092|0.060773|2.621179|3.024424|3.152381|2.766265|19.320592|3.268130|3.559351|4.006452|7.037892|5.499633|3.788269|0.090471|4.436563|4.597346|3.804511|3.888520|4.905731|7.185885|6.692540|16.454850|17.581311|7.602534|4.296897|8.451418|3.443816|3.077330|2.578640|2.489947|20.552663|2.386483|0.051390|0.053111|0.056592|0.076533|0.067146|0.096618|0.076732|0.114589|0.083671|0.087968|0.090537|0.215443|0.298350|0.500000| |1.920347|2.918517|0.056152|2.428834|2.661109|2.756817|2.526008|17.668699|2.802730|2.957492|3.098436|5.405691|4.172804|3.009304|0.073411|3.750625|3.606726|3.189733|3.429838|4.442136|5.902976|4.883910|17.001198|17.664113|7.686848|4.382159|7.933662|3.772915|3.364870|2.875287|2.813766|23.206260|2.256565|0.049521|0.050786|0.055402|0.072858|0.062456|0.083366|0.066772|0.084534|0.073104|0.075149|0.082787|0.145199|0.300197|0.299678|0.500000| |1.253310|1.851272|0.036769|1.451258|1.565813|1.644170|1.566261|11.628002|1.808069|1.793821|1.898210|3.267526|2.775002|2.126793|0.057066|2.610421|2.534829|2.674237|3.205179|3.748164|3.395492|2.785658|6.537549|3.201279|8.322885|6.868714|12.384628|8.937292|17.761474|8.581021|5.737846|37.669660|1.429398|0.033413|0.033544|0.035434|0.041718|0.038240|0.046215|0.041475|0.058471|0.053346|0.067144|0.089823|0.071204|0.075894|0.087624|0.092953|0.500000| |1.129118|1.642830|0.032528|1.272706|1.344953|1.407316|1.365443|10.135704|1.527208|1.503429|1.552394|2.673521|2.228540|1.714353|0.046161|2.177226|1.982693|2.091452|2.445734|2.748858|2.517534|2.138299|4.836916|2.435925|5.994958|4.079951|6.627096|5.727767|8.607419|17.760322|8.892093|37.658090|1.270206|0.030288|0.030205|0.032094|0.036748|0.033673|0.039273|0.035602|0.046201|0.045004|0.053784|0.069992|0.055570|0.060561|0.064877|0.071803|0.200633|0.500000| 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