Version2.1 2021-01-24T23:55:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c2cccs2)NC3=NS(=O)(=O)c4c3cccc4 C09671442 RHF 6-31G(d) (6D,7F) CC(C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c2cccs2)NC3=NS(=O)(=O)c4c3cccc4 C01[X(C20H24N4O5S3)] 162 C1 540 CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c1cccs1)NC1=NS(=O)(=O)c2c1cccc2)C CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c1cccs1)NC1=NS(=O)(=O)c2c1cccc2)C CC(C)[C@H](NC1=N[S](=O)(=O)c2ccccc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4sccc4 InChIKey=YHVNJJWRTBALMR-SFHVURJKSA-N InChI=1S/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1 InChI=1/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1/f/h21H CC(C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c2cccs2)NC3=NS(=O)(=O)c4c3cccc4 C01[X(C20H24N4O5S3)] 162 C01 540 CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c1cccs1)NC1=NS(=O)(=O)c2c1cccc2)C CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[CH]S1)[NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C CC(C)[C@H](NC1=N[S](=O)(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)N3CCN(CC3)[S](=O)(=O)c4sccc4 InChIKey=YHVNJJWRTBALMR-SFHVURJKSA-N InChI=1S/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1 InChI=1/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1/f/h21H 4133.3017936651 -2555.8313117 1-A 15804.9497 130 410 540 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4.3516 3.8713 3.8577 1.8107 2.3858 1.2643 2.2245 2.1182 2.3907 2.0370 6.2985 2.9513 3.5106 2.6556 4.0602 1.6913 1.7563 1.3711 1.8643 1.8771 1.5090 1.4438 1.4860 1.4250 15.4243 1.5313 1.3246 8.1704 1.4422 1.4557 2.1276 1.5044 1.4789 1.3391 1.3479 1.2909 1.4662 1.2356 5.7494 2.2358 1.7964 1.1309 1.3145 1.0686 1.7078 1.1001 1.0707 1.2412 1.0693 1.1468 2.7883 5.0182 3.9082 6.0378 7.0458 10.0597 1.0723 1.0403 1.0410 1.0844 1.0713 1.0720 1.0728 1.1008 1.0991 1.1028 1.1014 1.0948 1.0980 1.0936 1.0956 1.0887 1.0922 1.0958 1.0858 1.0975 1.0897 1.0955 1.1024 1.0777 0.0007 0.0013 0.0036 0.0064 0.0039 0.0060 0.0101 0.0080 0.0179 0.0182 0.0343 0.0731 0.0454 0.0593 0.0718 0.0910 0.1356 0.0988 0.0363 0.1246 0.1439 0.0547 0.1133 0.2276 0.2961 0.2331 0.6916 0.2520 0.2720 0.5053 0.3549 0.3203 0.5554 0.3641 0.3000 0.4764 0.3925 0.5674 0.9260 0.6290 0.6784 0.8850 0.5743 0.9237 0.5431 0.9289 0.7266 1.1407 2.6715 1.6238 2.2314 1.1879 0.9845 2.0897 1.6402 2.3931 1.6132 2.5235 0.4725 2.3513 1.4192 2.9263 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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 1.00783 12342.0332 19033.8707 26058.6237 0.99950 -0.03141 0.00287 0.03137 0.99942 0.01313 -0.00328 -0.01303 0.99991 1 0.00702 0.00455 0.00332 0.14623 0.09482 0.06926 18.88 26.66 41.59 46.13 52.25 65.69 92.07 93.40 103.93 124.36 157.55 171.24 180.16 200.13 210.81 227.26 251.11 279.28 328.24 346.82 356.88 374.77 396.72 418.79 449.50 455.50 481.40 492.70 512.59 552.33 560.76 582.38 611.64 641.91 664.16 671.65 687.53 696.78 718.61 724.02 738.11 756.06 815.95 837.88 849.54 871.18 878.38 880.46 924.35 964.26 975.38 996.36 1018.92 1032.50 1071.35 1120.53 1146.85 1164.90 1187.43 1191.30 1198.54 1229.83 1247.84 1307.10 1335.65 1342.20 1348.32 1425.32 1429.27 1444.19 1465.04 1483.85 1493.94 1512.30 1523.60 1530.63 1545.25 1559.85 1609.87 1619.59 1626.72 1632.48 1655.72 1657.06 1684.60 1694.34 1700.69 1752.63 1765.54 1785.81 1791.22 1796.30 1825.13 1834.30 1841.06 1843.63 1855.66 1873.42 1927.02 1964.59 1966.44 1981.75 1991.00 2028.71 2037.76 2053.05 2090.74 2102.85 2119.59 2124.75 2144.56 2165.04 2173.24 2189.42 2195.12 2213.30 2227.15 2246.30 2264.97 2271.35 2287.93 2329.54 2342.81 2348.95 2351.84 2358.89 2365.60 2371.79 2374.15 2382.22 2386.99 2391.49 2495.23 2510.55 2514.16 2586.27 2612.51 2720.43 4598.53 4606.53 4616.10 4638.83 4643.82 4658.10 4669.00 4694.57 4708.85 4725.54 4731.21 4796.71 4806.79 4834.48 4843.48 4855.72 4870.14 4888.49 4894.12 4901.79 4914.80 4943.56 4953.90 5560.06 0.473950 0.501973 0.502917 0.411690 -2555.357361 -2555.329339 -2555.328395 -2555.419621 3.059735D-04 MUNgauss RevisionA2.0 retrievium 24-Jan-2021 DUDE CC(C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c2cccs2)NC3=NS(=O)(=O)c4c3cccc4 C09671442 RHF 6-31G(d) (6D,10F) C1 496.090886 |X|Y|Z| 93.634853 73.785559 39.913498 65.089295 24 6 7 16 17 4 3 |36.858105| |12.427946|36.858105| |7.566925|12.440702|36.858105| 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|2.797115|3.302217|3.278486|4.275727|0.131362|3.747072|5.864951|4.885731|3.006854|3.144325|4.547334|4.182159|3.855153|21.255399|5.239459|4.424538|3.329133|3.933330|3.765632|3.155925|20.192649|6.973466|7.835772|15.781196|388.023441| |2.593657|3.004539|3.142468|3.650508|0.114610|3.122606|4.920049|4.100932|2.550581|2.618952|3.835247|3.474303|3.302106|18.341563|4.673362|3.876230|2.791753|3.262112|3.126985|2.648190|17.071316|5.672349|5.641837|10.235305|94.906791|73.516695| |2.550167|2.893514|2.772109|3.717105|0.112548|3.543732|5.589023|4.890225|3.134532|3.480633|5.203637|4.733670|3.939471|25.348439|6.236077|5.105978|4.239884|5.460864|5.172343|4.007479|24.617091|5.688518|5.669588|10.299606|94.593428|13.789154|73.516695| |2.625132|3.193531|3.185120|3.981375|0.111889|3.533474|5.897138|4.360332|2.768724|2.861327|3.892863|3.331547|3.180764|18.323722|4.370236|3.972999|2.915407|3.317556|3.402986|3.013977|18.996018|7.223224|8.137413|10.282085|76.276141|12.854492|12.844008|36.858105| |3.044911|3.906487|3.825185|4.985487|0.131585|4.272003|7.268087|4.930051|3.059844|3.044549|3.993766|3.399777|3.415817|18.124690|4.246669|3.984105|2.796643|3.042630|3.049801|2.804010|18.453195|10.546461|12.751067|10.958638|52.868580|9.687874|9.705400|13.817385|36.858105| |2.805283|3.578780|3.519260|4.207664|0.106424|3.754794|6.831460|4.281405|2.760719|2.718724|3.472765|2.832434|2.879093|15.986397|3.716265|3.612425|2.458672|2.614783|2.678767|2.549519|16.866390|8.431055|7.292402|7.020029|34.742251|7.141528|7.141190|7.948352|13.778474|36.858105| |2.330126|2.843126|2.840959|3.230928|0.084235|2.980019|5.431405|3.548097|2.361535|2.379002|3.069775|2.456397|2.436694|14.591031|3.412113|3.326946|2.284137|2.454149|2.593633|2.483415|15.996426|5.832063|4.985778|5.493374|30.193343|6.503230|6.493711|6.969913|8.022668|13.731097|36.858105| |2.125246|2.529601|2.546824|2.903362|0.078347|2.692988|4.780835|3.318244|2.220389|2.289480|3.025487|2.432520|2.348557|14.706653|3.478663|3.322673|2.349616|2.594759|2.803633|2.627679|16.356128|5.024717|4.509070|5.406939|33.186732|7.259601|7.237545|8.070161|6.923625|7.885004|13.713625|36.858105| |2.222308|2.634645|2.653021|3.119798|0.086778|2.861228|4.915079|3.589508|2.364612|2.470778|3.347610|2.760552|2.610926|16.302436|3.898738|3.601787|2.634999|3.005177|3.229633|2.902295|17.761223|5.364590|5.203093|6.675519|47.409970|9.935771|9.888980|13.847758|7.893104|6.764181|7.882358|13.717375|36.858105| |17.567698|8.819156|7.006702|5.482786|0.139859|4.802273|7.861642|5.657533|3.429929|2.743388|3.570925|2.901599|3.750283|15.244520|3.677312|3.565603|1.973893|1.930023|1.772659|1.709372|12.821742|5.616385|3.297671|4.249246|17.536676|4.142401|3.999620|2.355220|2.708360|2.556952|2.159637|1.967355|2.032701|0.500000| |17.573591|8.714980|5.482482|6.768960|0.163630|7.188475|11.197465|8.505361|4.948868|3.601916|4.539655|3.644466|5.059965|18.439287|4.342020|4.313498|2.330780|2.229853|2.015606|1.955607|15.022898|6.271743|3.624959|4.698520|18.938667|4.315511|4.433256|2.511536|2.899415|2.693034|2.252567|2.055702|2.141644|0.302726|0.500000| |17.524813|8.751947|6.794796|6.836969|0.200373|5.710490|8.195744|7.238748|4.017112|3.187845|4.325652|3.705945|5.215026|17.918120|4.391504|4.076177|2.270096|2.228889|1.997805|1.894348|14.260701|6.239365|3.766862|5.147811|20.446415|4.816812|4.672665|2.601292|2.938495|2.645058|2.222496|2.065965|2.195678|0.302160|0.300801|0.500000| |8.921873|17.543123|8.873573|8.927438|0.175369|6.999477|12.714595|6.609925|3.865804|3.118791|3.874875|3.165926|3.956824|16.338239|3.822364|3.784544|2.205938|2.175167|2.034664|1.970485|14.560322|9.743162|4.785992|5.473646|21.526621|4.852683|4.775503|3.067333|3.825619|3.696616|2.926450|2.541099|2.578635|0.212545|0.214356|0.173504|0.500000| |6.856615|8.765768|17.533110|6.791253|0.207339|4.508018|6.864936|5.242397|3.000958|2.605986|3.560621|3.115490|3.850038|15.478073|3.827964|3.475199|2.082930|2.131529|1.966408|1.835824|13.220663|7.672854|4.697899|6.196922|24.286795|6.002155|5.102243|3.156804|3.639513|3.235907|2.666154|2.458271|2.619507|0.172678|0.139328|0.201558|0.173102|0.500000| |5.482161|8.728638|17.585780|6.844242|0.174051|4.531796|7.431529|4.913666|2.889721|2.542702|3.359118|2.863451|3.380895|14.743096|3.567163|3.340420|2.044767|2.099366|1.985067|1.871498|13.301063|9.801082|5.535606|6.364265|25.207654|6.046740|5.169825|3.597515|4.463354|4.160763|3.281240|2.886187|2.977302|0.142173|0.122208|0.139090|0.211185|0.301707|0.500000| |6.943974|8.818901|17.556374|5.482978|0.142089|4.069986|6.757465|4.593420|2.765365|2.369679|3.129345|2.608681|3.161406|13.752248|3.346415|3.166879|1.857958|1.873777|1.757036|1.673668|12.124506|6.580439|3.854939|4.768007|19.707316|4.790219|4.257333|2.731849|3.213184|3.065531|2.549178|2.287469|2.345032|0.212013|0.142042|0.168597|0.213274|0.301772|0.301971|0.500000| |4.045369|3.672214|2.888725|4.251496|0.113872|6.033223|9.597668|12.493936|17.561344|8.891335|9.601656|5.849815|7.145153|32.949269|6.946980|8.066304|3.620397|3.121065|2.668889|2.662256|22.703420|4.727666|3.161473|4.385289|18.938684|4.131983|4.923056|2.431673|2.646488|2.408257|2.091938|1.981575|2.106284|0.094764|0.137047|0.111677|0.097500|0.078963|0.073900|0.073175|0.500000| |4.062263|4.010077|3.055280|4.748901|0.116676|7.690095|14.913917|12.497649|17.700641|8.867718|7.696748|4.955740|5.701789|28.386660|5.830087|6.972413|3.526137|3.084565|2.753588|2.811395|23.609645|5.535291|3.577850|4.664207|19.928814|4.236531|5.112956|2.689297|3.033096|2.822953|2.410241|2.226700|2.322772|0.095445|0.137452|0.104580|0.113068|0.080257|0.080057|0.076925|0.300533|0.500000| |2.826152|2.799806|2.333187|3.331637|0.089708|4.396969|7.585477|7.676970|8.890765|17.658128|12.469484|5.651887|4.978684|49.335468|8.398742|13.875774|5.445185|4.119137|3.496902|3.701984|36.233350|4.160280|2.979482|4.147196|19.203060|4.085928|5.313221|2.506725|2.642693|2.418280|2.159120|2.083835|2.219809|0.068761|0.088438|0.077677|0.076317|0.063714|0.062416|0.059105|0.217394|0.210754|0.500000| |3.080007|3.242792|2.676689|4.149595|0.109870|5.657213|9.616708|9.440615|8.870977|17.504231|12.272817|6.885795|5.748254|44.140788|7.927737|9.806296|6.112770|4.954553|4.242498|4.373406|39.243936|5.406984|3.969662|5.462076|24.710705|4.983875|6.936021|3.243768|3.469910|3.089248|2.689888|2.581261|2.786099|0.073492|0.094065|0.083804|0.088286|0.072528|0.072997|0.066142|0.174135|0.216549|0.300002|0.500000| |3.141794|3.133554|2.773882|3.959545|0.126189|4.304279|6.230338|7.688870|4.988113|5.654317|12.476717|17.664876|8.910728|49.445977|14.118803|8.433310|5.348883|5.256805|3.839141|3.347936|26.200604|4.769302|3.718046|6.177069|28.308850|6.160966|8.100974|3.082010|3.052983|2.554836|2.257273|2.271332|2.597309|0.074454|0.089913|0.095549|0.077869|0.081785|0.073501|0.067730|0.132188|0.109347|0.127619|0.141239|0.500000| |3.325579|3.559844|3.077751|4.910505|0.150959|5.520164|7.857568|9.427671|5.739919|6.868335|12.255947|17.538797|8.874785|44.195360|9.963029|7.895052|6.030201|6.178836|4.632297|3.998793|30.280155|6.265053|5.137991|8.696726|37.637247|7.273697|11.229568|4.056712|4.073699|3.269819|2.810128|2.807373|3.261810|0.077692|0.095068|0.096731|0.089713|0.088146|0.083818|0.073436|0.133505|0.128669|0.141032|0.200382|0.300338|0.500000| |5.141070|5.158925|4.280692|7.292137|0.280177|7.093031|8.714673|12.312075|5.666713|4.946483|7.723140|8.958237|17.717795|28.541098|7.070129|5.846373|3.514278|3.501426|2.921984|2.653686|20.095231|7.209496|5.109535|8.406840|30.826231|6.724961|7.462631|3.438501|3.693818|3.036744|2.543612|2.457452|2.765617|0.111498|0.141133|0.165663|0.116928|0.129427|0.107854|0.098738|0.144858|0.127073|0.109134|0.128587|0.214366|0.218148|0.500000| |4.614741|4.121799|3.371868|5.018922|0.156695|5.896608|7.958814|12.515456|7.149056|5.842504|9.581732|8.881502|17.566148|32.923614|8.069119|6.957257|3.601766|3.347344|2.750894|2.576154|20.621180|5.234021|3.625359|5.498765|22.819345|5.083319|5.841620|2.700884|2.870567|2.487211|2.144642|2.072449|2.277265|0.103737|0.140332|0.145905|0.099488|0.098520|0.084340|0.082694|0.215975|0.145528|0.131813|0.133570|0.217893|0.174171|0.302429|0.500000| |2.235179|2.353062|2.174276|2.890033|0.086372|3.056305|4.869258|4.711043|3.345706|4.178753|7.208687|5.766930|3.997100|44.775530|11.776787|7.869292|8.894254|17.773244|8.604355|5.742428|37.562343|3.957517|3.334016|5.384862|30.890262|6.513867|11.079163|3.423213|3.089467|2.601245|2.425473|2.580731|3.049601|0.055119|0.063138|0.064773|0.061233|0.062524|0.060523|0.053896|0.085066|0.081833|0.103463|0.122682|0.171160|0.186900|0.106018|0.098431|0.500000| |1.881587|2.030450|1.908815|2.428271|0.069629|2.534642|4.265133|3.639650|2.635115|3.178438|4.673206|3.508614|2.811166|27.368845|6.478143|5.776701|5.743553|8.621622|17.768533|8.885165|37.621819|3.533505|3.020630|4.519799|28.223192|5.947435|9.849471|3.609207|3.108455|2.723985|2.694023|3.004474|3.535510|0.047313|0.052906|0.053093|0.054407|0.053714|0.054542|0.047870|0.066291|0.068571|0.082321|0.099269|0.095739|0.114070|0.076023|0.069883|0.202178|0.500000| |1.753473|1.872871|1.725411|2.191915|0.060659|2.390613|4.203265|3.419071|2.634478|3.253839|4.392117|2.998029|2.495099|26.091542|5.646376|6.153127|5.450802|5.698266|8.773303|17.779340|55.598362|3.162888|2.561628|3.596029|20.393769|4.341657|6.248500|2.848249|2.652859|2.472846|2.462829|2.618139|2.827980|0.044446|0.050316|0.048537|0.051447|0.047572|0.049037|0.043889|0.066169|0.070943|0.089506|0.103702|0.078583|0.092658|0.065261|0.063211|0.122715|0.203310|0.500000| |4.616777|6.990529|5.740976|9.135967|0.181476|7.186182|13.277144|6.666621|3.907092|3.464248|4.267267|3.559896|4.045659|18.160827|4.171332|4.101508|2.607533|2.645190|2.534201|2.430673|17.314429|26.025036|9.529396|8.208082|30.686216|6.347686|6.507985|4.855762|7.294228|6.901515|4.605179|3.755073|3.802541|0.109960|0.122002|0.113127|0.211456|0.133197|0.182534|0.128171|0.091986|0.113059|0.082537|0.106436|0.085384|0.110219|0.119663|0.094374|0.073739|0.068392|0.063489|0.500000| |3.010063|3.927516|3.801825|4.437921|0.107304|3.971330|7.539052|4.372184|2.825654|2.705341|3.387552|2.728133|2.852328|15.403670|3.560898|3.526936|2.319941|2.411570|2.439981|2.361828|16.038804|8.927036|6.501333|6.216796|28.770613|6.091664|6.091819|5.633370|8.842850|17.728327|8.911893|5.625772|4.896249|0.076739|0.080377|0.076905|0.117816|0.093513|0.126131|0.092870|0.068482|0.081982|0.067156|0.084633|0.067895|0.085532|0.082968|0.068998|0.066345|0.067850|0.063698|0.231798|0.500000| |2.175194|2.621469|2.621261|2.883332|0.074541|2.701180|5.023990|3.222705|2.180996|2.183476|2.793537|2.197902|2.195778|13.362670|3.120311|3.091726|2.075418|2.198481|2.328875|2.271180|14.776666|5.021688|4.030650|4.535609|24.369016|5.413582|5.405831|5.003380|5.684444|8.933088|17.732228|8.926028|5.630023|0.056737|0.058681|0.057212|0.076275|0.067732|0.083512|0.066698|0.054101|0.062554|0.055788|0.068027|0.056287|0.068591|0.063119|0.054405|0.059968|0.066798|0.063324|0.112860|0.215666|0.500000| |1.900194|2.219977|2.242302|2.495855|0.067618|2.346527|4.189180|2.931634|1.993295|2.064671|2.735224|2.167861|2.084623|13.519679|3.211156|3.085624|2.163654|2.383242|2.611613|2.474155|15.284716|4.165073|3.595788|4.450016|27.204422|6.214101|6.192731|5.703946|4.979309|5.631951|8.927275|17.729674|8.924078|0.049323|0.051248|0.051418|0.062149|0.060343|0.069769|0.056813|0.049912|0.055638|0.052900|0.064121|0.056784|0.068497|0.060170|0.051773|0.065541|0.078456|0.069665|0.086780|0.124131|0.216207|0.500000| 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