Version2.2 2021-02-05T18:43:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(c(o1)n2cccc2)C#N)C(=O)OCC(=O)N[C@H](c3ccccc3)c4cccs4 C19368406 RHF 6-31G(d) (6D,7F) Cc1c(c(c(o1)n2cccc2)C#N)C(=O)OCC(=O)N[C@H](c3ccccc3)c4cccs4 C01[X(C24H19N3O4S1)] 147 C1 522 N#Cc1c(C(=O)OCC(=O)N[C@@H](c2cccs2)c2ccccc2)c(oc1n1cccc1)C N#Cc1c(C(=O)OCC(=O)N[C@@H](c2cccs2)c2ccccc2)c(oc1n1cccc1)C Cc1oc(n2cccc2)c(C#N)c1C(=O)OCC(=O)N[C@@H](c3sccc3)c4ccccc4 InChIKey=FEKDUWZIZHQGEW-JOCHJYFZSA-N InChI=1S/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1 InChI=1/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1/f/h26H Cc1c(c(c(o1)n2cccc2)C#N)C(=O)OCC(=O)N[C@H](c3ccccc3)c4cccs4 C01[X(C24H19N3O4S1)] 147 C01 522 N#Cc1c(C(=O)OCC(=O)N[C@@H](c2cccs2)c2ccccc2)c(oc1n1cccc1)C N#C[C]1[C](OC(=[C]1C(=O)OCC(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C1=[CH][CH]=CS1)C)N1C=[CH][CH]=C1 CC1=C([C](C#N)[C](O1)n2cccc2)C(=O)OCC(=O)N[C@H]([C]3[CH][CH][CH][CH][CH]3)c4sccc4 InChIKey=FEKDUWZIZHQGEW-JOCHJYFZSA-N InChI=1S/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1 InChI=1/C24H19N3O4S/c1-16-21(18(14-25)23(31-16)27-11-5-6-12-27)24(29)30-15-20(28)26-22(19-10-7-13-32-19)17-8-3-2-4-9-17/h2-13,22H,15H2,1H3,(H,26,28)/t22-/m1/s1/f/h26H 3083.7483689490 -1780.1938342 1-A 21818.0067 116 406 522 |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|A|A| -91.96898 -20.67044 -20.62194 -20.55761 -20.53697 -15.64557 -15.59699 -15.56731 -11.39855 -11.38201 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321.1392 340.3170 351.7939 370.3037 397.1031 434.0355 453.1834 474.3105 501.3967 502.5461 531.5300 545.0378 579.7372 583.7792 611.0982 630.7111 641.5851 647.7409 664.4763 674.5874 683.3916 691.4678 709.0073 748.0222 769.1449 783.3125 797.9015 803.6852 812.4474 816.1049 836.2899 839.0150 839.8172 873.2878 893.4976 895.0916 914.2843 932.1159 946.6049 957.0734 982.7053 997.6477 1013.4938 1026.1769 1044.2303 1051.7093 1059.2695 1084.2489 1089.9544 1102.0477 1113.4669 1123.2087 1127.0648 1129.5569 1133.3294 1142.4962 1158.7819 1175.3406 1178.3074 1189.1816 1205.4476 1208.2784 1220.9794 1234.8502 1245.8868 1272.0983 1305.3314 1314.4531 1317.5068 1336.4778 1338.6325 1368.8851 1385.9421 1408.7070 1417.5147 1442.7586 1447.4585 1448.9503 1467.6046 1504.8418 1507.9780 1527.2595 1555.9557 1565.9675 1572.4667 1603.3752 1624.0113 1625.1378 1628.4318 1628.9809 1643.9915 1665.6567 1671.6382 1705.3274 1758.8637 1765.3870 1787.4993 1798.2335 1812.1171 1830.3283 1975.9444 1997.2895 2599.9127 3216.9115 3270.0026 3271.0963 3295.6882 3325.1793 3352.0543 3361.2008 3366.3751 3370.9103 3380.1459 3390.3347 3396.0905 3418.2009 3430.4893 3440.9691 3444.5124 3490.6781 3495.8137 3856.9444 6.5841 5.5571 4.8290 5.8811 4.4371 7.0802 8.4514 5.4918 7.7177 5.8552 5.3154 5.7140 5.0683 1.7675 1.7880 8.6364 5.8927 6.8491 4.9830 6.4690 4.5794 4.9269 6.6934 5.8534 3.4437 6.3701 5.5076 4.6574 7.4318 7.9054 6.7476 2.6137 1.4261 5.4623 9.0312 5.0806 5.1542 5.7976 7.3010 3.2178 4.1594 2.7592 3.6659 2.9143 6.6789 6.6159 4.3925 6.0776 7.7030 4.6251 2.1273 9.2189 4.2739 1.2457 1.2779 3.6211 3.8688 1.2560 9.2822 2.9610 4.2445 6.0206 4.1885 5.9544 1.2516 1.3903 1.2954 4.1347 1.3685 1.6166 1.5283 2.9710 3.1599 5.2283 1.4254 1.8282 2.6246 1.3395 2.2179 2.0971 2.7874 2.7549 2.6397 1.5056 2.3769 1.3253 1.3089 2.2005 1.6708 2.6602 5.1303 1.1681 5.3245 1.9201 1.9308 1.9176 4.7303 1.4188 2.6194 2.2188 1.5447 2.2195 1.6189 1.3767 2.6010 2.4279 1.5006 2.4189 1.4133 1.6814 4.2969 1.1876 2.0439 1.1325 1.0609 6.5640 3.3015 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|1.884074|2.012937|2.241102|2.189862|1.955903|3.333834|2.448057|1.614497|1.526864|1.619444|1.798784|2.313379|3.216320|2.475372|4.238005|4.920892|3.077896|3.794940|7.014471|5.559136|5.009895|0.134432|7.902260|13.721662|36.858105| |1.734637|1.856814|2.073166|2.043381|1.823028|3.089223|2.296645|1.516683|1.443406|1.537572|1.701313|2.190933|3.097505|2.292037|3.922300|4.608069|2.918867|3.430396|6.023790|5.153678|4.418024|0.111469|6.830615|7.934844|13.781721|36.858105| |1.755853|1.875620|2.110227|2.057784|1.818689|3.089105|2.273490|1.498930|1.420223|1.509140|1.675309|2.211196|3.130502|2.382480|4.112721|4.847222|3.189442|3.710205|6.166221|5.912973|4.993578|0.116781|7.900683|6.888562|7.954045|13.721981|36.858105| |1.938092|2.059968|2.335641|2.223805|1.943888|3.331154|2.391780|1.571903|1.473052|1.554650|1.738253|2.359755|3.288714|2.718946|4.763727|5.559551|3.840326|4.709723|7.476489|8.324148|7.489381|0.155575|13.678406|7.965067|6.889172|7.935532|13.782313|36.858105| |2.213321|2.242058|2.475297|2.215804|1.960638|3.502210|2.365169|1.577654|1.451353|1.491776|1.661918|2.216270|2.945873|2.994315|5.703794|5.668181|3.976633|5.227314|8.218797|10.661970|12.572658|0.250092|7.495256|5.269770|3.973902|3.711690|4.289338|6.069415|36.858105| |1.922839|1.940252|2.111633|1.926604|1.730464|3.084962|2.119493|1.426557|1.324542|1.361348|1.501071|1.937538|2.599345|2.473615|4.650785|4.656635|3.141113|3.874489|6.347784|7.051238|7.375474|0.169225|6.313096|4.811705|3.879855|3.734055|4.319785|5.733402|14.136205|36.858105| |1.812821|1.801066|1.931567|1.756335|1.594870|2.868374|1.961522|1.332753|1.238459|1.264103|1.384054|1.750799|2.339954|2.243123|4.281854|4.136042|2.738074|3.211955|5.282342|5.534191|5.011590|0.124276|4.295274|3.540057|3.011257|2.943656|3.336622|4.101964|8.190544|13.258541|36.858105| |1.952252|1.915866|2.046913|1.831337|1.661433|3.016102|2.028066|1.379704|1.273859|1.292949|1.418358|1.805115|2.390316|2.408398|4.711633|4.368194|2.905293|3.354523|5.438503|5.734959|4.807958|0.121821|3.834036|3.175209|2.681755|2.598998|2.924415|3.598650|7.668596|8.236923|14.183744|36.858105| |2.344245|2.310545|2.511639|2.192643|1.953609|3.554812|2.341139|1.574334|1.437786|1.460977|1.622968|2.146197|2.811595|3.080341|6.182126|5.587814|3.875924|4.678385|7.268393|8.522020|6.741290|0.167682|4.582491|3.647908|2.943804|2.790980|3.148450|4.055306|10.940370|7.465019|7.467386|11.040195|388.023441| |17.559653|8.993156|5.785235|4.485083|4.890476|12.665342|5.328064|3.790071|3.006521|2.740869|3.087811|3.380967|3.837155|4.772101|8.721316|6.491303|3.076536|3.034161|5.967627|3.502219|2.353804|0.071369|2.095694|2.090833|1.867159|1.704454|1.706608|1.871413|2.134764|1.871340|1.763387|1.884817|15.894450|0.500000| |17.552828|8.986743|5.801109|4.479973|4.862590|12.525810|5.293896|3.802208|3.001739|2.718181|3.051805|3.387630|3.849122|4.794697|8.912756|6.457366|3.049886|2.840624|5.301695|3.323404|2.183724|0.064416|1.944377|1.900425|1.710302|1.591465|1.616673|1.773379|2.012763|1.768378|1.685553|1.818895|15.292958|0.301461|0.500000| |17.679914|9.007271|6.773127|4.577001|4.423985|10.229592|4.680097|3.178491|2.599270|2.459382|2.815522|3.521110|4.006396|6.532680|14.001370|8.001435|3.812956|3.650192|6.913958|4.163306|2.696550|0.081016|2.319785|2.245173|1.969567|1.810779|1.848776|2.069600|2.458178|2.106596|1.991516|2.173953|18.937552|0.299501|0.299896|0.500000| |4.307223|5.037852|4.159400|4.694208|7.013106|13.751958|12.135120|17.854825|8.659832|5.779521|5.854997|3.743751|4.318201|3.153993|5.069203|5.004963|2.338540|2.189933|4.153256|2.584077|1.742073|0.050772|1.651284|1.670337|1.568379|1.469443|1.456330|1.536302|1.576463|1.424126|1.337823|1.392581|11.304818|0.120937|0.123065|0.096715|0.500000| |2.701177|3.061223|2.833992|3.309590|4.212254|6.954138|7.977931|8.845433|17.793431|8.481627|5.809797|3.031258|3.781184|2.327433|3.758827|3.925807|1.900776|1.794802|3.369067|2.166724|1.482786|0.042746|1.441626|1.471387|1.414822|1.340473|1.317875|1.362864|1.348769|1.238530|1.163927|1.196465|9.527039|0.075933|0.076020|0.065501|0.197968|0.500000| |2.405899|2.846510|2.863566|3.587363|4.198393|6.143433|7.982613|5.813344|8.481227|17.795233|8.849613|3.666291|4.853709|2.395625|3.761068|4.250764|2.053813|1.921491|3.586779|2.311150|1.574039|0.044906|1.562165|1.601721|1.563227|1.493251|1.461312|1.492231|1.412019|1.297241|1.205186|1.226946|9.784283|0.066140|0.065533|0.060240|0.122836|0.194712|0.500000| |3.020555|3.903547|4.294613|6.372448|6.879172|8.339405|12.100352|5.848873|5.778629|8.677570|17.855324|7.392328|9.452585|3.430771|5.066484|6.287223|2.863778|2.600697|4.873418|3.012218|1.995995|0.056854|1.972705|2.010100|1.934013|1.836351|1.808235|1.869253|1.744164|1.571868|1.439081|1.468656|11.988594|0.080500|0.079271|0.075955|0.125752|0.122861|0.198710|0.500000| |3.440564|3.792628|4.797506|3.958223|3.155173|5.510360|3.546499|2.252413|2.002128|2.075324|2.424986|3.963639|5.052312|7.445992|13.712692|16.511544|17.624513|8.848873|10.875766|9.774671|4.663066|0.121070|3.795703|3.231532|2.740783|2.633054|2.913755|3.520691|3.989625|3.144094|2.820492|3.084440|29.860648|0.083891|0.086053|0.108355|0.062139|0.050254|0.053185|0.071788|0.500000| |2.961825|3.422076|4.437626|4.108644|3.186377|5.259488|3.657965|2.273162|2.056968|2.196220|2.598627|4.601075|6.303997|5.983003|9.238162|17.052101|17.619769|8.889227|11.135647|9.482920|4.673241|0.117871|4.259991|3.651713|3.171846|3.102471|3.454062|4.095566|3.731368|3.036316|2.632434|2.735373|24.938688|0.074344|0.074271|0.088373|0.061154|0.051274|0.056878|0.079615|0.299655|0.500000| |2.550440|2.709722|3.185821|2.839439|2.390718|4.161572|2.821185|1.831080|1.671629|1.743313|1.987598|2.934588|3.940309|4.146344|7.611645|8.738612|7.605118|9.373919|10.858238|26.028891|9.014814|0.181675|6.542486|4.631553|3.697332|3.615708|4.339193|6.114547|7.156693|5.025628|4.079287|4.269873|43.867551|0.065913|0.064204|0.078636|0.050270|0.042554|0.045576|0.059025|0.210822|0.205134|0.500000| 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|1.603422|1.716886|1.902929|1.898998|1.710944|2.889068|2.180846|1.447131|1.388707|1.483995|1.629547|2.044977|2.913196|2.069134|3.528488|4.129487|2.560715|2.913277|5.149596|4.270618|3.536231|0.091224|4.929895|5.641383|8.916880|17.716550|8.900098|5.644741|3.083694|3.144171|2.578024|2.292056|17.198397|0.043888|0.041113|0.046146|0.038832|0.035951|0.040313|0.048860|0.064667|0.075848|0.084366|0.124182|0.214724|0.500000| |1.633291|1.743275|1.954236|1.919336|1.704335|2.888516|2.145639|1.419850|1.352420|1.439194|1.589294|2.074085|2.961813|2.190262|3.782521|4.445121|2.902849|3.228333|5.308445|5.078847|4.075429|0.096460|5.631103|4.959785|5.651689|8.901793|17.713524|8.934611|3.707076|3.808859|3.086207|2.721062|20.349320|0.043969|0.042122|0.047611|0.038275|0.034960|0.038891|0.047650|0.074893|0.088504|0.107400|0.107642|0.124127|0.214544|0.500000| 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