Version2.0 2020-08-10T01:02:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccn2c(c1)nc(c2NC(=O)c3cccc4c3OCC(=O)N4)c5cccs5 C67020731 RHF 6-31G(d) (6D,7F) c1ccn2c(c1)nc(c2NC(=O)c3cccc4c3OCC(=O)N4)c5cccs5 C01[X(C20H14N4O3S1)] 120 C1 452 O=C1COc2c(N1)cccc2C(=O)Nc1c(nc2n1cccc2)c1cccs1 O=C1COc2c(N1)cccc2C(=O)Nc1c(nc2n1cccc2)c1cccs1 O=C1COc2c(N1)cccc2C(=O)Nc3n4ccccc4nc3c5sccc5 InChIKey=SZHXDKJKPJHNKO-UHFFFAOYSA-N InChI=1S/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26) InChI=1/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26)/f/h21,23H c1ccn2c(c1)nc(c2NC(=O)c3cccc4c3OCC(=O)N4)c5cccs5 C01[X(C20H14N4O3S1)] 120 C01 452 O=C1COc2c(N1)cccc2C(=O)Nc1c(nc2n1cccc2)c1cccs1 O=C1CO[C]2[C]([CH][CH][CH][C]2C(=O)N[C]2[C]([N][C]3[CH]=[CH][CH]=CN23)C2=[CH][CH]=CS2)N1 O=C1CO[C]2[C]([CH][CH][CH][C]2C(=O)N[C]3[C]([N][C]4C=CC=CN34)c5sccc5)N1 InChIKey=SZHXDKJKPJHNKO-UHFFFAOYSA-N InChI=1S/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26) InChI=1/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26)/f/h21,23H 2663.8395957332 -1605.4322844 1-A 11510.9708 101 351 452 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96645 -20.63116 -20.55459 -20.53862 -15.64565 -15.62555 -15.60275 -15.53507 -11.37736 -11.37002 -11.33365 -11.32081 -11.30989 -11.30138 -11.29428 -11.29181 -11.26872 -11.26735 -11.26656 -11.26314 -11.25607 -11.25420 -11.25251 -11.25201 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08374 0.09995 0.12364 0.12928 0.16823 0.17647 0.19285 0.21273 0.21838 0.23055 0.23713 0.23955 0.24776 0.26564 0.27253 0.28356 0.28483 0.30306 0.30692 0.30863 0.31470 0.32188 0.32589 0.33145 0.34004 0.34674 0.35302 0.37016 0.37917 0.39093 0.39198 0.39295 0.40790 0.42629 0.43732 0.44571 0.45404 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2.98127 2.98391 2.99813 3.00576 3.01793 3.03300 3.03432 3.04998 3.07096 3.07599 3.08870 3.09551 3.11420 3.15154 3.15873 3.17718 3.19657 3.21483 3.23913 3.26317 3.28504 3.28809 3.32424 3.37122 3.38562 3.39110 3.39825 3.47030 3.54269 3.55545 3.59187 3.65383 3.67685 3.73996 3.87335 3.88836 4.37592 4.41250 4.44014 4.46563 4.50899 4.51314 4.52729 4.54970 4.55538 4.57438 4.58451 4.59362 4.65442 4.67744 4.68319 4.72082 4.78737 4.79792 4.83269 4.84930 4.88112 4.93881 4.98269 5.04877 5.06122 5.08929 5.24690 5.35207 9.84935 2.8116 2.4563 0.2756 3.7436 |XX|YY|ZZ|XY|XZ|YZ| -154.3176 -149.4335 -178.0692 4.7240 -20.7204 8.3282 |XX|YY|ZZ|XY|XZ|YZ| 6.2892 11.1732 -17.4624 4.7240 -20.7204 8.3282 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 21.9424 -25.6380 -5.3716 -31.3598 125.4237 -65.4571 -3.6452 18.6722 -9.8119 -8.0184 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -8995.4720 -4120.2431 -1371.6475 233.5313 -513.0925 -56.7054 120.6087 -65.0270 -48.9144 -2201.1758 -2085.1055 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 7 6 6 7 6 6 7 6 8 6 6 6 6 6 6 8 6 6 8 7 6 6 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 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 7653.7219 15010.6428 19379.2395 0.99998 0.00032 -0.00678 -0.00032 1.00000 0.00117 0.00678 -0.00117 0.99998 1 0.01132 0.00577 0.00447 0.23580 0.12023 0.09313 22.65 35.97 42.99 72.81 84.19 109.81 114.36 152.19 171.41 182.14 248.55 278.12 297.88 346.54 393.23 426.89 454.92 479.88 505.30 520.24 551.89 594.10 609.91 689.54 693.76 745.82 789.87 797.39 824.67 846.01 882.12 890.76 899.06 902.56 911.22 930.10 954.72 967.89 995.39 1049.08 1099.97 1137.47 1154.63 1158.46 1161.64 1197.37 1198.92 1221.62 1222.95 1266.93 1275.08 1315.66 1331.11 1354.60 1395.96 1418.41 1423.07 1458.32 1508.81 1519.29 1534.00 1558.57 1574.21 1605.13 1610.99 1616.59 1640.41 1647.48 1675.75 1724.77 1746.39 1769.79 1786.10 1809.28 1828.63 1890.03 1897.21 1969.29 1970.48 1981.38 2000.14 2002.34 2042.00 2052.86 2134.19 2148.42 2168.38 2200.03 2211.50 2213.47 2287.79 2324.55 2341.63 2347.95 2375.58 2396.15 2431.38 2444.21 2486.60 2514.32 2586.71 2598.38 2612.14 2677.78 2806.49 2885.55 4662.38 4836.36 4843.66 4863.99 4879.84 4888.49 4898.79 4915.65 4936.17 4939.38 4951.68 4972.21 5549.30 5575.78 0.337466 0.358120 0.359064 0.284658 -1605.094818 -1605.074164 -1605.073220 -1605.147626 2.495589D-04 MUNgauss RevisionA2.0 retrievium 10-Aug-2020 DUDE c1ccn2c(c1)nc(c2NC(=O)c3cccc4c3OCC(=O)N4)c5cccs5 C67020731 RHF 6-31G(d) (6D,10F) C1 390.078662 |X|Y|Z| 84.599055 57.858233 31.724062 53.749342 26 6 7 8 16 20 4 1 1 |36.858105| |13.283060|36.858105| |7.926776|14.190637|36.858105| |6.984417|8.142199|13.926146|53.358707| |7.968754|6.875907|7.921115|18.929101|36.858105| |14.137019|7.880213|6.828719|10.804228|13.352389|36.858105| |5.235121|4.695412|5.431805|11.717000|14.631365|7.702151|53.358707| |4.269720|4.265481|5.395667|11.885729|8.969146|5.393440|19.051850|36.858105| |4.663548|5.189000|7.622485|18.793867|8.665667|5.374004|11.570221|13.987850|36.858105| |3.727264|4.365754|6.281808|10.648754|5.383584|3.967450|7.178802|7.566700|13.647617|53.358707| |3.361539|4.006227|5.508972|8.109314|4.356108|3.447856|5.695510|5.422017|7.874643|19.017763|36.858105| |3.562578|4.252465|5.707495|8.104408|4.460377|3.613078|5.674675|5.073730|6.923306|11.581668|15.902155|73.516695| |2.707090|3.176192|4.041638|5.628599|3.270406|2.731032|4.352848|3.959068|5.044898|10.518727|12.612974|14.393398|36.858105| |2.452629|2.860101|3.475066|4.668920|2.812877|2.435273|3.713296|3.223347|3.907115|7.023968|7.751699|12.439659|13.656338|36.858105| 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|1.959798|2.230411|2.557255|3.390826|2.146312|1.929522|2.849554|2.376140|2.718896|4.469959|4.151871|7.171392|5.623381|8.939977|17.736970|8.927856|5.663134|4.960467|6.514399|3.204752|3.309640|4.992029|5.682290|2.298304|1.998653|1.943453|2.160457|18.446363|0.049910|0.061213|0.080731|0.048832|0.088712|0.214404|0.500000| |1.775648|1.996862|2.284846|3.081326|1.970546|1.765157|2.656675|2.231754|2.512636|4.177346|3.543426|5.641681|4.921492|5.648518|8.884972|17.709374|8.950789|5.644368|7.562455|4.028692|4.776480|7.074230|9.718134|2.214807|1.941265|1.925689|2.175708|18.346859|0.045330|0.054544|0.071388|0.045005|0.088739|0.123998|0.214399|0.500000| |2.198091|2.399181|2.837536|4.190071|2.709452|2.299274|3.849691|3.426084|3.713168|6.186099|3.946130|5.629071|4.348085|3.405150|3.232876|3.736065|5.112488|5.890724|16.839941|17.692001|8.966375|13.169325|7.985078|3.586411|3.050376|3.028850|3.528576|31.249648|0.054688|0.062169|0.084289|0.058652|0.163990|0.081615|0.076164|0.092541|0.500000| |2.103237|2.285160|2.713512|4.061657|2.635736|2.217505|3.814854|3.478682|3.711277|6.335641|4.347938|6.177444|5.065247|3.965585|3.785157|4.418576|6.131847|7.004496|16.466455|17.554621|8.932855|11.801547|8.888079|3.823991|3.217794|3.315577|4.132401|38.000964|0.052309|0.059058|0.080621|0.056790|0.157957|0.093121|0.087689|0.107156|0.300173|0.500000| |1.750870|1.950347|2.233545|3.061350|1.972335|1.757081|2.689036|2.271372|2.525600|4.196585|3.249654|4.953515|4.247063|4.008518|4.733797|7.177338|9.133970|5.788792|9.265141|5.746356|9.476947|13.721501|26.007741|2.289270|2.015141|2.017916|2.296841|19.213382|0.044638|0.052833|0.068918|0.044972|0.095070|0.091023|0.111771|0.213676|0.129873|0.139867|0.500000| |3.058371|2.829795|3.128566|5.480239|4.794260|3.848961|9.686037|6.838121|4.594919|5.024407|3.124087|5.393258|2.626082|2.288505|2.006942|1.957558|2.151042|2.513624|4.890290|2.615400|2.166852|3.564878|2.760372|8.964634|17.774510|8.570491|5.729904|37.758825|0.075095|0.067823|0.078688|0.109453|0.098403|0.063457|0.051185|0.049347|0.074696|0.076687|0.050978|0.500000| |2.179298|2.102201|2.320395|3.783922|2.979920|2.535931|5.077788|4.070161|3.236079|4.023845|2.636285|4.469334|2.378886|2.110120|1.911498|1.903703|2.089019|2.359806|4.567811|2.602317|2.186438|3.665568|2.743335|5.714052|8.597359|17.745620|8.923024|37.734771|0.055026|0.052343|0.061304|0.070907|0.082284|0.057513|0.048988|0.048703|0.073887|0.079807|0.051045|0.200925|0.500000| |2.024710|2.041737|2.320254|3.708883|2.705850|2.270299|4.364072|3.848046|3.335422|4.563566|3.067500|5.000365|2.913213|2.548483|2.335092|2.375749|2.656240|2.987869|5.789305|3.466134|2.840587|4.699792|3.503717|5.396080|5.685390|8.764162|17.787842|55.355567|0.050806|0.051478|0.063675|0.061113|0.096446|0.067486|0.058898|0.060442|0.095096|0.115203|0.064251|0.122417|0.203609|0.500000| 1603.655139 -9098.717019 3411.221614 -185.431852 -4269.272117 2663.839787 -1605.432330 2.001108 40C6B20000000004 445C3ADEA9A6A8E4 43E1E36712C9EC4A 41FA36E612FFFFFF C010000000000000 443BB33EEA84CCE7