Version2.2 2021-02-11T03:22:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(c(c1)N2[C@@H]3CS(=O)(=O)C[C@H]3N=C2SCc4cccc(c4)F)OC C32639863 RHF 6-31G(d) (6D,7F) COc1ccc(c(c1)N2[C@@H]3CS(=O)(=O)C[C@H]3N=C2SCc4cccc(c4)F)OC C01[X(C20H21F1N2O4S2)] 144 C1 485 COc1ccc(c(c1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SCc1cccc(c1)F)OC COc1ccc(c(c1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SCc1cccc(c1)F)OC COc1ccc(OC)c(c1)N2[C@@H]3C[S](=O)(=O)C[C@H]3N=C2SCc4cccc(F)c4 InChIKey=UPZCXRSHBYKEEV-SJLPKXTDSA-N InChI=1S/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 InChI=1/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 COc1ccc(c(c1)N2[C@@H]3CS(=O)(=O)C[C@H]3N=C2SCc4cccc(c4)F)OC C01[X(C20H21F1N2O4S2)] 144 C01 485 COc1ccc(c(c1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SCc1cccc(c1)F)OC CO[C]1[CH][CH][C]([C]([CH]1)N1C(=N[C@H]2[C@H]1CS(=O)(=O)C2)SC[C]1[CH][CH][CH][C]([CH]1)F)OC CO[C]1[CH][CH][C](OC)[C]([CH]1)N2[C@@H]3C[S](=O)(=O)C[C@H]3N=C2SC[C]4[CH][CH][CH][C](F)[CH]4 InChIKey=UPZCXRSHBYKEEV-SJLPKXTDSA-N InChI=1S/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 InChI=1/C20H21FN2O4S2/c1-26-15-6-7-19(27-2)17(9-15)23-18-12-29(24,25)11-16(18)22-20(23)28-10-13-4-3-5-14(21)8-13/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m1/s1 3146.9299908575 -2072.2689523 1-A 16146.0603 114 371 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.17648 -91.96334 -26.31356 -20.60572 -20.59726 -20.54564 -20.54554 -15.60772 -15.55131 -11.35066 -11.33026 -11.31137 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398.3197 423.4244 437.4368 441.0902 473.3761 482.1803 501.1406 506.4493 528.4009 563.5794 579.8274 581.7025 612.2126 618.9473 630.0113 658.0647 671.8186 693.3498 711.1425 743.3593 755.3517 759.5725 781.8452 807.1655 813.7121 823.7680 833.0334 890.7369 899.9632 920.2554 928.5007 950.1762 983.2073 997.8869 1019.3656 1020.1004 1022.6530 1045.2817 1052.6742 1066.3888 1083.6255 1093.7400 1107.7709 1140.2208 1153.8031 1175.4328 1184.2855 1193.6822 1194.0307 1205.8307 1217.5337 1231.4674 1252.8709 1258.4071 1269.0021 1272.7684 1279.9735 1294.1224 1294.5388 1300.6900 1321.7368 1327.0481 1331.4280 1340.6331 1369.2681 1374.5312 1390.5813 1400.8957 1411.0006 1426.5629 1436.0083 1439.5069 1445.6309 1451.1057 1478.5236 1544.8267 1553.7285 1572.8540 1602.9285 1615.2876 1617.7692 1622.3856 1629.9463 1630.6620 1635.1011 1649.7729 1650.6018 1659.3771 1661.1031 1666.8933 1688.7445 1777.6181 1787.9579 1799.2011 1819.4157 1833.8456 3164.7092 3205.5189 3214.0687 3221.1182 3267.0246 3280.2632 3281.0429 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|1.723617|3.265951|2.006917|2.058239|2.226775|2.360633|2.283943|2.105636|3.144294|2.080545|0.058751|1.787082|12.004512|2.764244|2.869352|1.937196|2.140653|0.056215|3.469243|2.672159|23.963703|3.934828|5.301206|4.680678|5.316585|8.167974|14.322606|8.180992|97.533100| |2.985366|6.169534|4.595555|5.178639|7.874946|14.116713|8.147035|5.285848|9.445503|6.189255|0.214621|4.520385|25.751677|5.162700|6.328113|3.906619|4.637330|0.107258|6.763985|6.170925|37.959771|3.903671|3.258365|2.753672|2.394246|2.356116|2.654498|3.171078|5.599090|73.516695| |2.697238|5.306941|3.779731|4.499675|6.706948|8.008906|5.242133|3.984815|6.264476|4.350527|0.147164|3.495884|21.402916|4.398762|5.482705|3.221620|3.572727|0.084865|5.221247|4.412412|30.059284|3.381141|2.978438|2.519321|2.252786|2.279136|2.605303|3.046949|5.677661|24.162150|36.858105| |17.554807|16.444169|7.058133|6.721983|4.569943|3.733947|3.796382|4.774027|4.109222|2.573080|0.068913|2.464910|14.205806|3.306440|3.376210|1.945397|2.233654|0.061757|3.097318|2.666974|20.082480|2.239259|2.160754|2.120416|1.990297|1.908088|1.940648|2.058192|4.098804|5.291183|2.744379|0.500000| |17.553490|16.441533|7.041597|6.717263|4.564020|3.726494|3.786732|4.760918|4.104173|2.671241|0.071731|2.667450|15.152309|3.526827|3.639697|2.002747|2.263699|0.062610|3.032872|2.570278|18.251010|2.061130|1.944937|1.887443|1.757442|1.687588|1.730898|1.852729|3.677384|5.283048|2.724916|0.298838|0.500000| |17.648630|17.002990|5.883375|4.898110|3.610248|3.174826|3.411451|4.415237|3.862805|2.477174|0.065005|2.468686|14.203878|3.378764|3.343089|1.902505|2.169775|0.061338|2.933908|2.476604|17.947380|2.050431|1.957163|1.946141|1.820099|1.722033|1.732629|1.837698|3.642689|4.608458|2.353010|0.299963|0.300009|0.500000| |7.412397|12.436704|8.898402|17.762408|8.958815|5.656321|4.958735|5.649082|4.922891|3.102013|0.086497|2.902380|16.391350|3.674558|3.987954|2.235034|2.558508|0.068215|3.532385|3.090032|22.569134|2.442435|2.296156|2.158216|1.994680|1.947798|2.050476|2.227793|4.380053|7.459441|3.919459|0.222553|0.223168|0.145232|0.500000| |3.916318|7.453980|5.663780|8.958585|17.764583|8.928037|5.643026|4.977570|5.641066|3.645075|0.109916|3.197236|18.408624|3.953538|4.607742|2.585983|2.932186|0.074324|4.130334|3.625003|26.036377|2.797394|2.573333|2.304127|2.103390|2.098567|2.298842|2.568518|4.976892|12.517499|7.435007|0.113262|0.113193|0.089084|0.219060|0.500000| |4.860110|13.427910|8.919419|5.674584|4.976291|5.638126|8.985183|17.752931|9.962362|5.230044|0.120989|4.856750|23.976337|5.494865|5.182347|3.279331|4.250745|0.123767|5.629735|5.276393|33.388104|3.355490|2.891823|2.772601|2.391765|2.183754|2.246628|2.546791|4.536984|7.598097|3.330794|0.119925|0.119557|0.120937|0.124190|0.107989|0.500000| |2.752064|6.005320|3.785921|3.289558|3.387788|4.101229|5.259039|4.917160|8.980793|8.725263|0.173438|17.625892|56.593683|12.702626|9.749493|5.771931|6.895231|0.216192|6.540821|4.883224|24.777369|2.927806|2.413583|2.251966|1.945796|1.805916|1.890019|2.162589|3.888783|6.834493|3.039946|0.069626|0.075361|0.071726|0.078317|0.081331|0.148723|0.500000| |2.784209|5.908708|3.881505|3.607695|3.892234|4.719924|5.421866|4.734400|8.132061|8.619026|0.216848|17.634593|56.772804|10.368686|12.621673|5.315188|5.631321|0.146252|5.744359|4.381304|23.016856|2.695167|2.257515|2.068078|1.813821|1.720797|1.828477|2.087193|3.828408|8.071625|3.591666|0.070681|0.079008|0.070850|0.085819|0.094706|0.127248|0.297187|0.500000| 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|2.127820|4.378203|2.749428|2.577455|2.777175|3.320209|3.729225|3.287283|6.182900|3.886048|0.099956|3.078144|20.394206|4.690125|4.444183|3.672895|4.673588|0.126206|9.439275|6.640213|56.528926|17.655180|8.845706|7.102806|4.711648|3.963778|4.229891|5.663995|7.575764|6.143482|2.968542|0.059396|0.055208|0.055645|0.063350|0.070298|0.092969|0.084551|0.074905|0.098737|0.097364|0.500000| |2.066785|4.190907|2.700575|2.646280|2.986701|3.632345|3.785272|3.161457|6.106647|3.979261|0.110051|3.051402|20.559194|4.546439|4.652330|3.783853|4.586999|0.112878|9.531227|6.633238|56.516662|17.657503|8.843496|5.648955|4.206522|3.964420|4.736997|7.138909|8.774222|7.259698|3.603968|0.058183|0.054457|0.053278|0.065104|0.077364|0.085099|0.080157|0.075768|0.098415|0.107401|0.303109|0.500000| 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