Version2.2 2021-02-21T01:52:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(cc4F)F)C#N)N C00803808 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(cc4F)F)C#N)N C01[X(C21H16F2N4O1S1)] 129 C1 471 N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1F)F)c(CSc1ccc(cc1)C)[nH]n2 N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1F)F)c(CSc1ccc(cc1)C)[nH]n2 Cc1ccc(SCc2[nH]nc3OC(=C(C#N)[C@H](c4ccc(F)cc4F)c23)N)cc1 InChIKey=RWZDTBWLYXBUPQ-SFHVURJKSA-N InChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1 InChI=1/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1/f/h26H Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(cc4F)F)C#N)N C01[X(C21H16F2N4O1S1)] 129 C01 471 N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1F)F)c(CSc1ccc(cc1)C)[nH]n2 N#CC1=C(N)O[C]2[C]([C](CS[C]3[CH][CH][C]([CH][CH]3)C)[NH][N]2)[C@H]1[C]1[CH][CH][C]([CH][C]1F)F C[C]1[CH][CH][C]([CH][CH]1)SC[C]2N[N][C]3OC(=C(C#N)[C@H]([C]4[CH][CH][C](F)[CH][C]4F)[C]23)N InChIKey=RWZDTBWLYXBUPQ-SFHVURJKSA-N InChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1 InChI=1/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1/f/h26H 2771.5599449284 -1693.5572443 1-A 14322.7060 106 365 471 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95669 -26.32876 -26.32074 -20.64983 -15.65327 -15.60203 -15.59600 -15.55899 -11.38858 -11.34258 -11.34048 -11.33055 -11.30358 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2461.66 2529.86 2568.70 2589.07 2600.10 2620.54 2631.76 2646.26 3691.21 4612.12 4682.51 4684.41 4693.87 4727.61 4799.90 4832.20 4835.14 4871.34 4871.76 4875.41 4904.05 4920.29 5498.05 5637.33 5668.84 0.361278 0.385518 0.386462 0.300839 -1693.195967 -1693.171726 -1693.170782 -1693.256405 2.871809D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(cc4F)F)C#N)N C00803808 RHF 6-31G(d) (6D,10F) C1 410.101290 |X|Y|Z| 99.096700 58.999661 31.962154 57.171763 23 6 7 8 16 19 2 1 1 |36.858105| |12.611806|36.858105| |7.541750|13.716249|36.858105| |5.008290|7.888361|13.750752|36.858105| |4.417166|6.797805|7.918715|13.727679|36.858105| |5.014271|7.887060|6.896626|7.957485|13.701218|36.858105| |7.554051|13.689755|7.983663|6.898451|7.920199|13.777617|36.858105| |3.124600|4.153616|4.698864|6.895684|10.677336|6.900547|4.703134|388.023441| |2.847795|3.625637|3.999252|5.306988|6.854875|5.385211|4.034822|73.958993|36.858105| 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|17.534105|8.856477|6.114042|4.391294|3.971523|4.504543|6.425939|20.670005|2.773922|2.279547|2.039069|1.814576|2.490719|2.845459|0.059323|2.882860|1.591966|1.718726|1.992384|0.057291|2.102519|1.951401|1.977669|2.179359|2.403677|2.346764|5.642143|4.818521|1.620368|2.090160|1.948223|0.500000| |17.566817|8.840705|5.704262|4.222691|3.954976|4.674836|6.985474|20.622247|2.611460|2.170931|1.942502|1.743175|2.404799|2.737788|0.057435|2.776927|1.530898|1.643925|1.888824|0.054969|1.939651|1.782342|1.773499|1.923823|2.129652|2.135700|5.234090|4.198072|1.552542|2.006863|1.880769|0.302187|0.500000| |17.580649|8.836431|7.172847|4.725139|3.952286|4.180008|5.600102|20.602236|2.631088|2.192584|1.937270|1.755893|2.455951|2.811591|0.059812|2.784534|1.517667|1.613169|1.850996|0.052896|1.912325|1.787466|1.788681|1.921278|2.082514|2.073676|4.944504|4.217066|1.508329|1.938514|1.864529|0.301953|0.301580|0.500000| |6.985264|8.913205|17.706735|8.947262|5.645407|4.963515|5.660603|27.693490|3.436242|2.775797|2.346171|2.125448|3.047128|3.610499|0.079011|3.286864|1.753009|1.848018|2.155980|0.060647|2.210912|2.069868|2.040649|2.147344|2.307659|2.344369|5.498737|4.614705|1.683692|2.126626|2.123961|0.161440|0.145478|0.217919|0.500000| |4.088088|5.628617|8.923131|17.727446|8.919782|5.653497|4.966066|46.814318|5.198686|4.005527|3.123831|2.818823|4.200228|5.338545|0.123386|4.175897|2.161496|2.257360|2.695602|0.074933|2.673255|2.466291|2.338633|2.383167|2.564559|2.731308|6.373935|4.929692|1.985654|2.452089|2.560950|0.102151|0.097503|0.112438|0.216290|0.500000| |4.092735|5.626390|4.965219|5.655095|8.912976|17.728640|8.928938|46.906908|5.334495|3.940639|3.381393|2.807082|3.771398|4.519580|0.091326|4.265352|2.359742|2.634864|3.264467|0.101874|3.151754|2.637477|2.451649|2.629278|3.130850|3.522014|9.729528|5.294252|2.406839|3.012351|2.767077|0.105440|0.110817|0.096296|0.107719|0.124243|0.500000| |7.008303|8.904991|5.661595|4.964084|5.644441|8.955192|17.702157|27.715173|3.475692|2.754546|2.450205|2.120769|2.871297|3.323056|0.068300|3.330509|1.854269|2.039197|2.416558|0.072546|2.460470|2.168746|2.115238|2.323198|2.695787|2.790910|7.254799|4.911809|1.918798|2.462486|2.237588|0.175527|0.206252|0.141678|0.124205|0.107727|0.216327|0.500000| |2.897831|3.659986|3.817157|4.760779|6.338831|5.719921|4.262347|56.054540|17.661148|8.998644|6.892729|4.708697|5.954650|7.732044|0.139211|6.515692|3.559075|4.175848|6.222354|0.184668|6.002843|4.504613|3.846666|3.965044|4.844243|6.367334|16.468406|7.272907|3.475771|4.074429|3.869978|0.079556|0.074495|0.072899|0.090231|0.122423|0.168020|0.104576|0.500000| |2.999308|3.817876|4.380666|5.838786|6.678995|5.086959|4.038411|56.287907|17.593143|8.943133|5.889502|4.565169|6.371861|9.026058|0.175792|6.208724|3.209750|3.510131|4.731590|0.125279|4.830179|4.203086|3.739909|3.725105|4.125120|4.770430|10.576948|7.079771|2.909280|3.443667|3.566852|0.082005|0.074672|0.077683|0.106034|0.164627|0.130937|0.095216|0.302069|0.500000| |1.765614|1.988469|2.078196|2.324437|2.510019|2.357776|2.102578|20.333237|3.878888|4.634410|5.982018|5.424220|5.814324|5.496761|0.094616|9.618814|5.956643|6.751938|6.922081|0.140725|8.942207|17.732132|8.980994|5.696369|4.959078|5.713094|9.605401|9.631921|5.438492|5.993640|6.451850|0.049962|0.046090|0.046502|0.054170|0.065289|0.067034|0.055171|0.110242|0.106991|0.500000| 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