Version2.1 2021-01-12T10:03:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)Nc4c(c5c(s4)CCC5)C#N)C(F)(F)F C01058459 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)Nc4c(c5c(s4)CCC5)C#N)C(F)(F)F C01[X(C22H14F3N5O1S1)] 132 C1 512 N#Cc1c(sc2c1CCC2)NC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccccc1 N#Cc1c(sc2c1CCC2)NC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccccc1 FC(F)(F)c1cc(nc2n1ncc2C(=O)Nc3sc4CCCc4c3C#N)c5ccccc5 InChIKey=RXYUJGZBERCIFR-UHFFFAOYSA-N InChI=1S/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31) InChI=1/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31)/f/h29H c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)Nc4c(c5c(s4)CCC5)C#N)C(F)(F)F C01[X(C22H14F3N5O1S1)] 132 C01 512 N#Cc1c(sc2c1CCC2)NC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccccc1 N#C[C]1[C](SC2=[C]1CCC2)NC(=O)[C]1[CH][N][N]2[C]1[N][C]([CH]=C2C(F)(F)F)[C]1[CH][CH][CH][CH][CH]1 FC(F)(F)C1=C[C]([N][C]2[C]([CH][N]N12)C(=O)N[C]3SC4=C(CCC4)[C]3C#N)[C]5[CH][CH][CH][CH][CH]5 InChIKey=RXYUJGZBERCIFR-UHFFFAOYSA-N InChI=1S/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31) InChI=1/C22H14F3N5OS/c23-22(24,25)18-9-16(12-5-2-1-3-6-12)28-19-15(11-27-30(18)19)20(31)29-21-14(10-26)13-7-4-8-17(13)32-21/h1-3,5-6,9,11H,4,7-8H2,(H,29,31)/f/h29H 3134.2072531206 -1884.1851652 1-A 20730.5666 116 396 512 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98528 -26.36861 -26.36123 -26.36114 -20.54721 -15.70673 -15.62881 -15.61695 -15.59893 -15.57272 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8.5470 6.9593 10.1422 4.9379 5.2872 3.0019 4.7321 6.7338 3.6257 6.1061 7.0915 3.8743 6.0739 8.3121 7.3776 8.7288 6.9015 8.1743 12.2016 7.4065 8.9887 8.1851 2.9119 9.7168 5.0889 4.9848 2.0177 3.9759 4.7591 13.4678 8.6689 7.4347 9.0689 4.1070 7.0769 7.5202 4.3109 3.5583 3.1291 5.1048 6.1517 7.1369 6.7332 1.8913 9.6981 6.0406 7.3099 6.6444 2.2221 4.8554 2.2702 8.3152 8.4100 1.2570 2.4901 1.5958 1.5598 6.4959 2.1873 2.5223 1.4230 2.1319 6.0744 1.3623 2.8794 1.3557 4.7197 2.4225 1.8523 3.8885 2.0544 2.1520 3.6318 1.4800 2.4186 1.1638 2.0340 1.6668 1.3857 1.2554 6.5267 3.4372 5.2094 3.0447 10.7182 2.3615 2.4958 3.1023 3.2711 1.7765 1.4601 1.5715 5.6482 5.2258 6.7770 2.3622 4.3176 1.1022 1.1040 3.9618 1.1162 2.5261 3.0443 3.8233 6.7903 5.8748 8.3268 5.0941 8.6212 9.8219 12.6946 1.0663 1.0662 1.0759 1.0980 1.0880 1.1070 1.0873 1.0908 1.0942 1.0976 1.0949 1.0985 1.0932 1.0784 0.0008 0.0017 0.0027 0.0036 0.0196 0.0152 0.0380 0.0334 0.0315 0.0758 0.0435 0.0494 0.0295 0.0699 0.1299 0.0774 0.1449 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1674.93 1701.51 1724.13 1765.11 1814.70 1832.42 1844.15 1884.67 1912.41 1932.51 1934.67 1937.82 1968.40 1996.31 2002.02 2017.35 2019.35 2026.83 2081.55 2095.18 2110.70 2116.76 2131.70 2133.55 2214.47 2237.32 2244.96 2315.82 2328.95 2347.26 2366.71 2383.60 2391.94 2412.51 2497.90 2515.40 2539.87 2570.60 2576.75 2600.42 2680.98 2826.44 3709.43 4612.73 4615.82 4650.09 4675.84 4680.84 4723.18 4840.01 4856.77 4872.28 4885.36 4915.55 4934.91 4997.94 5561.64 0.355684 0.380456 0.381401 0.296830 -1883.829481 -1883.804709 -1883.803765 -1883.888335 2.836492D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)Nc4c(c5c(s4)CCC5)C#N)C(F)(F)F C01058459 RHF 6-31G(d) (6D,10F) C1 453.087117 |X|Y|Z| 125.389282 68.521006 17.690117 53.366856 25 6 7 16 20 4 1 |36.858105| |13.733865|36.858105| |7.935875|13.788495|36.858105| |6.843752|7.911242|13.658554|36.858105| |7.944851|6.882635|7.931663|13.685485|36.858105| |13.761306|7.941498|6.870966|7.902209|13.760747|36.858105| 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|1.440099|1.597186|1.711400|1.620374|1.456787|1.384647|1.709436|1.576279|1.622088|2.480481|2.014709|2.628856|2.303596|2.153045|2.557084|2.752642|4.945877|4.373236|4.177390|5.007345|8.023074|8.073850|33.183103|12.253823|36.858105| |1.443948|1.598035|1.734893|1.665319|1.492613|1.402968|1.788310|1.664203|1.739124|2.694736|2.173301|2.769327|2.546473|2.426389|2.835246|3.040930|5.250310|5.096379|5.000199|6.998239|12.657556|8.089328|34.307558|7.618595|12.265570|36.858105| |1.607836|1.777981|1.998244|1.982435|1.753398|1.599010|2.235510|2.116927|2.307401|3.752887|2.990172|3.551261|3.807210|3.851192|4.195363|4.470779|6.739457|8.984376|7.800556|13.317528|7.443653|5.183038|34.223603|3.864595|4.024813|5.676549|36.858105| |1.524954|1.668191|1.870199|1.881651|1.681924|1.530512|2.131586|2.059707|2.274425|3.674809|2.831933|3.332107|3.540282|3.789347|4.212627|3.875136|5.810034|7.210248|5.496469|7.417301|5.249295|3.968820|26.748635|3.173312|3.367576|4.546568|16.729593|53.358707| |2.491240|2.558020|3.043735|3.762907|3.553340|2.836594|4.982902|7.575949|12.585221|10.512117|5.097888|6.065762|4.109071|4.603435|9.011933|3.131573|5.064986|3.740498|2.294307|2.063822|1.803858|1.782590|14.625524|1.568616|1.481341|1.594002|2.108491|2.886995|36.858105| |2.574953|2.563249|2.976625|3.741469|3.771661|3.017104|4.601087|7.059204|8.211325|7.270766|4.064785|5.272358|3.309431|3.524262|6.214291|2.660157|4.434345|3.198639|2.012908|1.823464|1.621357|1.613985|13.134805|1.438964|1.359109|1.447111|1.848210|2.522541|14.428760|97.533100| |2.253455|2.305647|2.698253|3.250749|3.104661|2.542664|4.150569|5.608180|8.155718|8.920364|4.538916|5.299159|3.900693|4.556268|8.823636|3.008134|4.782336|3.707049|2.276183|2.077609|1.806385|1.763919|14.278341|1.550588|1.480460|1.603662|2.160885|3.002412|14.512111|20.149106|97.533100| |2.254435|2.335315|2.744876|3.251093|3.038061|2.506030|4.152066|5.611617|8.152597|8.930192|4.557431|5.309632|3.916247|4.570022|8.830823|3.026231|4.872204|3.672690|2.264252|2.052775|1.793677|1.764094|14.365564|1.554863|1.471523|1.591167|2.111433|2.907253|14.514412|20.149415|20.079832|97.533100| |17.718347|8.906211|5.646006|4.936875|5.649191|8.919352|3.565036|3.057998|2.527991|3.231931|2.587844|4.297830|2.249066|1.992316|2.772917|2.202271|4.280774|2.604791|1.794180|1.593482|1.519852|1.623245|13.436905|1.514213|1.370033|1.364569|1.491702|1.927855|2.195211|5.122738|4.519221|4.521515|0.500000| |8.906321|17.724980|8.947180|5.637036|4.957598|5.646881|4.132256|3.243511|2.726736|3.666669|3.124665|5.408691|2.743676|2.322090|3.127396|2.798904|5.751617|3.215154|2.226504|1.925018|1.839923|2.011701|17.293079|1.858817|1.638477|1.620969|1.756527|2.229095|2.277872|5.090888|4.669465|4.756264|0.214647|0.500000| |5.643420|8.915489|17.759660|8.927116|5.651308|4.954314|7.156455|4.685608|3.867733|5.445522|5.162465|10.574285|4.231391|3.309004|4.388349|4.248126|9.125634|4.462586|2.932874|2.425047|2.234811|2.431617|22.167627|2.149790|1.880300|1.905925|2.197866|2.765164|2.978227|6.359545|5.977676|6.155086|0.124094|0.215237|0.500000| |5.667715|4.959119|5.629899|8.857577|17.738187|8.987853|6.926719|7.075529|4.798488|5.273750|3.871995|6.494931|3.029941|2.767078|4.171365|2.667049|4.847875|3.082785|2.003656|1.771300|1.620891|1.675047|13.972660|1.512419|1.394463|1.438117|1.712063|2.256861|3.994702|10.018591|7.810417|7.437852|0.124639|0.107639|0.123938|0.500000| |8.909982|5.644456|4.951536|5.633604|8.933146|17.724235|4.099716|3.806184|3.009345|3.622929|2.764098|4.532854|2.324776|2.114408|3.053553|2.172187|4.064264|2.572041|1.731802|1.548180|1.451767|1.519248|12.487829|1.401521|1.288246|1.304851|1.479654|1.939241|2.654640|6.495212|5.415817|5.290975|0.214762|0.124075|0.107557|0.217649|0.500000| |3.773289|3.744894|4.606779|6.829071|6.988303|4.723868|8.668644|17.846724|9.122029|7.880144|5.063714|7.746669|3.722858|3.543604|5.781290|3.038002|5.288391|3.474880|2.187707|1.928579|1.727716|1.758968|14.724510|1.565255|1.450698|1.522740|1.894555|2.522092|6.993689|18.139225|11.726892|11.777232|0.087617|0.086810|0.114123|0.248814|0.118162|0.500000| |1.994738|2.196361|2.608264|2.773867|2.395010|2.064010|3.486435|3.518011|4.355063|8.351876|5.858318|5.677044|8.505287|17.771058|12.712175|6.275488|8.080777|8.893451|4.579926|4.051786|3.116492|2.891754|24.066252|2.359072|2.244884|2.590359|4.465228|6.191462|3.891007|6.909712|8.955359|8.992319|0.049920|0.057750|0.078848|0.066606|0.052499|0.082783|0.500000| |1.985175|2.231450|2.618587|2.642367|2.256424|1.994429|3.147813|2.931531|3.287627|5.829740|4.917398|5.331083|7.575491|7.296267|6.676971|9.284461|10.861072|26.034119|9.450226|7.398138|4.796874|4.293541|37.297978|3.209653|3.010619|3.601081|7.613648|8.838178|2.849005|5.410412|6.498047|6.323643|0.050062|0.060073|0.081538|0.061062|0.050422|0.070028|0.232838|0.500000| |1.631278|1.837750|1.953924|1.803318|1.606990|1.540861|1.868089|1.682717|1.697974|2.584017|2.150854|2.889817|2.416261|2.171157|2.590973|2.963266|5.652194|4.456529|4.217134|4.322207|5.951326|8.746291|41.280163|17.564005|8.650573|5.647167|3.339999|3.818650|1.524089|3.166169|3.387373|3.374880|0.043192|0.053264|0.060397|0.042132|0.039517|0.042962|0.060997|0.081446|0.500000| |1.566544|1.763828|1.886875|1.750735|1.557138|1.486030|1.830853|1.664092|1.693784|2.587651|2.137201|2.832087|2.425702|2.208977|2.624088|2.963555|5.583988|4.503523|4.286810|4.495759|6.312217|8.860705|40.351069|17.526460|8.641791|6.177205|3.476029|3.962868|1.529004|3.164742|3.377314|3.434627|0.041395|0.050941|0.058481|0.040950|0.038128|0.042467|0.062816|0.082518|0.302679|0.500000| |1.424788|1.573539|1.677744|1.590506|1.437175|1.370361|1.669483|1.539272|1.578270|2.400650|1.946167|2.554967|2.204128|2.059222|2.463698|2.607856|4.687808|4.098561|3.813634|4.475291|6.517392|6.552009|29.974306|8.802010|17.574113|8.801691|3.718364|4.319573|1.442903|2.989118|3.261025|3.202776|0.037743|0.044829|0.050906|0.038247|0.035499|0.039455|0.059308|0.079010|0.225540|0.175629|0.500000| |1.349479|1.488955|1.584454|1.501647|1.358691|1.297244|1.576606|1.462655|1.503291|2.279681|1.834160|2.400787|2.073485|1.957148|2.350501|2.429881|4.372321|3.785194|3.474746|4.062934|5.822201|5.846189|27.292566|8.644473|17.584694|8.641452|3.446401|4.061146|1.383089|2.868959|3.104475|3.106178|0.035820|0.042504|0.048088|0.036184|0.033652|0.037607|0.056712|0.073112|0.189386|0.219831|0.302981|0.500000| |1.382593|1.525371|1.654931|1.594435|1.432962|1.346507|1.715820|1.609620|1.689607|2.611558|2.084094|2.642187|2.436766|2.358926|2.768808|2.859305|4.906771|4.743107|4.472449|6.076013|8.876286|6.349824|30.092818|6.176955|8.646347|17.526599|5.352929|6.080217|1.560577|3.187687|3.523625|3.538752|0.036327|0.042924|0.050373|0.038453|0.034859|0.041018|0.070625|0.094326|0.129683|0.158852|0.175613|0.219712|0.500000| |1.390006|1.526893|1.654731|1.601752|1.445384|1.358060|1.721995|1.614510|1.692823|2.613292|2.085070|2.648994|2.429668|2.349121|2.764624|2.836935|4.827842|4.745579|4.435992|6.190040|8.756075|5.989431|29.015198|5.643844|8.648602|17.563850|5.681032|6.497406|1.562695|3.194424|3.571129|3.497107|0.036525|0.042819|0.050075|0.038883|0.035225|0.041146|0.070038|0.095997|0.129595|0.129646|0.225203|0.189220|0.303044|0.500000| 1881.946544 -10700.541492 4016.344046 -216.141781 -5018.392684 3134.207479 -1884.185205 2.001190 40D8900000000006 450EA36217C149A7 4490E76242125D9A 41F43EFE73000005 B7E16C2614EA07FF 440C15B0FA1E2BBD