Version2.0 2020-01-23T07:50:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)nc(s2)NC3=N[C@H](C4=C(N3)C[C@H](CC4=O)c5ccc(cc5)F)c6cc(cc(c6)F)F C22827988 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)nc(s2)NC3=N[C@H](C4=C(N3)C[C@H](CC4=O)c5ccc(cc5)F)c6cc(cc(c6)F)F C01[X(C27H19F3N4O1S1)] 159 C1 582 Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F Fc1ccc(cc1)[C@H]2CC(=O)C3=C(C2)NC(=N[C@H]3c4cc(F)cc(F)c4)Nc5sc6ccccc6n5 InChIKey=PYQHMIDWDDBICI-BZQUYTCOSA-N InChI=1S/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1 InChI=1/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1/f/h31,34H c1ccc2c(c1)nc(s2)NC3=N[C@H](C4=C(N3)C[C@H](CC4=O)c5ccc(cc5)F)c6cc(cc(c6)F)F C01[X(C27H19F3N4O1S1)] 159 C01 582 Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F Fc1cc(F)cc(c1)[C@@H]1N=C(Nc2nc3c(s2)cccc3)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)F Fc1ccc(cc1)[C@H]2CC(=O)C3=C(C2)NC(=N[C@H]3c4cc(F)cc(F)c4)Nc5sc6ccccc6n5 InChIKey=PYQHMIDWDDBICI-BZQUYTCOSA-N InChI=1S/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1 InChI=1/C27H19F3N4OS/c28-17-7-5-14(6-8-17)15-11-21-24(22(35)12-15)25(16-9-18(29)13-19(30)10-16)33-26(31-21)34-27-32-20-3-1-2-4-23(20)36-27/h1-10,13,15,25H,11-12H2,(H2,31,32,33,34)/t15-,25+/m1/s1/f/h31,34H 3738.1503689468 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0.6052 0.2332 0.8509 0.8283 0.8402 0.6977 0.6132 0.5345 0.3286 0.4439 0.2144 0.3684 0.6193 0.7629 0.3310 0.5688 0.8426 0.4300 0.8234 0.8301 0.4968 0.2228 0.4806 0.3160 0.3603 0.2390 0.6451 0.6079 0.2449 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 6 7 6 16 7 6 7 6 1 6 6 7 6 6 1 6 6 8 6 6 6 6 6 6 9 6 6 6 6 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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 1.00783 1.00783 1.00783 12924.3154 37744.7039 46351.0218 0.99998 0.00695 -0.00054 -0.00696 0.99997 -0.00346 0.00051 0.00347 0.99999 1 0.00670 0.00229 0.00187 0.13964 0.04781 0.03894 16.13 20.47 32.05 37.36 40.82 56.17 70.48 103.87 104.31 121.53 154.11 202.60 231.50 250.90 266.61 301.91 310.96 313.18 328.33 371.81 390.10 397.79 404.95 419.03 459.29 472.96 524.46 548.89 567.18 595.69 628.91 645.22 673.02 686.05 696.88 726.49 737.61 790.29 792.39 798.05 799.37 814.52 834.86 838.22 876.57 899.12 911.51 927.06 952.89 969.63 974.19 1000.92 1002.79 1023.15 1055.70 1091.86 1107.40 1112.91 1131.32 1152.24 1154.80 1178.61 1229.40 1232.74 1270.07 1297.77 1344.51 1351.38 1366.94 1373.07 1382.25 1391.83 1403.72 1406.23 1423.11 1428.16 1484.21 1539.56 1545.08 1549.58 1575.79 1578.60 1586.54 1599.01 1602.31 1608.84 1615.17 1666.17 1695.66 1708.61 1739.97 1754.49 1765.37 1775.68 1800.42 1810.41 1819.59 1822.19 1838.63 1844.73 1851.82 1897.50 1924.99 1935.59 1958.12 1993.57 1995.02 2005.35 2026.35 2042.63 2044.74 2061.39 2081.41 2094.51 2117.16 2122.91 2146.03 2167.78 2186.32 2236.56 2288.76 2315.24 2329.26 2339.89 2340.43 2350.18 2363.76 2374.49 2417.42 2444.97 2534.23 2545.55 2577.88 2606.14 2610.18 2623.58 2626.19 2680.19 2799.03 2833.25 4602.92 4612.86 4632.25 4665.29 4710.95 4734.15 4836.30 4844.06 4844.48 4854.11 4872.95 4885.68 4893.04 4894.32 4910.38 4920.74 4922.06 5554.60 5569.61 0.443320 0.470598 0.471542 0.380493 -2021.568477 -2021.541199 -2021.540255 -2021.631304 3.053798D-04 MUNgauss RevisionA2.0 retrievium 23-Jan-2020 DUDE c1ccc2c(c1)nc(s2)NC3=N[C@H](C4=C(N3)C[C@H](CC4=O)c5ccc(cc5)F)c6cc(cc(c6)F)F C22827988 RHF 6-31G(d) (6D,10F) C1 504.123168 |X|Y|Z| 136.630675 75.220126 36.013040 71.798277 32 6 7 16 27 4 1 |36.858105| |13.640814|36.858105| |7.896226|13.801796|36.858105| |6.932252|8.020621|13.728335|36.858105| |7.990156|6.883712|7.857366|13.696995|36.858105| |13.818680|7.887814|6.780181|7.910387|13.687909|36.858105| |5.162710|4.592863|5.234120|8.135321|13.752953|7.730692|53.358707| |4.178533|4.072803|5.000575|7.855500|8.709088|5.416739|20.383292|36.858105| |4.248381|4.686054|6.712107|10.865999|7.392129|4.869013|9.993545|10.861620|388.023441| |3.245852|3.147160|3.687054|5.026619|5.466119|4.029521|11.369265|13.830950|48.883612|53.358707| |2.711187|2.711816|3.191857|4.083596|4.086341|3.186120|7.224878|7.697644|41.945729|18.852689|36.858105| |2.649219|2.743930|3.321976|4.158461|3.854315|3.011171|6.252881|6.596842|46.755409|11.287575|15.242352|53.358707| |2.219324|2.311574|2.732582|3.220204|2.987400|2.453398|4.632633|4.388526|32.416513|7.127162|8.105423|17.830386|36.858105| |2.165504|2.287314|2.716874|3.132913|2.843175|2.355635|4.276586|3.969973|31.218976|6.056901|6.138990|12.642131|17.622623|0.500000| |1.987966|2.027710|2.325753|2.710639|2.620543|2.208990|4.127897|3.727493|25.292213|6.365908|7.023216|10.498403|12.532220|0.249375|36.858105| |2.031411|2.029574|2.295765|2.713367|2.720368|2.299303|4.436257|3.951228|24.629295|7.269843|8.012855|9.332892|7.692011|0.163456|14.287331|36.858105| |2.331321|2.296933|2.609821|3.194064|3.291727|2.712483|5.682023|5.236611|29.406973|11.251346|13.727781|11.082293|6.837399|0.144923|8.109974|13.755846|53.358707| |1.804994|1.784244|1.973635|2.284596|2.330483|2.030215|3.744641|3.155418|19.627952|5.515442|5.130268|6.075052|4.879488|0.115953|7.573807|12.659183|10.592092|36.858105| |1.604433|1.601634|1.765370|1.999609|2.006601|1.771892|3.125808|2.602742|16.985012|4.301185|3.900829|5.030135|4.352438|0.107823|6.617827|7.591901|6.921618|12.418330|36.858105| |1.590111|1.590699|1.754370|1.982322|1.982718|1.751762|3.076203|2.562152|16.843806|4.204433|3.814839|4.980484|4.374209|0.105684|6.345240|6.912190|6.650322|8.988915|17.542538|0.500000| 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|1.909995|2.028130|2.363723|2.617272|2.379404|2.034328|3.472090|3.055856|24.163340|4.479792|4.116475|7.155166|7.550520|0.206122|5.591021|4.188347|5.158450|3.318100|3.369057|0.100591|3.773653|5.228076|10.488271|2.677170|2.458102|2.089966|1.939035|2.032354|2.365561|3.849494|13.729813|36.858105| |1.792956|1.904163|2.188961|2.376320|2.171973|1.889997|3.123185|2.672793|20.993562|3.841121|3.356224|5.462624|5.029752|0.134491|4.150397|3.387467|4.290324|2.829036|2.916020|0.088871|3.150716|3.993660|7.800444|2.401386|2.274860|1.959427|1.803085|1.856635|2.118716|3.616911|7.990042|13.812091|36.858105| |1.817571|1.914354|2.181820|2.375416|2.199502|1.923198|3.172611|2.684425|20.584307|3.855952|3.294963|5.141117|4.398104|0.111235|3.749886|3.244803|4.250527|2.743444|2.785216|0.086481|2.864567|3.471468|6.382425|2.321899|2.242692|1.936998|1.765660|1.796418|2.033050|3.554449|6.799954|7.868338|13.838763|36.858105| 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