Version2.0 2020-02-16T09:01:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(c1cccc(c1)C)c2c(c([nH+]cn2)Nc3cc(c(cc3C)[C@H](C#N)c4ccc(cc4)Cl)Cl)N C40661704 RHF 6-31G(d) (6D,7F) CCN(c1cccc(c1)C)c2c(c([nH+]cn2)Nc3cc(c(cc3C)[C@H](C#N)c4ccc(cc4)Cl)Cl)N C01[X(C28H27Cl2N6)] 183 C1 602 N#C[C@@H](c1cc(C)c(cc1Cl)Nc1[nH+]cnc(c1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl N#C[C@@H](c1cc(C)c(cc1Cl)Nc1[nH+]cnc(c1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl CCN(c1cccc(C)c1)c2nc[nH+]c(Nc3cc(Cl)c(cc3C)[C@H](C#N)c4ccc(Cl)cc4)c2N InChIKey=XNACJXAQJHGXHD-HSZRJFAPSA-O InChI=1S/C28H26Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23H,4,32H2,1-3H3,(H,33,34,35)/p+1/t23-/m1/s1 InChI=1/C28H26Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23H,4,32H2,1-3H3,(H,33,34,35)/p+1/t23-/m1/s1/fC28H27Cl2N6/h33,35H/q+1 CCN(c1cccc(c1)C)c2c(c([nH+]cn2)Nc3cc(c(cc3C)[C@H](C#N)c4ccc(cc4)Cl)Cl)N C01[X(C28H27Cl2N6)] 183 C01 602 N#C[C@@H](c1cc(C)c(cc1Cl)Nc1[nH+]cnc(c1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl N#C[C@@H](c1cc(C)c(cc1Cl)N[C@H]1NC=N[C@H]([C@H]1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl CCN([C@@H]1N=CN[C@H](Nc2cc(Cl)c(cc2C)[C@H](C#N)c3ccc(Cl)cc3)[C@@H]1N)c4cccc(C)c4 InChIKey=DVMDWPAUXYWFEN-COMWGTSQSA-N InChI=1S/C28H30Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23,26-28,35H,4,32H2,1-3H3,(H,33,34)/t23-,26+,27-,28+/m1/s1 InChI=1/C28H30Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23,26-28,35H,4,32H2,1-3H3,(H,33,34)/t23-,26+,27-,28+/m1/s1/f/h33H 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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| 6.7150 14.5500 15.8448 20.7951 25.6939 33.7924 36.2451 39.2460 45.9300 58.5597 70.5897 95.3031 106.8910 112.5312 117.8784 121.2918 129.3518 137.1083 175.5954 188.8790 201.1443 206.1421 229.9491 236.1799 254.2301 266.9229 284.6019 286.7224 294.2606 302.6924 311.1708 348.3990 354.7941 381.5635 384.6008 395.7656 402.7390 417.0997 421.9502 438.5077 457.5541 474.8566 498.9801 509.2174 519.9860 532.3824 555.5442 562.9541 569.0233 573.8154 577.6982 582.7423 624.0340 654.5881 657.9889 674.0626 679.4776 693.9818 702.4824 714.0452 725.0652 768.3227 772.7132 779.7504 785.5713 788.5616 812.3537 828.4377 843.1148 846.3184 854.3312 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0.8529 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 56 57 58 59 60 61 62 63 6 6 7 6 6 6 6 6 6 6 6 6 6 7 1 6 7 7 6 6 6 6 6 6 6 6 1 6 7 6 6 6 6 6 6 17 17 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7836.2741 57849.9789 60343.6631 1.00000 -0.00201 -0.00033 0.00202 0.99934 0.03614 0.00025 -0.03614 0.99935 1 0.01105 0.00150 0.00144 0.23031 0.03120 0.02991 9.66 20.93 22.80 29.92 36.97 48.62 52.15 56.47 66.08 84.25 101.56 137.12 153.79 161.91 169.60 174.51 186.11 197.27 252.64 271.75 289.40 296.59 330.85 339.81 365.78 384.04 409.48 412.53 423.38 435.51 447.71 501.27 510.47 548.98 553.35 569.42 579.45 600.11 607.09 630.91 658.32 683.21 717.92 732.65 748.14 765.98 799.30 809.97 818.70 825.59 831.18 838.44 897.85 941.81 946.70 969.83 977.62 998.48 1010.72 1027.35 1043.21 1105.44 1111.76 1121.89 1130.26 1134.56 1168.80 1191.94 1213.05 1217.66 1229.19 1265.69 1292.08 1304.00 1349.89 1364.31 1366.95 1382.43 1431.53 1441.26 1467.88 1470.24 1483.66 1504.13 1531.20 1556.82 1568.80 1577.79 1586.47 1593.63 1594.67 1595.52 1603.99 1613.83 1647.77 1688.52 1691.10 1691.43 1716.10 1725.76 1733.74 1748.09 1766.28 1768.46 1803.25 1821.38 1831.37 1841.70 1849.23 1881.62 1889.79 1892.43 1905.28 1908.91 1940.01 1975.05 1999.79 2015.25 2033.94 2068.50 2082.92 2087.96 2095.97 2116.48 2153.00 2189.89 2199.52 2257.82 2258.64 2259.46 2264.75 2269.79 2283.09 2291.45 2335.92 2344.37 2344.64 2344.94 2348.19 2361.79 2372.66 2393.05 2399.29 2409.00 2409.99 2483.78 2515.87 2546.37 2572.40 2574.83 2599.42 2603.60 2606.31 2634.28 2704.93 3763.98 4621.92 4624.88 4628.95 4702.26 4705.45 4714.42 4728.01 4733.08 4749.13 4754.84 4762.29 4838.46 4841.40 4842.29 4858.23 4859.06 4872.72 4882.97 4890.06 4894.87 4901.66 4904.44 4916.64 5428.73 5483.13 5505.66 5564.64 0.540907 0.572977 0.573921 0.470248 -2320.972071 -2320.940001 -2320.939057 -2321.042730 3.477209D-04 MUNgauss RevisionA2.0 retrievium 16-Feb-2020 DUDE CCN(c1cccc(c1)C)c2c(c([nH+]cn2)Nc3cc(c(cc3C)[C@H](C#N)c4ccc(cc4)Cl)Cl)N C40661704 RHF 6-31G(d) (6D,10F) C1 517.167426 |X|Y|Z| 40.319825 54.085130 170.822032 71.952651 27 6 7 23 4 |36.858105| |12.492755|36.858105| |7.586314|12.917655|53.358707| |5.909248|7.778449|17.888339|36.858105| |5.384591|5.716819|10.584121|13.813151|36.858105| |4.060889|4.220557|6.980557|7.994056|13.725338|36.858105| |3.522725|3.851991|6.172588|6.921537|7.930569|13.794931|36.858105| |3.648230|4.318345|6.963097|7.909596|6.803402|7.887875|13.666794|36.858105| |4.531490|5.991757|10.607291|13.739740|7.918824|6.897802|7.983230|13.742948|36.858105| |2.946582|3.446268|5.219207|5.012300|4.419180|5.016008|7.552883|12.609912|7.543875|36.858105| |5.549332|7.605798|19.466327|7.907316|5.925771|4.246627|3.786872|4.166769|5.740402|3.306847|36.858105| |4.997488|6.205431|10.520354|5.063159|4.235667|3.270851|2.960782|3.199419|4.093155|2.686642|13.440635|36.858105| |3.689775|4.277950|7.053284|3.973103|3.508280|2.850018|2.611484|2.783191|3.391441|2.403200|7.921363|13.638600|36.858105| |3.209772|3.706999|6.421143|3.950187|3.554096|2.952412|2.722822|2.884556|3.443800|2.496109|7.015200|8.017854|14.055465|53.358707| |2.759168|3.107221|5.150536|3.303024|3.048466|2.616729|2.438384|2.559638|2.963393|2.263824|5.128947|5.799183|9.304858|25.948152|0.500000| |3.377757|3.990847|7.541964|4.928217|4.379498|3.592117|3.301135|3.509736|4.244574|2.949283|8.318654|7.033592|8.145341|19.200321|0.258658|36.858105| |4.153436|5.176981|11.461415|7.307491|5.939639|4.494960|4.050778|4.398361|5.750204|3.484110|13.866335|7.913316|6.975593|11.226071|0.165532|15.059780|53.358707| |3.196751|3.540851|5.360562|3.147950|2.855986|2.394148|2.213994|2.339621|2.767759|2.069845|5.225081|7.980433|14.307204|11.225170|0.210754|5.374657|6.385992|53.358707| |2.590494|2.810957|4.233315|2.631861|2.445038|2.113108|1.972445|2.064978|2.373354|1.859765|3.919198|5.100999|7.754313|9.219226|0.215495|4.576796|5.200015|18.131146|36.858105| |2.306798|2.547216|3.818449|2.426958|2.230606|1.963408|1.869835|1.979887|2.256314|1.817622|3.451282|4.228871|5.902076|7.843634|0.191728|4.159504|4.710577|10.716279|13.773569|36.858105| 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|8.897386|17.641659|12.635229|7.663111|5.485148|4.318796|4.162903|4.894817|6.873438|3.938715|5.870045|4.781219|3.574281|4.391977|0.076754|3.531850|6.132335|4.115588|2.480677|2.302211|1.977377|1.832486|1.925121|2.218618|2.272161|1.601063|0.043099|1.563978|2.078901|1.487969|1.451600|1.353884|1.297191|1.320998|1.412005|9.560975|14.508421|6.450058|0.213029|0.214588|0.173104|0.500000| |8.801537|17.726578|12.379803|5.746195|4.422163|3.450968|3.233278|3.650185|4.878016|3.068903|7.138875|6.858826|4.611922|5.179903|0.088829|3.898240|6.540306|5.313646|3.026901|2.750150|2.293074|2.103868|2.229790|2.638338|2.698789|1.800517|0.048372|1.729899|2.269495|1.668962|1.638045|1.518800|1.441479|1.460124|1.566059|10.547975|16.473385|10.658121|0.214520|0.173026|0.206187|0.306560|0.500000| 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|2.817659|3.191180|4.617787|4.303483|3.965464|4.596069|6.711286|8.853683|5.888301|17.556552|2.907792|2.419739|2.163958|3.018970|0.056267|2.563382|4.064599|2.575082|1.706141|1.663893|1.510888|1.415434|1.443512|1.574431|1.573141|1.289581|0.035033|1.304840|1.784826|1.194836|1.149335|1.076490|1.046516|1.079069|1.152894|7.769276|11.637531|3.015978|0.073077|0.084183|0.069454|0.102449|0.079028|0.090308|0.108280|0.190570|0.152063|0.500000| |2.918457|3.521986|5.248891|4.743334|3.953339|4.167201|5.565650|8.830588|7.236471|17.586673|3.359111|2.760412|2.466597|3.462871|0.064056|2.971136|4.744508|2.898175|1.908075|1.882960|1.692465|1.560903|1.578039|1.727383|1.697982|1.411102|0.038490|1.425028|1.943960|1.293049|1.242788|1.154574|1.115023|1.149237|1.236686|8.215108|13.118343|3.374431|0.075072|0.083808|0.072242|0.113313|0.089287|0.090092|0.095923|0.140579|0.221498|0.301809|0.500000| 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|3.375964|3.671578|5.270855|3.047081|2.763742|2.313124|2.137189|2.258317|2.674258|2.001718|4.890234|7.635215|9.702522|8.152857|0.151400|4.431235|5.643850|25.942369|8.997693|6.180144|4.400780|3.966973|4.532294|6.500821|6.111199|3.011796|0.078440|2.707142|3.367423|2.734698|2.688911|2.390669|2.196102|2.216041|2.449564|15.310544|26.833221|11.714196|0.086324|0.081469|0.105844|0.086199|0.115680|0.081145|0.059663|0.053093|0.076425|0.051287|0.057284|0.052799|0.101521|0.500000| |2.365723|2.676733|4.004301|2.529104|2.276272|2.002737|1.929936|2.076007|2.386992|1.919228|3.615873|4.405001|5.936233|7.790998|0.178415|4.256773|4.898130|9.871558|8.928035|17.743099|8.934055|5.638591|4.991146|5.623082|4.078854|4.063456|0.112237|3.619473|4.399895|3.250398|3.102696|2.579726|2.307674|2.360532|2.744906|15.518205|54.864824|5.424885|0.061270|0.060029|0.069143|0.067687|0.081353|0.063859|0.051620|0.048819|0.070021|0.048585|0.055860|0.051935|0.107454|0.164395|0.500000| 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|2.839347|2.854402|4.325701|2.744188|2.721639|2.325353|2.076844|2.084010|2.357846|1.826245|3.881588|4.718314|5.903271|7.351715|0.152445|4.273454|5.139095|9.053219|6.690160|4.573884|3.952116|4.256681|5.843157|8.821986|17.558914|3.321354|0.080377|3.143926|3.992774|3.134679|2.884747|2.610348|2.540630|2.699680|3.007713|17.530118|23.452965|5.942330|0.071065|0.073488|0.091096|0.068661|0.081108|0.083850|0.062350|0.052331|0.063998|0.047018|0.050627|0.049235|0.105688|0.166403|0.107765|0.151830|0.302289|0.500000| |2.298073|2.291585|3.362175|2.191850|2.180689|1.922190|1.746521|1.750417|1.940615|1.566999|2.881585|3.383173|4.049580|5.211695|0.113447|3.162319|3.851342|6.523360|5.564312|4.174838|3.977708|4.761039|7.295647|8.878927|17.614412|3.830360|0.089608|3.491846|4.305244|3.882746|3.559803|3.264469|3.226935|3.452699|3.808150|21.756631|23.495915|4.492535|0.059188|0.059999|0.072117|0.056532|0.065538|0.066026|0.052100|0.044723|0.053082|0.040721|0.043539|0.042505|0.081919|0.126613|0.095978|0.226410|0.302339|0.302125|0.500000| 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