Version2.1 2020-12-26T17:07:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)OCc2c(cccc2Cl)F)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5cccs5 C00987153 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)OCc2c(cccc2Cl)F)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5cccs5 C01[X(C24H16Cl1F1N4O2S1)] 141 C1 535 N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1cccc(c1)OCc1c(F)cccc1Cl)c1cccs1 N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1cccc(c1)OCc1c(F)cccc1Cl)c1cccs1 NC1=C(C#N)[C@H]([C@@H]2C(=NN=C2c3sccc3)O1)c4cccc(OCc5c(F)cccc5Cl)c4 InChIKey=SVLHCKXLGWRIEY-RTWAWAEBSA-N InChI=1S/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 InChI=1/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 c1cc(cc(c1)OCc2c(cccc2Cl)F)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5cccs5 C01[X(C24H16Cl1F1N4O2S1)] 141 C01 535 N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1cccc(c1)OCc1c(F)cccc1Cl)c1cccs1 N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1[C]1[CH][CH][CH][C]([CH]1)OC[C]1[C]([CH][CH][CH][C]1Cl)F)C1=[CH][CH]=[CH]S1 NC1=C(C#N)[C@@H]([C]2[CH][CH][CH][C]([CH]2)OC[C]3[C](F)[CH][CH][CH][C]3Cl)[C@@H]4C(=NN=C4c5sccc5)O1 InChIKey=SVLHCKXLGWRIEY-RTWAWAEBSA-N InChI=1S/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 InChI=1/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 3563.8443538275 -2242.0120268 1-A 17700.9579 123 412 535 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83661 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3404.0096 3406.8889 3407.4350 3412.3068 3426.9314 3447.4742 3821.6558 3941.2168 13.5248 8.0913 7.5458 7.9067 7.9631 6.4742 7.3019 5.5322 6.9461 7.6885 9.2555 9.8810 9.1483 6.1360 8.1967 7.0371 6.4917 5.5256 4.9223 4.6719 6.2976 6.6800 5.4172 6.8346 5.2776 4.0305 3.5446 1.4165 5.3338 10.0702 7.7768 6.6151 1.4297 3.7315 3.6389 5.3153 4.7867 5.3954 6.7376 4.9500 4.9542 7.3734 3.4572 5.3720 6.9850 6.6436 6.3628 5.5223 9.8467 5.8855 7.2381 4.8157 2.5973 5.0175 6.8354 1.1754 5.2490 4.7982 2.8005 3.1836 1.5095 2.6284 4.8721 5.1104 4.4591 3.9525 3.4490 1.7201 1.5325 1.7148 1.3785 3.6666 1.3913 5.9496 3.9463 1.3368 1.3205 2.0402 1.7058 4.3616 2.5710 2.0648 3.3644 1.8914 1.1640 2.8167 2.3565 3.3896 3.1320 2.0997 1.8885 1.9574 2.0970 1.7848 2.6492 1.7462 1.9603 1.5109 2.7189 1.9971 1.2376 3.1737 1.9868 1.9143 1.5216 2.3370 4.4774 3.8972 1.3570 2.8439 5.9615 2.7526 3.1615 2.2254 1.1325 5.7781 2.3417 6.0520 4.8446 10.9526 7.0900 5.6955 1.9732 11.8005 12.6858 1.0833 1.0593 1.0868 1.1074 1.0887 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7.4017 7.4117 7.4480 7.4829 7.4847 7.5300 7.5854 7.7003 9.0135 10.1100 0.1025 0.0553 0.1186 0.4050 0.3574 0.5154 1.8831 3.1343 2.8043 0.2439 2.6616 1.7759 8.8669 3.1141 1.5860 1.0081 2.4446 0.8792 0.4352 1.1951 3.6009 0.3909 5.4651 0.5929 3.2832 6.0275 16.9785 193.9013 18.3367 3.5487 3.9000 3.5958 228.1143 11.4712 5.0854 9.5166 2.2553 13.6550 4.2097 0.8428 1.7422 5.7414 2.1409 0.8066 5.0409 0.5813 0.8400 2.7788 6.0793 0.9867 4.8412 24.8272 20.3953 22.8296 0.5195 87.8764 28.2063 20.3592 30.7365 6.6139 59.8498 6.6886 19.1918 7.3764 54.7714 33.8858 12.8349 3.1362 7.1145 27.7750 0.5475 11.3525 0.3627 2.0518 2.8795 0.9238 1.9267 15.1696 3.7288 24.9664 27.6947 4.2557 95.3906 3.6681 3.4853 13.8399 33.8535 21.5738 4.4669 4.5547 31.4253 14.4088 16.9985 23.2939 21.0182 3.3138 10.1823 15.4413 43.4192 128.6931 64.6784 357.1239 16.1829 22.2357 6.7754 19.9896 37.7577 459.2544 146.4318 32.1627 36.2779 51.5572 63.4546 96.8032 1.0470 5.9262 151.1937 110.1099 131.7559 106.7252 70.6312 77.9419 543.4581 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4901.75 4902.54 4909.55 4930.59 4960.15 5498.51 5670.53 0.384299 0.410439 0.411383 0.322257 -2241.627727 -2241.601588 -2241.600644 -2241.689770 2.989301D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1cc(cc(c1)OCc2c(cccc2Cl)F)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5cccs5 C00987153 RHF 6-31G(d) (6D,10F) C1 478.066654 |X|Y|Z| 111.012459 63.610900 36.480716 63.629065 28 6 7 8 16 23 2 2 1 |36.858105| |13.837330|36.858105| |7.944515|13.639500|36.858105| |6.927219|7.957628|13.806570|36.858105| |7.973214|6.858183|7.890653|13.663375|36.858105| |13.693677|7.892647|6.821000|7.927977|13.780475|36.858105| |5.204516|4.619693|5.290696|8.217692|14.114187|7.866223|73.516695| |4.509520|3.786975|3.976502|5.259516|8.002260|6.717496|24.116805|36.858105| |3.345576|2.980001|3.199464|4.093754|5.239096|4.414154|14.381446|12.640904|36.858105| |2.911163|2.630986|2.806747|3.470028|4.205756|3.674061|10.327204|7.584754|13.758496|36.858105| 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|4.033657|5.171854|4.929981|3.801249|3.264414|3.332053|4.827425|2.373550|2.064687|1.850730|1.662028|1.633070|1.770615|2.001366|17.852991|4.143494|5.505180|0.121863|8.234035|0.177659|8.642766|18.330669|53.358707| |4.142850|5.710536|5.854251|4.241194|3.455154|3.424896|5.060878|2.433167|2.118670|1.914579|1.716189|1.674509|1.801899|2.033549|17.791080|4.316727|7.651404|0.156739|12.825512|0.250863|8.571769|12.093464|20.747044|36.858105| |3.786518|5.106817|5.019610|3.711497|3.092637|3.111314|4.584040|2.233132|1.956766|1.801060|1.620575|1.567338|1.662727|1.858532|15.876068|4.119420|6.489025|0.138247|7.728045|0.187152|5.394304|7.515053|11.342909|14.174153|73.516695| |3.844465|5.250390|5.448252|3.995453|3.252166|3.206417|4.816007|2.315973|2.031098|1.890748|1.696506|1.624384|1.706437|1.904437|15.921603|4.373462|7.511856|0.160689|6.887845|0.174590|4.609526|5.910135|7.543798|8.297891|25.134814|36.858105| |4.322572|6.149722|7.457100|5.208135|3.939454|3.701617|5.730664|2.659049|2.314940|2.146991|1.907970|1.816631|1.909988|2.149880|17.816828|4.970579|12.494859|0.249324|7.793171|0.191075|4.943085|5.826837|6.687829|7.059506|14.286427|14.122103|36.858105| |3.819774|4.919485|5.817289|4.702034|3.703812|3.433897|5.585298|2.609799|2.305059|2.190936|1.953383|1.835287|1.895695|2.111871|16.967626|5.162156|7.490522|0.197373|5.071338|0.134490|3.704858|4.443373|4.894041|4.618784|9.300288|8.026832|13.333687|36.858105| |3.352780|4.032304|4.604458|4.065736|3.363983|3.117614|5.258901|2.498581|2.243071|2.178083|1.955428|1.820771|1.853264|2.041769|16.062679|5.198988|5.331073|0.150540|3.923673|0.106542|3.062170|3.726823|4.030539|3.620857|7.187333|5.610033|7.419052|16.722405|53.358707| |3.203545|4.045830|4.042594|3.199702|2.726213|2.725049|4.150897|2.043857|1.816841|1.718065|1.555895|1.485499|1.544066|1.702654|14.059158|4.005438|4.993784|0.118647|4.674155|0.126286|3.502731|4.637152|5.778983|5.514950|15.314585|14.099529|7.889241|6.748098|7.343914|53.358707| |3.725052|4.334640|5.225049|5.018502|4.110918|3.639484|6.457060|3.013295|2.691191|2.310065|2.079700|2.109411|2.385883|2.742632|26.275568|4.923688|5.504906|0.149953|7.184650|0.176480|13.025881|10.840280|7.185557|5.196914|6.852135|3.534461|3.918745|3.189353|3.727848|3.859845|36.858105| |3.490534|3.781089|4.240496|4.294851|3.865432|3.514692|6.295296|3.059606|2.756461|2.326733|2.103330|2.166887|2.500597|2.888077|29.288723|4.881020|4.108730|0.111632|4.892070|0.122453|7.575745|8.725942|5.957634|4.052714|5.622977|2.900509|3.140983|2.656992|3.186506|3.281705|14.103911|36.858105| |2.968036|3.123463|3.544966|3.814262|3.527242|3.117693|6.148588|3.033968|2.862155|2.407134|2.215625|2.340668|2.756496|3.132233|32.908355|4.932167|3.452010|0.098567|3.849417|0.101613|5.102238|5.949976|4.529246|3.199325|4.672862|2.485895|2.718583|2.391407|2.933631|2.880517|8.215609|13.313869|36.858105| |2.812542|3.021978|3.579375|3.928348|3.483495|2.969667|6.191747|2.971685|2.868362|2.451528|2.278821|2.410878|2.809799|3.133618|31.182236|5.015682|3.635255|0.109313|3.959217|0.108956|4.870803|5.374443|4.266928|3.151843|4.672813|2.545462|2.841844|2.533823|3.121938|2.949200|7.697030|8.241936|14.151868|36.858105| |3.127163|3.574890|4.522816|4.729657|3.795327|3.187644|6.367464|2.925624|2.733099|2.381344|2.182007|2.236218|2.520691|2.831046|26.317431|5.016590|5.058438|0.159742|5.735348|0.164100|6.791007|6.559838|5.216201|4.071773|5.865013|3.220920|3.704092|3.189630|3.816634|3.608160|10.960376|7.451248|7.465024|11.064261|388.023441| |17.717811|8.965071|5.648787|4.980123|5.670454|8.940092|7.455481|3.905990|2.985327|2.645361|2.223426|2.075382|2.218612|2.637869|22.233232|6.257128|4.071348|0.096695|3.619812|0.083614|3.620232|4.996805|5.149958|3.760381|6.283633|3.513288|3.742219|3.351849|4.077425|4.127432|3.225608|3.095524|2.649927|2.485408|19.272357|0.500000| |8.980456|17.740537|8.838621|5.645365|4.946453|5.638248|6.516191|3.132612|2.553487|2.296176|1.986093|1.882643|2.009983|2.332938|19.861803|5.342629|6.847388|0.139379|5.902278|0.125130|5.137516|6.998883|8.227300|6.750165|11.361938|6.272118|6.534386|4.956714|5.438224|6.465750|3.985632|3.468189|2.849201|2.750443|23.215224|0.217270|0.500000| |4.982216|5.637337|8.887685|17.737279|8.987242|5.669446|13.621750|4.898760|4.134900|3.542732|2.989239|2.853511|3.130159|3.777286|31.194000|7.753603|7.039043|0.232107|5.100453|0.124897|4.791232|5.152059|4.687379|3.872870|6.062834|3.703641|4.858106|4.559898|5.496732|4.100686|5.082609|4.271614|3.997953|4.380556|38.654352|0.108021|0.123590|0.500000| |8.928555|5.643687|4.928801|5.625757|8.868121|17.763410|12.440142|7.416444|4.686711|3.896368|3.048895|2.777661|3.010314|3.817831|30.997906|9.209679|3.533883|0.091395|3.072856|0.073673|3.171948|4.120125|3.929902|2.911812|4.772330|2.744255|3.080476|2.919113|3.695608|3.264366|3.130572|3.125917|2.843328|2.682843|19.778942|0.216940|0.124569|0.124319|0.500000| 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