Version2.4 2021-04-30T05:42:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1csc(n1)N2CCCN(CC2)C(=O)c3cnns3 C49142796 RHF 6-31G(d) (6D,7F) c1csc(n1)N2CCCN(CC2)C(=O)c3cnns3 C01[X(C11H13N5O1S2)] 90 C1 319 O=C(c1cnns1)N1CCCN(CC1)c1nccs1 O=C(c1cnns1)N1CCCN(CC1)c1nccs1 O=C(N1CCCN(CC1)c2sccn2)c3snnc3 InChIKey=UWMLKSVRDLUGSC-UHFFFAOYSA-N InChI=1S/C11H13N5OS2/c17-10(9-8-13-14-19-9)15-3-1-4-16(6-5-15)11-12-2-7-18-11/h2,7-8H,1,3-6H2 InChI=1/C11H13N5OS2/c17-10(9-8-13-14-19-9)15-3-1-4-16(6-5-15)11-12-2-7-18-11/h2,7-8H,1,3-6H2 c1csc(n1)N2CCCN(CC2)C(=O)c3cnns3 C01[X(C11H13N5O1S2)] 90 C01 319 O=C(c1cnns1)N1CCCN(CC1)c1nccs1 O=C([C]1=[CH][N]=NS1)N1CCC[N@@](CC1)[C]1[N][CH]=CS1 O=C(N1CCCN(CC1)[C]2[N]C=CS2)c3snnc3 InChIKey=UWMLKSVRDLUGSC-UHFFFAOYSA-N InChI=1S/C11H13N5OS2/c17-10(9-8-13-14-19-9)15-3-1-4-16(6-5-15)11-12-2-7-18-11/h2,7-8H,1,3-6H2 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-0.38074 -0.30430 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07220 0.14144 0.14593 0.16591 0.16959 0.20739 0.21817 0.22677 0.23240 0.24385 0.24880 0.26098 0.26566 0.28516 0.29162 0.29462 0.30300 0.30946 0.31375 0.31534 0.33272 0.33628 0.34378 0.35678 0.37332 0.37841 0.40112 0.40463 0.41394 0.42279 0.43120 0.46208 0.46530 0.47081 0.48029 0.50634 0.51000 0.53558 0.55279 0.56671 0.58560 0.59930 0.61679 0.62708 0.64905 0.66407 0.67388 0.69414 0.71468 0.73094 0.73363 0.74027 0.75215 0.76206 0.76965 0.77839 0.78882 0.80137 0.81369 0.82291 0.83826 0.83919 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295.05615 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 18.5374 27.0581 44.0791 56.0005 80.8105 119.2868 148.3404 168.3930 221.1466 228.8828 275.2959 292.7472 302.8411 360.4954 361.6741 407.9383 443.6690 453.4396 494.7618 537.5447 571.1207 585.7805 611.0459 640.8782 684.1113 696.8692 700.6052 720.4433 744.8686 796.4463 801.1018 805.0858 847.4067 888.3979 923.5565 940.1000 946.6832 972.4991 1000.7493 1006.7655 1015.6480 1045.7364 1049.4146 1116.4997 1141.6996 1180.6842 1184.3778 1207.1666 1220.0696 1245.5702 1277.1371 1328.9845 1338.7732 1368.1171 1391.1415 1405.8344 1409.8084 1428.1943 1450.9826 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0.1745 0.1566 0.1551 0.1868 0.2689 0.3541 0.3036 0.3632 0.4334 0.3081 0.5838 0.5931 0.6916 0.7662 0.6228 1.0784 4.0173 1.2630 1.4284 1.5534 0.9902 0.5364 3.3046 2.7713 2.6136 1.8229 1.3519 0.9943 1.9392 3.9078 1.3174 1.0079 1.2249 0.8685 1.6283 2.0148 1.6866 2.2316 1.3310 1.8696 1.7981 2.2630 1.7865 2.0458 2.1529 1.7344 2.3217 2.7448 1.3863 2.4676 1.7599 2.6179 1.7376 2.9433 2.0537 2.5940 1.9954 2.6807 2.7121 5.6502 1.7171 1.8172 1.8849 1.7688 1.8732 6.2322 11.7984 9.8331 26.7724 6.4875 6.5142 6.5517 6.5486 6.6112 6.9374 6.9835 7.0898 7.1493 7.1977 7.5139 7.7614 7.7876 0.1410 0.0944 0.2062 0.6808 1.6376 5.0585 1.4600 0.6995 2.3204 6.5243 9.4436 1.0181 1.3754 8.4672 1.3243 2.8654 16.0439 1.7516 17.7969 5.8057 12.0361 8.0016 4.0354 0.7278 19.4986 55.2370 5.0988 7.3568 1.7638 22.9277 4.0137 12.0073 19.3094 6.1673 11.9007 6.9964 15.0596 28.4541 3.5923 20.3967 2.5721 0.9151 45.2069 5.1279 8.1313 27.5099 3.6320 10.6687 2.0453 14.3937 89.1470 140.4891 106.2573 25.5654 108.3229 10.4410 32.6126 27.0162 38.7165 79.2677 2.5076 208.9567 5.3298 54.8923 66.1884 62.0026 18.9554 119.5667 2.5329 40.0346 39.9266 21.5969 5.1018 462.1132 74.8819 86.3803 401.5291 34.8269 19.9908 5.4511 61.4490 49.8952 29.3985 50.1547 28.7032 14.6855 5.5286 14.9993 0.1674 3.9686 2.7739 3.8820 2.7316 1.9703 0.7782 1.2893 0.2715 1.3795 0.9832 1.6805 1.3499 0.3356 1.3458 2.1290 0.4986 1.7533 2.4651 0.5776 2.2368 0.3508 1.7893 1.3906 1.7742 3.6828 15.1402 0.2918 2.3560 16.3904 2.1267 2.7133 6.4962 5.8147 2.8425 4.0200 3.9299 0.8064 9.2227 1.5362 0.9681 2.0387 2.4560 3.3679 4.1181 5.5132 9.1118 0.7519 9.7443 3.3358 5.3524 0.9195 8.5592 2.2049 3.6658 5.4214 5.8664 6.3714 13.1509 16.0456 4.8822 12.5112 1.1778 17.7610 2.2236 13.1188 2.6980 3.5123 15.2727 35.2869 10.0055 26.4847 34.1873 12.0670 7.4471 92.0697 17.0422 13.3026 18.3227 64.8087 84.8993 10.0469 156.6897 147.9939 34.8747 74.1086 73.9142 20.5465 54.0075 112.7313 78.9527 148.9514 0.7230 0.7423 0.7337 0.7365 0.7142 0.5910 0.7418 0.7441 0.7500 0.5792 0.7327 0.4515 0.2066 0.7288 0.4062 0.0955 0.2990 0.5085 0.4016 0.6855 0.7464 0.5974 0.7231 0.3311 0.3015 0.4854 0.3565 0.0724 0.7481 0.7495 0.5838 0.5014 0.3989 0.7108 0.7411 0.6675 0.2453 0.1840 0.5221 0.6721 0.2728 0.7325 0.5451 0.7440 0.5323 0.2912 0.5948 0.2684 0.4557 0.6305 0.5977 0.2049 0.7272 0.7491 0.6643 0.7364 0.6386 0.5079 0.6754 0.5043 0.4069 0.1684 0.4833 0.4202 0.5744 0.4815 0.4007 0.2589 0.6072 0.6492 0.7081 0.7341 0.2863 0.2724 0.3567 0.1938 0.1710 0.6902 0.2606 0.7379 0.1687 0.0714 0.7456 0.4252 0.3639 0.5190 0.3843 0.4317 0.3023 0.2367 0.8392 0.8521 0.8464 0.8483 0.8333 0.7429 0.8518 0.8533 0.8571 0.7335 0.8457 0.6221 0.3424 0.8431 0.5778 0.1744 0.4603 0.6742 0.5730 0.8134 0.8548 0.7480 0.8393 0.4975 0.4633 0.6535 0.5256 0.1349 0.8559 0.8568 0.7372 0.6680 0.5703 0.8310 0.8513 0.8006 0.3940 0.3107 0.6860 0.8039 0.4287 0.8456 0.7056 0.8532 0.6948 0.4511 0.7459 0.4232 0.6261 0.7734 0.7482 0.3401 0.8421 0.8565 0.7983 0.8482 0.7795 0.6737 0.8062 0.6705 0.5785 0.2882 0.6516 0.5917 0.7297 0.6500 0.5721 0.4113 0.7556 0.7873 0.8291 0.8467 0.4451 0.4282 0.5258 0.3246 0.2920 0.8167 0.4135 0.8492 0.2887 0.1332 0.8543 0.5967 0.5336 0.6833 0.5552 0.6031 0.4643 0.3828 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 6 6 16 6 7 7 6 6 6 7 6 6 6 8 6 6 7 7 16 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 14.00307 31.97207 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 3015.32718 9660.65879 9957.91941 0.99997 -0.00819 0.00023 0.00814 0.99552 0.09418 -0.00100 -0.09418 0.99555 1 0.02872 0.00897 0.00870 0.59852 0.18681 0.18124 26.67 38.93 63.42 80.57 116.27 171.63 213.43 242.28 318.18 329.31 396.09 421.20 435.72 518.67 520.37 586.93 638.34 652.40 711.85 773.41 821.72 842.81 879.16 922.08 984.28 1002.64 1008.01 1036.56 1071.70 1145.91 1152.61 1158.34 1219.23 1278.21 1328.79 1352.59 1362.07 1399.21 1439.86 1448.51 1461.29 1504.58 1509.87 1606.39 1642.65 1698.74 1704.06 1736.84 1755.41 1792.10 1837.52 1912.11 1926.20 1968.42 2001.54 2022.68 2028.40 2054.85 2087.64 2120.27 2173.01 2194.56 2216.91 2225.25 2240.39 2251.77 2267.93 2300.96 2332.38 2355.99 2374.08 2384.28 2403.25 2455.79 2504.51 2507.06 2769.35 4614.50 4618.10 4627.29 4631.51 4662.98 4711.64 4723.68 4776.63 4793.00 4807.50 4916.79 4983.54 4984.92 0.266473 0.281938 0.282882 0.220362 -1565.906323 -1565.890858 -1565.889914 -1565.952433 2.096898D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1csc(n1)N2CCCN(CC2)C(=O)c3cnns3 C49142796 RHF 6-31G(d) (6D,10F) C1 295.056154 |X|Y|Z| 29.239829 31.691880 66.237959 39.446631 18 6 7 16 11 5 2 |36.858105| |14.275848|36.858105| |7.560721|10.930677|388.023441| |8.690176|7.804518|77.164441|36.858105| |13.830137|8.239115|52.769094|14.845723|53.358707| |5.441647|5.040262|49.656678|13.995459|11.109690|53.358707| |4.587619|3.970012|33.279396|7.856323|9.305699|17.822605|36.858105| |3.969844|3.454300|27.741383|5.776055|7.431414|10.385603|12.480824|36.858105| |3.332535|3.090182|25.968354|4.801703|5.757158|8.631785|7.422087|12.440148|36.858105| |3.571026|3.456823|30.479618|5.265249|5.967335|8.847425|5.978274|7.588176|13.024375|53.358707| |3.697137|3.788079|37.421063|5.920436|6.058223|10.273273|5.698039|5.723329|7.529129|17.716555|36.858105| |4.115420|4.161759|43.713184|7.752311|7.129437|17.924724|7.717143|6.070240|6.544118|10.313741|12.435470|36.858105| |3.188511|3.136313|26.299960|4.163381|5.004351|6.250400|4.288379|5.358664|7.672703|19.098427|8.034398|5.117853|36.858105| |2.985778|3.053293|25.867298|3.764532|4.489896|5.433001|3.568490|4.102911|5.344237|11.542312|7.239851|4.605743|15.884471|73.516695| |2.880874|2.750840|21.572932|3.466365|4.457575|5.059321|3.752366|4.967418|6.470841|10.484512|5.042651|3.833665|12.668168|14.609121|36.858105| |2.405288|2.325556|18.001126|2.791629|3.621839|4.043390|3.008312|3.783069|4.743696|7.159908|3.940975|3.109686|7.572457|11.571876|14.148618|36.858105| |2.236355|2.132546|15.990691|2.490592|3.329842|3.547836|2.702297|3.382906|3.923849|5.508282|3.161015|2.640542|5.131245|8.048338|8.344502|13.892866|53.358707| |2.418240|2.256761|16.564293|2.639832|3.619435|3.715576|2.887713|3.698828|4.047666|5.491051|3.114449|2.670905|4.851549|7.325986|7.827109|8.675853|20.823087|53.358707| |3.044201|2.780041|20.547577|3.426680|4.717066|4.823864|3.777422|5.184614|5.541768|7.579950|3.969810|3.362312|6.569106|8.899521|11.142215|7.724757|10.622826|15.493766|388.023441| |17.764246|8.919422|37.967023|5.998927|12.296218|5.878016|3.939425|3.546464|2.966897|4.223553|3.117086|3.388243|2.841547|4.731063|2.659875|2.256140|2.914201|3.185418|20.605808|0.500000| |8.760134|17.819272|54.719002|5.454938|7.757637|5.388639|3.247373|2.905591|2.662604|4.050148|3.246885|3.462594|2.783594|4.925412|2.477019|2.138642|2.690701|2.830578|17.758468|0.201776|0.500000| |3.754194|3.381385|28.621470|5.881780|6.938234|12.615188|17.541525|8.854182|6.655157|7.066798|5.177467|7.256430|3.812205|5.764928|3.352512|2.780446|3.405896|3.575881|23.382107|0.091577|0.079111|0.500000| |5.074922|4.124985|31.874416|7.539696|10.718179|12.559862|17.675172|8.866047|5.463471|6.316395|4.440575|5.680478|3.613307|5.482819|3.299757|2.700492|3.392995|3.683444|24.818912|0.124054|0.093290|0.302684|0.500000| |3.412732|2.965876|23.015505|4.504205|6.088338|7.615652|8.929216|17.514640|8.908430|7.604262|4.423370|4.698223|4.373284|6.151808|4.358016|3.506516|4.436230|4.902443|33.919451|0.087718|0.070832|0.218354|0.213011|0.500000| |4.477749|3.760690|28.707510|5.998891|8.426581|9.199414|8.890051|17.579472|8.855650|9.611916|5.236917|5.229909|5.516812|7.490183|5.386504|3.970143|4.924381|5.605972|44.647051|0.112355|0.087293|0.174288|0.218263|0.302722|0.500000| |3.002877|2.837249|24.294667|4.339945|5.098490|8.114282|6.918562|8.800432|17.535670|12.466676|7.164518|6.808829|6.006133|8.271103|5.024158|4.051174|4.620434|4.634867|30.398002|0.074372|0.068582|0.201488|0.140467|0.208002|0.173462|0.500000| |2.934824|2.719311|21.977241|3.874813|4.879888|6.410413|5.487793|8.872829|17.659091|12.495138|5.641223|4.803829|7.450957|9.142668|7.696578|5.707859|6.441016|6.629944|46.655197|0.074489|0.066376|0.141291|0.123769|0.223477|0.207808|0.306695|0.500000| |3.078484|3.191253|30.480835|4.521735|4.865082|7.598205|4.588627|4.634760|6.265012|12.316677|17.522879|8.909906|6.930650|12.255483|4.565638|3.805887|4.120875|3.943933|24.902505|0.073816|0.078353|0.124177|0.102501|0.106311|0.116227|0.184975|0.141090|0.500000| |3.966961|4.257287|43.613872|6.036792|6.184736|8.886172|4.792898|4.765386|5.665256|12.601832|17.672314|8.845170|7.631779|14.193915|4.837295|3.821791|4.197973|4.139767|27.406580|0.091707|0.101929|0.118134|0.110671|0.104869|0.130665|0.143913|0.128203|0.304575|0.500000| |4.023997|4.324091|49.420186|7.053044|6.521578|12.434911|5.716681|4.558249|4.790339|7.620305|8.962461|17.562798|4.272931|7.314238|3.277222|2.745876|3.207812|3.222503|20.587255|0.091470|0.101495|0.154398|0.130172|0.103835|0.114838|0.138736|0.105503|0.212370|0.223262|0.500000| |3.473625|3.441076|33.139671|5.783362|5.928752|12.707481|7.559805|5.934399|6.591742|8.877538|8.804756|17.607190|4.533126|7.184367|3.556380|2.963043|3.455113|3.473727|22.284039|0.082230|0.081621|0.238218|0.152103|0.135210|0.132943|0.221388|0.135471|0.221609|0.174424|0.306255|0.500000| |2.211952|2.175615|17.058957|2.578368|3.297545|3.751166|2.743070|3.319853|4.205129|6.475820|3.796584|2.970930|6.694230|11.622489|8.819725|17.810580|12.276489|8.177722|38.496788|0.057448|0.056052|0.071771|0.068228|0.085738|0.094115|0.105002|0.135212|0.106518|0.102642|0.074095|0.079347|0.500000| 1564.852677 -7156.503192 2447.647170 -153.343378 -3297.346723 1731.173916 -1566.172807 2.000844 4093EFFFFFFFFFFB 42FB3214CF852C7E 42869AAA3B7203BC 41565EA9C0000001 407D200000000001 430BFBCBE7B5CD97