Version2.4 2021-04-29T22:40:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=C)CSc1nnc(n1N)c2ccc(cc2Cl)Cl C00532661 RHF 6-31G(d) (6D,7F) CC(=C)CSc1nnc(n1N)c2ccc(cc2Cl)Cl C01[X(C12H12Cl2N4S1)] 87 C1 321 CC(=C)CSc1nnc(n1N)c1ccc(cc1Cl)Cl CC(=C)CSc1nnc(n1N)c1ccc(cc1Cl)Cl CC(=C)CSc1nnc(n1N)c2ccc(Cl)cc2Cl InChIKey=GVNRBIDNHYJOPG-UHFFFAOYSA-N InChI=1S/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 InChI=1/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 CC(=C)CSc1nnc(n1N)c2ccc(cc2Cl)Cl C01[X(C12H12Cl2N4S1)] 87 C01 321 CC(=C)CSc1nnc(n1N)c1ccc(cc1Cl)Cl CC(=C)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][C]([CH][C]1Cl)Cl CC(=C)CS[C]1[N]N=C([C]2[CH][CH][C](Cl)[CH][C]2Cl)N1N InChIKey=GVNRBIDNHYJOPG-UHFFFAOYSA-N InChI=1S/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 InChI=1/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 1713.4991885997 -1995.5925177 1-A 10121.7188 81 240 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84144 -104.83868 -91.97080 -15.66883 -15.62782 -15.58087 -15.57781 -11.33283 -11.32696 -11.32230 -11.31391 -11.27995 -11.27312 -11.26779 -11.26649 -11.26195 -11.25476 -11.22931 -11.22773 -10.57477 -10.57210 -8.98123 -8.04418 -8.04151 -8.04081 -8.04075 -8.03810 -8.03808 -6.66431 -6.66263 -6.66067 -1.43739 -1.31221 -1.22700 -1.17228 -1.14796 -1.12405 -1.11522 -1.10669 -1.03867 -1.02594 -1.00655 -0.94925 -0.91590 -0.87584 -0.85336 -0.81799 -0.80352 -0.74922 -0.74350 -0.73575 -0.70170 -0.68514 -0.65398 -0.64685 -0.64050 -0.62750 -0.62148 -0.61127 -0.60415 -0.57502 -0.56945 -0.55296 -0.54600 -0.53703 -0.53194 -0.51584 -0.50308 -0.49842 -0.48747 -0.47289 -0.46760 -0.46293 -0.45684 -0.43003 -0.42287 -0.41823 -0.36627 -0.36080 -0.35350 -0.32337 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09928 0.11328 0.14925 0.16832 0.17080 0.18215 0.21380 0.21994 0.22578 0.23384 0.26625 0.27268 0.27670 0.28657 0.29173 0.29961 0.30802 0.31263 0.32068 0.32989 0.33872 0.34281 0.36835 0.38243 0.39441 0.40382 0.42192 0.43463 0.45255 0.45713 0.48965 0.50109 0.50547 0.51613 0.52925 0.54641 0.55644 0.56088 0.58644 0.59318 0.59361 0.60765 0.62443 0.62943 0.63130 0.64869 0.65819 0.68030 0.69503 0.70834 0.71655 0.72357 0.73333 0.74439 0.76538 0.77841 0.79168 0.79459 0.79917 0.80640 0.81128 0.81417 0.82008 0.84150 0.85294 0.86490 0.87023 0.87648 0.89296 0.89426 0.90612 0.91254 0.92462 0.93539 0.94826 0.97192 0.97532 0.98340 1.00004 1.01406 1.01848 1.02374 1.04712 1.05432 1.06281 1.07163 1.07300 1.08811 1.09334 1.10016 1.11050 1.11870 1.12160 1.13097 1.13974 1.14146 1.15047 1.15694 1.16244 1.17319 1.17674 1.17911 1.18661 1.19113 1.20004 1.20657 1.21100 1.22338 1.23227 1.23941 1.24563 1.25673 1.25993 1.26539 1.29270 1.29959 1.31813 1.34281 1.35090 1.37834 1.38680 1.39306 1.41404 1.42275 1.43178 1.43774 1.46961 1.47766 1.52000 1.53542 1.56967 1.57664 1.59381 1.61678 1.62225 1.63562 1.65722 1.66756 1.68114 1.70446 1.71623 1.72018 1.73382 1.73844 1.76195 1.79284 1.80651 1.81184 1.81662 1.83273 1.86505 1.97138 1.98924 1.99800 2.06355 2.07196 2.10064 2.11156 2.12503 2.13993 2.15197 2.18275 2.20666 2.21579 2.24102 2.26059 2.26423 2.27225 2.30017 2.35145 2.36331 2.38407 2.38782 2.39822 2.42333 2.42885 2.43393 2.44905 2.47096 2.49890 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1538.6375 1564.7802 1591.8558 1613.0399 1621.5139 1630.4145 1644.9132 1648.6937 1688.1373 1744.7502 1765.7550 1811.7515 1861.7613 1884.4434 3201.8243 3254.3815 3283.6891 3290.1379 3334.3999 3344.8308 3397.8251 3411.3300 3414.2670 3422.1518 3741.0490 3843.5103 5.8958 3.2184 7.6117 6.3667 6.3193 4.6037 4.5847 6.6664 6.2741 3.0159 1.3419 6.1342 10.7302 5.3513 6.0118 10.1081 2.4378 1.7085 5.2228 2.1318 10.6940 2.3959 3.6326 6.6062 6.2493 4.3193 7.9554 6.0247 4.3213 1.7329 6.3284 11.2611 5.2057 7.1252 5.8610 2.0735 3.5443 6.4149 1.4203 1.4690 1.4322 1.7228 1.7270 1.3307 4.5410 1.3775 1.3787 5.3993 1.4849 4.9926 3.3130 6.2250 2.9583 1.1220 1.8894 2.0634 1.4868 2.5621 1.8890 1.2334 4.6369 3.2104 1.2282 1.2303 6.2309 1.0675 1.0704 1.0719 3.1469 10.2976 6.8504 7.8698 6.4403 1.1416 4.8608 1.0392 1.1000 1.0589 1.1022 1.0643 1.1094 1.0908 1.1172 1.0968 1.0943 1.0470 1.1003 0.0011 0.0012 0.0062 0.0124 0.0166 0.0178 0.0267 0.0930 0.1144 0.0578 0.0280 0.1386 0.2931 0.2013 0.2491 0.4902 0.1609 0.1341 0.5010 0.2114 1.1864 0.3061 0.5227 0.9840 1.0264 0.7868 1.6176 1.4065 1.1302 0.5535 2.0472 3.9987 1.8818 2.7880 2.4022 0.9194 1.6224 2.9753 0.7507 0.8638 0.8579 1.0610 1.1575 0.9052 3.1225 0.9819 1.0449 4.1981 1.2170 4.1715 2.8215 5.4990 2.7297 1.0816 1.8411 2.3346 1.7175 3.0380 2.3126 1.5634 6.1572 4.4779 1.7718 1.8368 9.5519 1.6536 1.6765 1.7088 5.0399 17.2903 12.2866 14.4569 12.4552 2.3314 10.1701 6.2769 6.8641 6.7273 7.0298 6.9716 7.3129 7.4196 7.6600 7.5332 7.5509 8.6338 9.5764 0.2487 0.2913 0.6853 0.2031 4.6100 2.0543 2.2783 2.2891 0.2714 1.0402 0.2129 0.4140 0.5201 1.9759 0.9037 1.2155 15.7950 23.0191 3.1861 0.8487 4.1722 5.4642 1.5528 3.7491 6.4916 10.6954 8.1405 7.2444 25.6953 9.0808 3.4769 5.1468 0.1025 1.9738 4.7664 17.4450 9.7804 49.3800 27.2571 3.7884 15.5900 120.2479 0.4040 49.3198 139.0096 3.4654 5.6721 24.2436 0.2290 6.2807 8.7031 56.8411 3.5087 0.1599 5.1635 4.6011 32.2140 3.5679 8.7145 4.1846 13.6874 24.7138 3.6911 6.9591 26.8906 10.3428 17.6949 3.1641 161.4303 116.4398 4.8736 27.3491 60.0885 68.3094 8.7542 25.0924 23.4040 8.4129 32.8725 10.7933 3.5592 1.9616 19.0177 2.0158 0.2354 8.5751 16.5364 0.4237 2.3420 1.8990 1.0073 5.5919 2.7902 1.7060 2.0321 2.2812 1.5621 0.8222 1.2744 1.9899 1.6089 1.7801 1.3929 0.8989 1.7315 2.5689 1.2163 8.5392 1.2411 1.2366 4.8559 2.4277 4.9935 2.9850 1.4087 3.2397 8.7446 14.4047 0.9390 7.4774 3.4934 2.4459 30.5058 4.6742 11.8352 2.0294 1.2264 1.1990 0.9596 2.0462 1.9198 12.7040 0.5837 5.7631 9.9496 1.9801 16.4912 6.7066 14.2727 1.8648 21.9592 5.6896 0.3909 4.4142 4.7303 21.3835 2.7579 9.8944 4.1655 16.5741 41.9433 51.6831 27.9341 3.2485 5.8582 1.7824 94.2702 14.6119 40.5208 309.0969 17.3564 70.5062 108.7106 66.1117 52.1646 75.6948 110.1174 40.1711 43.0293 94.9347 122.5114 76.7214 68.7215 38.0287 0.7489 0.7357 0.7253 0.7372 0.6794 0.7285 0.7013 0.2558 0.4801 0.7052 0.5570 0.7236 0.5722 0.2570 0.4891 0.3942 0.3656 0.7412 0.7315 0.5390 0.2147 0.7340 0.6482 0.4807 0.2452 0.2615 0.4911 0.4303 0.5458 0.3376 0.2472 0.7170 0.1406 0.3805 0.7389 0.4504 0.1741 0.0744 0.3453 0.2957 0.6856 0.7476 0.4521 0.7261 0.2333 0.7485 0.5873 0.2639 0.6565 0.5220 0.6902 0.1158 0.6391 0.5822 0.1540 0.6778 0.7371 0.2555 0.5151 0.5768 0.5116 0.2825 0.5737 0.4423 0.2687 0.7009 0.7474 0.7215 0.4213 0.2924 0.2917 0.1292 0.3750 0.6793 0.2354 0.0219 0.7077 0.0400 0.7012 0.1130 0.6574 0.7360 0.7014 0.1869 0.2610 0.0815 0.7404 0.8564 0.8477 0.8408 0.8487 0.8091 0.8430 0.8244 0.4073 0.6488 0.8271 0.7155 0.8397 0.7279 0.4089 0.6569 0.5654 0.5354 0.8514 0.8450 0.7004 0.3535 0.8466 0.7866 0.6493 0.3938 0.4146 0.6587 0.6017 0.7062 0.5048 0.3964 0.8352 0.2466 0.5513 0.8498 0.6211 0.2966 0.1384 0.5133 0.4564 0.8135 0.8556 0.6227 0.8413 0.3784 0.8562 0.7400 0.4175 0.7926 0.6860 0.8167 0.2076 0.7798 0.7360 0.2669 0.8080 0.8486 0.4070 0.6799 0.7316 0.6769 0.4406 0.7291 0.6133 0.4236 0.8242 0.8555 0.8382 0.5928 0.4524 0.4517 0.2288 0.5454 0.8090 0.3811 0.0429 0.8288 0.0770 0.8244 0.2031 0.7933 0.8480 0.8245 0.3149 0.4139 0.1507 0.8508 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 6 6 6 6 16 6 7 7 6 7 7 6 6 6 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1856.3761 17219.7556 18068.6516 0.99999 0.00287 -0.00142 -0.00288 0.99999 -0.00299 0.00141 0.00299 0.99999 1 0.04666 0.00503 0.00479 0.97218 0.10481 0.09988 25.90 36.84 53.62 82.86 96.18 116.42 143.15 221.41 253.12 259.46 270.53 281.75 309.80 363.52 381.51 412.79 481.62 525.19 580.52 590.31 624.33 669.99 711.02 723.42 759.65 800.01 845.22 905.66 958.60 1059.40 1066.09 1116.95 1126.97 1172.50 1200.03 1248.12 1268.18 1276.55 1362.76 1437.38 1450.71 1470.96 1534.56 1545.99 1554.34 1582.54 1631.87 1652.83 1696.96 1713.37 1729.80 1761.74 1800.57 1840.38 1850.31 1993.81 2014.59 2041.13 2073.98 2110.32 2159.96 2213.76 2251.37 2290.33 2320.80 2333.00 2345.80 2366.66 2372.10 2428.85 2510.31 2540.53 2606.71 2678.66 2711.29 4606.71 4682.33 4724.50 4733.77 4797.46 4812.47 4888.71 4908.14 4912.37 4923.71 5382.54 5529.95 0.246858 0.264667 0.265611 0.197481 -1995.345660 -1995.327850 -1995.326906 -1995.395037 2.285125D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE CC(=C)CSc1nnc(n1N)c2ccc(cc2Cl)Cl C00532661 RHF 6-31G(d) (6D,10F) C1 314.015974 |X|Y|Z| 28.632518 19.525195 94.449187 37.516103 11 6 7 8 3 |36.858105| |12.629430|36.858105| |7.660215|14.421298|36.858105| |7.419959|12.610088|7.739776|36.858105| |5.543570|6.963084|5.320944|10.384159|388.023441| |4.020007|4.654479|3.802845|6.942467|77.213947|36.858105| |3.725220|4.285736|3.542271|6.429919|49.500435|14.863869|53.358707| |2.971804|3.281851|2.830662|4.402186|35.081015|8.912868|18.950235|53.358707| |2.809627|3.062907|2.671462|3.955998|35.234761|8.855306|12.087858|20.247258|36.858105| |3.235996|3.573449|3.067571|4.690103|49.705514|14.024754|11.966558|11.982399|13.960023|53.358707| |2.970927|3.217810|2.841538|3.915929|42.495559|7.691711|7.388116|7.427235|7.789211|18.785910|53.358707| |2.323157|2.481488|2.222375|3.030073|26.004613|5.307900|7.238553|10.579229|12.890583|10.282269|8.571155|36.858105| |2.071237|2.237870|2.049861|2.696652|22.128460|4.243740|6.030893|8.408008|7.734371|7.300063|6.423891|13.707832|36.858105| |1.810326|1.929731|1.788231|2.258586|18.244558|3.273168|4.579657|5.880998|5.079497|5.420322|5.140397|7.874735|13.785134|36.858105| |1.742629|1.825007|1.684945|2.103294|17.146956|3.001725|4.102265|5.103538|4.479324|5.008686|4.960331|6.862014|8.007255|13.789742|36.858105| |1.878920|1.943331|1.770981|2.241715|18.685910|3.298304|4.406675|5.463274|5.022590|5.684214|5.734299|7.879226|6.893440|7.914616|13.788005|36.858105| |2.174718|2.258896|2.024162|2.668322|22.917532|4.297736|5.655201|7.315807|7.537057|7.974429|7.691101|13.707575|7.995334|6.885695|7.999473|13.778374|36.858105| |2.377772|2.390425|2.102430|2.777338|24.338667|4.351756|5.477839|6.409277|6.110690|7.748199|7.824625|6.974333|4.757821|4.227839|4.803425|7.117480|10.942145|448.794386| |1.505830|1.565286|1.462392|1.764930|14.098884|2.357943|3.220841|3.818923|3.179454|3.765213|3.802730|4.219362|4.781754|7.043651|10.955921|7.066130|4.786726|28.545977|448.794386| |17.589704|8.852726|7.270772|5.453053|31.325897|3.312492|4.201225|3.467330|2.436373|3.774295|3.555187|2.063633|1.862202|1.648893|1.593800|1.709679|1.950171|17.047629|11.190396|0.500000| |17.527597|8.877226|5.990318|6.688501|34.172522|3.850439|5.106465|4.095168|2.779065|4.223428|3.793479|2.302729|2.055786|1.798842|1.731957|1.866583|2.157726|18.952667|12.025771|0.300978|0.500000| |17.547637|8.840452|5.921077|6.723787|43.716967|4.325411|5.223553|4.203546|2.992888|4.810481|4.492163|2.468860|2.161709|1.887863|1.834853|2.005240|2.341231|21.093120|12.665197|0.301041|0.302765|0.500000| |5.479507|9.079372|17.707562|7.093812|36.247015|3.795821|4.858632|3.905132|2.701131|4.191771|3.874039|2.251276|2.107051|1.833047|1.708791|1.776968|2.023775|16.521583|11.901227|0.143225|0.129113|0.127977|0.500000| |6.985645|9.089986|17.712976|5.509856|30.240553|3.175823|4.047528|3.340152|2.340883|3.616511|3.421627|1.989747|1.843746|1.630135|1.548212|1.626632|1.838658|15.424449|10.905999|0.219817|0.153106|0.150837|0.289250|0.500000| |7.008208|8.825864|5.814246|17.639020|56.706865|6.922931|9.890493|6.566943|4.128647|6.350065|5.111283|3.132209|2.758731|2.304444|2.152747|2.308206|2.765310|23.351124|14.447486|0.141148|0.204401|0.179293|0.146908|0.126457|0.500000| |5.487130|8.826525|7.296356|17.658238|56.475879|6.365615|8.626869|6.010233|3.886445|6.053631|5.033981|3.001736|2.749886|2.293654|2.099287|2.196539|2.588427|20.873315|14.164744|0.123494|0.142392|0.136910|0.220375|0.143852|0.302136|0.500000| |2.976131|3.313408|2.995786|3.985017|44.147576|6.967521|6.740182|6.465409|6.165272|13.232099|25.911442|5.120240|4.224663|3.450433|3.264700|3.607287|4.516246|35.582318|20.718043|0.073370|0.076175|0.090759|0.084731|0.073348|0.101921|0.106786|0.500000| |3.123395|3.268878|2.847455|3.856546|42.361293|6.764246|6.606475|6.419633|6.207285|13.214361|25.917309|5.208321|3.952542|3.302821|3.302073|3.913603|5.133154|48.450562|20.905246|0.076290|0.080893|0.099289|0.077483|0.070726|0.103521|0.097679|0.322419|0.500000| |2.109756|2.321790|2.143058|2.830947|22.673753|4.359496|6.428167|8.885119|7.241149|7.049301|5.979898|8.966921|17.748374|8.945279|5.679426|4.965105|5.681746|31.509040|31.636939|0.052633|0.058172|0.060387|0.061970|0.053186|0.079985|0.082172|0.114021|0.101534|0.500000| |1.683194|1.801272|1.688093|2.089321|16.533057|2.886861|4.075513|5.062202|4.139506|4.597314|4.378638|5.617599|8.905361|17.758362|8.921271|5.640034|4.961817|27.415433|53.703250|0.042862|0.046487|0.048345|0.048359|0.042906|0.058946|0.059572|0.084110|0.078893|0.214809|0.500000| |1.784702|1.821680|1.663104|2.066746|17.130993|2.919171|3.867156|4.609361|4.088462|4.890844|5.064542|5.625386|4.967306|5.638627|8.911763|17.776378|8.924967|54.684043|53.886844|0.045408|0.049280|0.053123|0.046070|0.042771|0.059125|0.055819|0.089452|0.099957|0.107810|0.124119|0.500000| 1994.233749 -8145.165321 2615.149546 -173.309814 -3709.091840 1713.499312 -1995.592528 2.000681 4037FFFFFFFFFFFE 431171D720455DFE 429B912162674BD7 40C16FFFFFFFFFFE 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