Version2.4 2021-04-30T03:08:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1cccs1)n2c(nnc2[S-])c3ccncc3 C35737186 RHF 6-31G(d) (6D,7F) C[C@@H](c1cccs1)n2c(nnc2[S-])c3ccncc3 C01[X(C13H11N4S2)] 84 C1 315 [S-]c1nnc(n1[C@H](c1cccs1)C)c1ccncc1 [S-]c1nnc(n1[C@H](c1cccs1)C)c1ccncc1 C[C@H](n1c([S-])nnc1c2ccncc2)c3sccc3 InChIKey=ASFBLMSRWMEVNI-VIFPVBQESA-M InChI=1S/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/p-1/t9-/m0/s1 InChI=1/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/p-1/t9-/m0/s1/fC13H11N4S2/q-1 C[C@@H](c1cccs1)n2c(nnc2[S-])c3ccncc3 C01[X(C13H11N4S2)] 84 C01 315 [S-]c1nnc(n1[C@H](c1cccs1)C)c1ccncc1 C[C@H](N1[C](S)[N][N][C]1[C]1[CH][CH][N][CH][CH]1)[C]1=[CH][CH]=CS1 C[C@H](N1[C](S)[N][N][C]1[C]2[CH][CH][N][CH][CH]2)c3sccc3 InChIKey=ASFBLMSRWMEVNI-VIFPVBQESA-N InChI=1S/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/t9-/m0/s1 InChI=1/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/t9-/m0/s1/f/h18H 1624.7447387113 -1511.5055874 1-A 5744.9850 75 240 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.86199 -91.70114 -15.48658 -15.47681 -15.44009 -15.40437 -11.18537 -11.18426 -11.18256 -11.17604 -11.16471 -11.16327 -11.16316 -11.15790 -11.15035 -11.14404 -11.13827 -11.13373 -11.10867 -8.87103 -8.71076 -6.55336 -6.55235 -6.55079 -6.39460 -6.39125 -6.39100 -1.25856 -1.17870 -1.10207 -1.06726 -1.02333 -0.95000 -0.94575 -0.94197 -0.88063 -0.86963 -0.79245 -0.77711 -0.76781 -0.74355 -0.68411 -0.66409 -0.64911 -0.61291 -0.60908 -0.58168 -0.57654 -0.56482 -0.53729 -0.51159 -0.50400 -0.49179 -0.48051 -0.46266 -0.45819 -0.43827 -0.43426 -0.42877 -0.42083 -0.40376 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22.7298 15.0665 4.5857 16.3905 4.7634 5.4956 3.1665 8.6650 3.6855 1.3170 1.0792 1.5578 0.5405 3.6564 1.1072 4.9271 3.1229 2.5176 2.7541 0.6219 1.4964 3.7591 9.6665 2.2046 1.2485 3.3720 1.1248 10.4188 2.3080 6.0449 1.9272 3.8934 3.1506 10.3772 12.9670 3.6141 2.8139 5.6607 1.0908 1.8211 11.9689 1.9490 10.2786 26.4990 50.3615 14.8642 1.5207 1.5937 7.3930 17.6498 134.5816 20.2561 7.0058 1.9192 24.1563 37.5134 4.7561 5.9870 14.1866 5.7325 2.7028 7.2680 3.5423 331.0366 9.5765 35.1216 7.7008 9.2788 113.5465 36.3428 80.8976 20.3882 12.2993 235.5441 3.2018 131.4837 276.1871 112.9498 88.7995 51.3532 136.0734 162.4194 18.1118 73.2740 98.5285 77.3698 70.8118 183.4425 0.6813 0.6943 0.7482 0.6167 0.7315 0.7465 0.6387 0.6489 0.7002 0.7284 0.3246 0.4934 0.5012 0.4227 0.1656 0.3505 0.1242 0.7278 0.4354 0.7150 0.7072 0.4841 0.1832 0.1149 0.3630 0.7469 0.5187 0.5428 0.7462 0.6086 0.6740 0.6450 0.6193 0.1942 0.7250 0.4980 0.3470 0.5110 0.1877 0.3357 0.1898 0.2425 0.7393 0.3606 0.2068 0.5275 0.3845 0.5971 0.7454 0.3105 0.7084 0.6083 0.7388 0.4448 0.1364 0.3973 0.7391 0.5411 0.7461 0.3321 0.5882 0.2656 0.3319 0.6564 0.5138 0.6943 0.1179 0.2139 0.3390 0.2716 0.2268 0.2939 0.4464 0.1103 0.6815 0.2227 0.5780 0.2068 0.6684 0.7489 0.2690 0.1382 0.2065 0.2223 0.8105 0.8196 0.8560 0.7629 0.8449 0.8549 0.7795 0.7871 0.8236 0.8429 0.4902 0.6607 0.6677 0.5942 0.2842 0.5190 0.2210 0.8424 0.6066 0.8338 0.8285 0.6524 0.3097 0.2062 0.5327 0.8551 0.6831 0.7036 0.8546 0.7567 0.8053 0.7842 0.7649 0.3252 0.8405 0.6649 0.5152 0.6764 0.3161 0.5026 0.3190 0.3903 0.8501 0.5301 0.3428 0.6907 0.5554 0.7477 0.8541 0.4738 0.8293 0.7564 0.8498 0.6157 0.2400 0.5687 0.8500 0.7022 0.8546 0.4986 0.7407 0.4198 0.4984 0.7926 0.6788 0.8196 0.2110 0.3524 0.5063 0.4272 0.3697 0.4543 0.6173 0.1987 0.8106 0.3643 0.7326 0.3427 0.8012 0.8564 0.4239 0.2429 0.3423 0.3637 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 6 6 1 6 6 6 6 16 7 6 7 7 6 16 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3901.78039 7218.95138 9321.30705 0.99996 0.00846 0.00273 -0.00842 0.99984 -0.01565 -0.00286 0.01563 0.99987 1 0.02220 0.01200 0.00929 0.46254 0.25000 0.19361 39.74 58.02 69.42 96.50 142.61 146.06 242.69 284.37 290.31 318.04 354.94 409.64 436.02 486.30 547.35 602.51 645.39 648.45 743.38 815.27 857.05 901.27 948.06 987.52 1026.63 1055.39 1091.76 1125.71 1154.46 1159.32 1164.22 1175.66 1201.32 1332.79 1355.39 1376.38 1425.34 1484.80 1507.32 1535.03 1570.35 1577.86 1615.89 1631.74 1647.55 1699.66 1703.07 1712.83 1731.55 1738.59 1777.99 1809.92 1879.46 1902.87 1942.32 1978.91 2070.32 2111.79 2130.43 2160.78 2194.71 2243.29 2249.48 2263.53 2325.24 2338.77 2352.56 2379.45 2415.63 2487.39 2518.27 2539.39 2610.40 4605.97 4687.94 4763.95 4816.99 4825.46 4840.64 4849.52 4873.68 4878.75 4914.33 4925.33 0.239945 0.255052 0.255996 0.195039 -1511.265643 -1511.250535 -1511.249591 -1511.310548 2.044508D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H](c1cccs1)n2c(nnc2[S-])c3ccncc3 C35737186 RHF 6-31G(d) (6D,10F) C1 287.042515 |X|Y|Z| 58.517223 41.183397 24.989835 39.197324 17 6 7 16 12 4 1 |36.858105| |12.444836|36.858105| |9.066560|17.677826|0.500000| |7.454409|12.539611|0.258297|36.858105| |5.306390|7.543453|0.211828|14.090883|36.858105| |4.053719|5.039996|0.135276|8.163035|13.299692|36.858105| |4.036691|4.783493|0.119021|7.689244|8.284266|14.163422|36.858105| |5.489709|6.551819|0.142619|10.964553|7.476160|7.441300|11.049767|388.023441| |7.602606|13.039473|0.261824|7.605399|5.426574|4.071117|3.997778|38.276198|53.358707| |5.158665|7.585196|0.208318|5.604180|4.715242|3.636381|3.438022|29.575293|18.859421|36.858105| |4.112030|5.340987|0.139969|4.397608|3.770017|3.122550|3.054907|26.112267|11.901145|14.888499|53.358707| |4.310635|5.288824|0.127038|4.431600|3.604107|3.070944|3.149526|28.518003|11.877130|8.914356|19.132538|53.358707| |5.893601|7.388484|0.157420|5.749388|4.255738|3.520893|3.679398|36.400631|18.691116|8.737029|11.977845|19.849811|36.858105| |5.621910|5.690588|0.121311|5.014230|3.719026|3.283497|3.661109|38.528677|9.340527|4.922044|6.728979|9.536928|10.997255|388.023441| |4.405844|6.089686|0.203374|4.830180|4.586095|3.505536|3.143052|24.971173|10.124050|12.908594|10.764689|7.299736|5.249399|25.704394|36.858105| |3.395381|4.445520|0.141071|3.992360|4.049238|3.284591|2.916949|21.985311|7.010475|7.689599|8.741079|6.096220|4.144643|21.565067|13.684605|36.858105| |2.933317|3.625373|0.117296|3.333207|3.522194|2.940005|2.575643|18.764986|5.300851|5.093364|6.039119|4.629282|3.227707|17.893651|7.967041|13.796931|36.858105| |2.962981|3.529168|0.117976|3.173005|3.367121|2.789600|2.431964|17.715299|4.921974|4.451280|5.146554|4.116898|2.964110|16.868732|6.790705|7.970230|14.389673|53.358707| |3.540407|4.182622|0.147127|3.538682|3.653951|2.919704|2.555246|19.124722|5.697688|5.045795|5.501634|4.437004|3.293485|18.587128|7.959675|7.076210|8.464783|19.634728|36.858105| |4.548297|5.711074|0.211489|4.382235|4.262597|3.253370|2.885032|22.600315|8.089233|7.531768|7.262227|5.660869|4.297853|22.895242|13.683285|8.036824|7.079254|10.853122|13.771631|36.858105| |17.549850|8.855290|0.216742|5.477525|4.280665|3.362134|3.306113|30.191024|9.619326|5.169012|5.670095|5.846928|5.609569|36.560429|4.495417|3.396045|2.960270|4.142125|3.729619|4.868341|0.500000| |17.689568|8.751860|0.175277|6.642179|4.673371|3.835467|4.064981|42.170429|9.061732|4.540284|5.264115|5.878826|6.088160|49.628676|3.749500|3.006389|2.596964|3.513193|2.989176|3.718733|0.302202|0.500000| |17.529605|8.893822|0.222584|6.890383|5.448937|4.208597|4.082173|36.522835|7.599753|4.236134|4.672226|4.767087|4.472612|31.113537|3.902514|3.116468|2.785188|3.908889|3.425633|4.190495|0.299749|0.298881|0.500000| |4.909976|6.834890|0.228449|8.926498|17.720260|8.602549|5.751122|37.759981|6.929763|4.763024|5.059232|4.626142|3.878210|23.378529|5.108633|4.538249|4.072844|5.421325|4.353850|4.957446|0.116005|0.115347|0.142752|0.500000| |3.372346|4.038418|0.112890|5.697663|8.585185|17.728530|8.887329|37.623016|4.619747|3.160683|3.758072|3.643366|2.975422|19.735816|3.158909|3.063929|2.834181|3.679133|2.768462|2.975615|0.080371|0.088442|0.098406|0.201659|0.500000| |3.365874|3.803762|0.095974|5.408003|5.705706|8.775892|17.767745|55.424591|4.528921|2.928915|3.650657|3.798570|3.180084|23.211642|2.694247|2.550155|2.285040|2.938445|2.241813|2.486779|0.078743|0.096098|0.094696|0.122781|0.203261|0.500000| |3.131750|4.077929|0.121877|3.832313|3.852090|3.246020|2.940623|22.081851|6.638396|7.117518|9.335426|6.468555|4.190987|21.797229|8.905811|17.763159|8.901395|7.740398|5.061295|5.682797|0.085720|0.079264|0.079368|0.114743|0.084194|0.072161|0.500000| |2.540959|3.074405|0.096413|2.925687|3.125157|2.713104|2.391587|17.080127|4.472649|4.135360|5.190965|4.108580|2.833627|16.124366|5.653657|8.935965|17.690494|12.709381|5.930506|5.056327|0.070714|0.063674|0.067546|0.098501|0.074044|0.059849|0.214415|0.500000| |3.352612|3.737397|0.129400|3.185289|3.292995|2.682338|2.360964|17.572475|4.919935|4.091246|4.601866|3.873505|2.916168|17.072834|5.650961|5.054427|5.927294|12.717074|17.686457|8.929848|0.099533|0.078715|0.092528|0.108073|0.071289|0.058030|0.109323|0.129953|0.500000| |5.457829|6.334738|0.236777|4.480740|4.166069|3.173208|2.866515|23.095317|8.494349|6.844502|6.714097|5.602295|4.464052|24.364296|8.847519|5.668355|5.062643|7.761429|8.940677|17.738464|0.174167|0.118781|0.138061|0.130607|0.079646|0.068589|0.124008|0.109358|0.215993|0.500000| 1510.381368 -6833.953822 2335.637848 -148.315848 -3136.250454 1624.744856 -1511.505599 2.000744 407B000000000003 42FB61A47D4AD403 428785B4D2B88CE5 412FEFBFFFFFFFFC BC232F42D0000000 42C788C9BE247481