Version2.4 2021-05-21T04:25:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn1c(nnc1SCc2[nH]c(=O)c3c(c(oc3n2)C)C(=O)[O-])c4ccoc4C C13392679 RHF 6-31G(d) (6D,7F) CCn1c(nnc1SCc2[nH]c(=O)c3c(c(oc3n2)C)C(=O)[O-])c4ccoc4C C01[X(C18H16N5O5S1)] 129 C1 471 CCn1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nnc1c1ccoc1C CCn1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nnc1c1ccoc1C CCn1c(SCC2=Nc3oc(C)c(C([O-])=O)c3C(=O)N2)nnc1c4ccoc4C InChIKey=QYPNGCSXQZJWKY-UHFFFAOYSA-M InChI=1S/C18H17N5O5S/c1-4-23-14(10-5-6-27-8(10)2)21-22-18(23)29-7-11-19-15(24)13-12(17(25)26)9(3)28-16(13)20-11/h5-6H,4,7H2,1-3H3,(H,25,26)(H,19,20,24)/p-1 InChI=1/C18H17N5O5S/c1-4-23-14(10-5-6-27-8(10)2)21-22-18(23)29-7-11-19-15(24)13-12(17(25)26)9(3)28-16(13)20-11/h5-6H,4,7H2,1-3H3,(H,25,26)(H,19,20,24)/p-1/fC18H16N5O5S/h19H/q-1 CCn1c(nnc1SCc2[nH]c(=O)c3c(c(oc3n2)C)C(=O)[O-])c4ccoc4C C01[X(C18H16N5O5S1)] 129 C01 471 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3.0985 3.0320 1.3121 2.5176 5.0041 5.6139 1.7733 2.8457 3.2057 5.6489 3.1024 5.6017 9.1470 5.8124 4.8283 6.9252 5.9966 4.1435 5.0181 6.1581 9.4724 7.9587 4.9541 3.5241 3.6328 6.8535 3.9771 6.1473 1.9234 4.6676 4.6561 4.1460 4.3616 10.6170 5.0838 6.1438 6.6043 10.9774 1.3540 1.3922 7.1464 5.8113 9.5831 6.3664 6.5361 1.3400 1.7255 2.7114 2.5423 2.9479 2.8999 2.4507 4.9542 1.5127 3.5829 1.7276 3.7006 3.5170 2.4386 1.9273 3.1114 5.3336 2.3801 2.5066 1.0924 1.8608 3.9547 6.5631 2.4155 2.0197 3.5719 2.2390 7.4261 1.6872 2.2909 2.0970 1.4154 2.5941 1.2892 4.0433 1.9305 1.1474 1.0526 1.1345 1.0931 1.0445 1.0576 1.0656 3.4572 1.1858 6.2463 5.1816 7.3493 8.7484 8.5538 8.1963 8.5741 12.4639 10.1308 1.0426 1.0403 1.0365 1.1013 1.0591 1.1023 1.0791 1.0877 1.1039 1.1073 1.1048 1.0997 1.0966 1.0940 1.1058 1.0790 0.0007 0.0009 0.0035 0.0054 0.0057 0.0252 0.0065 0.0176 0.0207 0.0275 0.0634 0.0336 0.0139 0.0701 0.0416 0.0549 0.0239 0.0603 0.1322 0.1635 0.0602 0.1173 0.1450 0.2904 0.1716 0.3926 0.6787 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3277.1637 37723.7410 40002.2980 0.99999 0.00279 -0.00279 -0.00279 0.99999 -0.00196 0.00278 0.00197 0.99999 1 0.02643 0.00230 0.00217 0.55070 0.04784 0.04512 16.92 24.55 43.05 56.84 62.33 82.54 86.63 108.08 110.16 135.20 169.84 178.13 194.83 209.47 217.19 252.24 253.23 290.13 304.65 319.89 345.25 380.64 398.66 424.99 440.88 496.23 510.58 535.13 554.53 570.50 585.26 642.48 708.37 737.14 777.19 799.74 867.53 921.72 929.39 960.22 968.75 980.82 1007.36 1029.84 1037.89 1050.65 1108.01 1126.79 1164.07 1168.27 1192.96 1231.73 1236.44 1239.92 1248.14 1278.91 1298.34 1417.86 1419.15 1431.53 1461.04 1492.90 1506.77 1534.32 1548.52 1627.08 1654.56 1691.49 1700.67 1704.44 1723.91 1730.08 1740.02 1746.06 1795.17 1828.57 1829.64 1868.24 1876.42 1918.54 1961.24 1977.75 1990.77 2057.67 2119.97 2137.62 2179.09 2192.65 2207.73 2217.41 2228.82 2233.67 2260.88 2266.76 2278.01 2318.17 2330.69 2343.84 2345.71 2351.85 2360.61 2361.15 2371.21 2388.69 2419.59 2472.77 2502.34 2532.19 2599.84 2644.25 2647.66 2769.38 2873.37 4578.66 4622.81 4624.75 4635.50 4696.40 4699.67 4704.01 4726.02 4737.62 4767.31 4790.80 4797.70 4823.37 4947.38 5011.75 5540.59 0.359379 0.384689 0.385633 0.299294 -1734.669102 -1734.643793 -1734.642849 -1734.729187 2.895791D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CCn1c(nnc1SCc2[nH]c(=O)c3c(c(oc3n2)C)C(=O)[O-])c4ccoc4C C13392679 RHF 6-31G(d) (6D,10F) C1 414.087216 |X|Y|Z| 41.069629 20.823497 140.476377 49.343041 21 6 7 8 16 13 5 2 1 |36.858105| |12.492496|36.858105| |7.672182|13.067953|53.358707| |5.670058|7.474894|18.929754|36.858105| |4.402715|5.307797|11.911152|14.842563|53.358707| |4.415971|5.317876|11.905228|8.892605|19.006058|53.358707| |5.722264|7.545782|19.059290|8.881262|12.141132|20.183942|36.858105| |5.027628|5.960621|9.480379|4.951160|6.715645|9.480732|10.827564|388.023441| |3.530912|3.929115|6.456440|4.013673|6.105469|8.986844|7.078323|74.634844|36.858105| |2.995225|3.216402|4.872705|3.079944|4.510100|5.907274|4.680690|49.659059|12.651665|36.858105| |2.506438|2.657602|4.032342|2.668959|3.982676|5.027693|3.727787|33.956996|7.874801|14.083239|53.358707| |2.418839|2.575557|3.997635|2.716198|4.161474|5.263211|3.713873|31.353161|7.469867|9.321196|25.993902|0.500000| |2.170968|2.268869|3.340058|2.233065|3.269655|3.943673|2.944403|26.040799|5.028447|7.697426|18.239562|0.259752|36.858105| |1.943281|2.027027|2.995343|2.046405|3.019432|3.569656|2.600284|21.816148|4.104269|5.435000|11.588426|0.222766|15.981509|73.516695| |2.208015|2.287071|3.265781|2.142827|3.057403|3.642016|2.820234|25.908628|4.498528|6.970367|11.026808|0.162980|13.156158|14.006267|36.858105| |1.971566|2.020627|2.824970|1.867190|2.628531|3.047004|2.364141|21.021630|3.382876|4.616664|6.829867|0.113725|7.063236|10.230059|13.085393|36.858105| |2.079154|2.122268|2.903154|1.891510|2.618617|3.020345|2.397884|21.749615|3.287195|4.371972|5.844972|0.098114|5.217936|7.558450|8.611527|14.197825|36.858105| |2.439377|2.505597|3.409428|2.169262|2.983086|3.500094|2.853158|27.450950|4.026170|5.570622|6.680802|0.108478|5.369676|7.337636|8.609714|8.466023|13.786826|73.516695| |2.550935|2.652987|3.732995|2.377779|3.338112|4.027992|3.245786|32.164936|5.249305|8.641252|10.108619|0.148553|7.940810|9.532976|13.998101|8.463547|8.793671|25.704086|36.858105| |3.055171|3.239356|4.640151|2.864025|4.025916|5.056099|4.223457|47.482276|7.865622|14.958232|11.209126|0.165425|6.576363|8.316310|7.743393|5.301566|5.503546|14.639587|13.986189|53.358707| |1.917404|1.939893|2.605005|1.705998|2.333703|2.638025|2.098035|18.485866|2.674239|3.317870|4.383681|0.076935|3.718755|5.753486|5.158296|7.326014|12.807830|13.988489|5.383162|5.492165|36.858105| |1.709802|1.742265|2.439364|1.642085|2.319092|2.641119|2.012923|17.139399|2.746259|3.500405|5.359113|0.095568|5.435461|9.334516|7.014439|12.334178|7.417083|9.058691|5.063813|5.111356|5.823617|36.858105| |1.667812|1.691427|2.392445|1.626318|2.318067|2.638308|1.982277|16.595891|2.720712|3.419601|5.461726|0.100055|5.645791|10.602978|6.294876|8.170018|5.406772|7.508583|4.479137|4.766153|4.369370|15.582275|73.516695| |1.595210|1.626838|2.255219|1.520991|2.131216|2.399107|1.835043|15.457312|2.404148|2.967148|4.384215|0.079672|4.134807|7.159267|5.144999|8.125103|6.547976|7.977599|4.175080|4.384946|6.204648|15.442863|15.156418|73.516695| |5.059256|6.105833|10.316058|12.980174|10.614189|7.265576|5.331483|26.023079|3.067690|2.494638|3.013286|0.062456|1.905689|3.142987|1.844565|1.639667|1.666852|3.349035|2.025054|3.222922|1.528059|1.461426|2.572425|2.429314|36.858105| |4.450203|5.504448|7.857123|7.269630|7.076949|5.528626|4.228743|22.668832|2.663548|2.236956|2.714308|0.055803|1.745601|2.886430|1.708346|1.537997|1.574724|3.149269|1.876085|2.945141|1.460018|1.375847|2.405974|2.307712|13.157875|36.858105| |3.722459|4.162197|5.792530|5.220016|5.661325|4.511502|3.355724|18.815735|2.284154|1.957295|2.413365|0.049770|1.571581|2.621384|1.537632|1.397051|1.426786|2.821180|1.670847|2.580987|1.332454|1.262567|2.215964|2.124646|8.584176|14.273162|36.858105| |3.639780|3.844196|5.573289|5.258099|5.951202|4.615055|3.321846|18.415488|2.282680|1.947223|2.418739|0.050218|1.571672|2.631697|1.527037|1.383891|1.404760|2.767803|1.648660|2.543182|1.307603|1.255316|2.217908|2.103824|8.645571|8.644250|14.143303|73.516695| |4.250804|4.527821|7.118659|7.589284|8.271694|5.917308|4.154282|21.678154|2.673095|2.221092|2.736893|0.057078|1.751167|2.917760|1.689352|1.513056|1.530470|3.038002|1.830713|2.864629|1.410271|1.363469|2.415536|2.268755|14.136727|8.539735|8.750261|25.199804|36.858105| |3.755238|3.743371|5.935328|5.880715|7.574812|5.645993|3.791539|20.327553|2.612160|2.180486|2.726790|0.057378|1.746789|2.930501|1.670513|1.494593|1.499440|2.955138|1.790613|2.782045|1.377935|1.355616|2.422769|2.245801|7.307333|5.132654|5.342161|14.042921|12.791984|36.858105| |17.584392|8.800307|9.401002|5.098641|5.832338|6.241773|6.024437|41.159802|3.979646|3.378980|3.783714|0.073819|2.387291|3.757851|2.438671|2.156683|2.277046|4.807153|2.849983|4.718706|2.078090|1.852881|3.219560|3.047554|4.299609|3.696617|3.161862|5.632628|3.734076|3.490398|0.500000| |17.551910|8.857951|7.604748|4.414602|4.841179|4.854900|4.449727|30.102001|3.071529|2.712094|3.119459|0.060983|2.025487|3.230535|2.091105|1.898987|2.026639|4.207854|2.418047|3.855939|1.899889|1.652720|2.848385|2.764760|4.194772|3.977962|3.437115|5.848084|3.639949|3.222541|0.301150|0.500000| |17.568489|8.815474|9.403129|5.961476|6.202524|5.831375|5.127645|29.968958|3.195113|2.703105|3.156254|0.063082|2.016981|3.251075|2.024860|1.814705|1.891860|3.877749|2.291783|3.673758|1.749328|1.594537|2.787666|2.645853|5.764589|4.839189|4.183815|7.588847|5.099839|4.523591|0.300549|0.300825|0.500000| |8.847428|17.651194|12.564646|6.983354|6.587933|6.142640|5.732052|32.584733|3.301846|2.769794|3.197188|0.063719|2.037845|3.277089|2.050531|1.835645|1.924661|3.974560|2.342351|3.791004|1.780332|1.601677|2.763695|2.679976|6.775137|7.019437|5.008199|7.681254|4.855172|3.773135|0.173198|0.213151|0.211753|0.500000| |8.819532|17.616948|12.574729|5.708559|6.154566|6.621532|7.058854|48.518798|4.176091|3.498897|3.843858|0.074664|2.415834|3.789986|2.476679|2.186291|2.328190|4.977916|2.938488|4.953487|2.125059|1.859933|3.175892|3.093638|4.690109|4.459732|3.489008|5.685847|3.643587|3.112908|0.210450|0.212765|0.173015|0.304373|0.500000| |3.502395|3.736591|6.251992|4.066239|6.423254|9.522102|6.740015|56.489525|17.614832|8.908568|9.576109|0.203386|4.666544|7.044021|4.064689|3.123254|2.993191|6.305479|4.500799|8.281595|2.468581|2.607516|4.698396|4.042276|3.106512|2.631299|2.286511|4.149146|2.770196|2.790280|0.111286|0.083569|0.090514|0.087517|0.105493|0.500000| |3.217421|3.708023|6.260711|4.063776|6.402492|9.439358|6.722877|56.493927|17.612009|8.902879|9.562610|0.204909|4.677773|7.110130|4.049596|3.115825|2.991717|6.307094|4.495059|8.286999|2.468023|2.588822|4.565333|4.071778|3.105700|2.716304|2.318503|4.092445|2.686620|2.600160|0.096793|0.078266|0.082171|0.089208|0.108649|0.303347|0.500000| |1.915971|1.958847|2.609095|1.703243|2.314343|2.603947|2.083850|18.327595|2.593976|3.156464|4.095060|0.072489|3.374093|5.250785|4.494461|5.784023|8.945827|12.511710|4.885278|5.240756|17.513772|4.703561|6.502724|9.112381|1.531026|1.475535|1.343589|2.327802|1.406099|1.362771|0.057112|0.053067|0.048349|0.050233|0.060142|0.065704|0.067307|0.500000| |1.971595|1.962840|2.607641|1.702844|2.314209|2.604065|2.083273|18.315432|2.591128|3.151752|4.088561|0.072303|3.361851|5.212433|4.500804|5.805320|8.925591|12.456178|4.879341|5.230666|17.508878|4.800778|6.886823|8.762813|1.530770|1.461168|1.337098|2.337792|1.417433|1.387854|0.059708|0.054649|0.049898|0.049922|0.059583|0.067239|0.065631|0.301498|0.500000| |1.738407|1.757525|2.375899|1.575045|2.165654|2.431237|1.907949|16.425114|2.415638|2.956345|4.038479|0.072133|3.505182|5.631413|4.657420|6.933556|9.110475|10.220751|4.474644|4.682938|17.664472|6.650286|8.506967|14.530354|1.419197|1.357343|1.245966|2.179493|1.318088|1.293500|0.052048|0.047778|0.044483|0.045113|0.052941|0.062700|0.062698|0.299398|0.297773|0.500000| |4.318511|5.705878|7.709105|6.311125|6.367380|5.295345|4.190144|23.223074|2.684675|2.273203|2.741335|0.055979|1.767950|2.912972|1.741615|1.571314|1.617606|3.246372|1.924003|3.022493|1.503167|1.400326|2.433608|2.357099|8.412909|17.798999|8.846568|10.461723|5.827280|4.027086|0.099699|0.110250|0.122610|0.215189|0.134825|0.072073|0.076580|0.042490|0.041662|0.038716|0.500000| |3.213161|3.522245|4.758522|4.061146|4.612292|3.822759|2.852730|16.621068|2.039691|1.778208|2.208063|0.045441|1.452989|2.433133|1.427265|1.307385|1.337307|2.627594|1.544786|2.360589|1.257695|1.187786|2.081899|2.008615|5.807585|8.629322|17.839999|16.473087|6.026418|4.282756|0.076751|0.085133|0.098397|0.116877|0.084912|0.056478|0.057544|0.035320|0.035065|0.032761|0.195426|0.500000| |3.710913|3.503272|5.241668|4.766997|5.998369|4.815757|3.357580|18.802044|2.401538|2.043581|2.559066|0.053465|1.656238|2.778693|1.596887|1.439799|1.450125|2.849235|1.711911|2.638214|1.341270|1.310095|2.341368|2.175589|5.780646|4.474935|4.845452|12.529345|8.951106|17.549907|0.095855|0.090243|0.127706|0.098153|0.081374|0.071249|0.065468|0.036795|0.037732|0.035000|0.099994|0.112613|0.500000| |3.110399|3.159672|4.986285|4.822371|6.622585|5.034120|3.304535|18.166914|2.403730|2.027629|2.574310|0.054585|1.659916|2.811193|1.577508|1.416022|1.412579|2.760569|1.673532|2.574492|1.299889|1.293997|2.319816|2.147333|5.809239|4.489490|4.846779|12.473518|8.966527|17.558477|0.081361|0.075928|0.100110|0.089132|0.075226|0.071219|0.067404|0.035715|0.036242|0.034067|0.100512|0.112609|0.301497|0.500000| |3.971477|3.943270|6.591386|6.591339|9.265728|6.810694|4.387949|22.833568|2.973154|2.431500|3.032051|0.064179|1.916803|3.205565|1.818454|1.610346|1.608074|3.183306|1.950157|3.059688|1.464673|1.454052|2.608102|2.392773|6.830937|4.610385|4.434292|10.223508|8.989100|17.641080|0.106138|0.092095|0.131000|0.105553|0.091250|0.090275|0.081633|0.040052|0.040952|0.038126|0.104819|0.100442|0.299138|0.301427|0.500000| 1733.041650 -9541.203740 3552.546378 -199.104658 -4454.720369 2719.691855 -1735.028515 2.001146 40C0E80000000000 448297362EDC0062 440622C8415228F1 416531AD5FFFFFFE C062800000000000 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