Version2.1 2020-08-16T14:10:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H](c2c(=O)[nH]c3ccccc3n2)SC4[NH+]=c5ccccc5=[NH+]4 C64020225 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H](c2c(=O)[nH]c3ccccc3n2)SC4[NH+]=c5ccccc5=[NH+]4 C01[X(C22H18N4O1S1)] 132 C1 460 O=c1[nH]c2ccccc2nc1[C@@H](c1ccccc1)SC1[NH+]=c2c(=[NH+]1)cccc2 O=c1[nH]c2ccccc2nc1[C@@H](c1ccccc1)SC1[NH+]=c2c(=[NH+]1)cccc2 O=C1Nc2ccccc2N=C1[C@H](SC3[NH+]=C4C=CC=CC4=[NH+]3)c5ccccc5 InChIKey=HFPOTEUKHFGUEQ-HXUWFJFHSA-P InChI=1S/C22H16N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22H,(H,24,27)/p+2/t20-/m1/s1 InChI=1/C22H16N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22H,(H,24,27)/p+2/t20-/m1/s1/fC22H18N4OS/h24-26H/q+2 c1ccc(cc1)[C@H](c2c(=O)[nH]c3ccccc3n2)SC4[NH+]=c5ccccc5=[NH+]4 C01[X(C22H18N4O1S1)] 132 C01 460 O=c1[nH]c2ccccc2nc1[C@@H](c1ccccc1)SC1[NH+]=c2c(=[NH+]1)cccc2 [OH][C]1[NH][C]2[CH][CH][CH][CH][C]2[N][C]1[C@@H]([C]1[CH][CH][CH][CH][CH]1)S[C@@H]1[NH][C]2[CH]=CC=CC2=N1 O[C]1N[C]2[CH][CH][CH][CH][C]2[N][C]1[C@H](S[C@@H]3N[C]4C=CC=CC4=N3)[C]5[CH][CH][CH][CH][CH]5 InChIKey=RMYUKKDTBPLECL-IFMALSPDSA-N InChI=1S/C22H18N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22,24-25,27H/t20-,22-/m1/s1 InChI=1/C22H18N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22,24-25,27H/t20-,22-/m1/s1 2669.6936989275 -1533.2331179 1-A 11612.4904 100 360 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20277 -20.88668 -15.91570 -15.90522 -15.85659 -15.84947 -11.65464 -11.60236 -11.59901 -11.55965 -11.54915 -11.53836 -11.52825 -11.52781 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14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 4982.0171 17510.8294 20057.7831 0.99999 0.00300 -0.00231 -0.00298 0.99993 0.01184 0.00235 -0.01183 0.99993 1 0.01739 0.00495 0.00432 0.36225 0.10306 0.08998 24.32 36.65 58.38 67.70 72.98 97.53 103.02 169.47 196.91 225.38 227.29 286.14 324.69 365.42 382.06 429.35 440.21 480.34 514.33 538.21 636.03 647.39 656.94 685.52 702.99 720.59 744.29 750.56 764.67 765.88 836.06 857.39 861.31 878.61 896.73 946.38 970.60 988.21 1042.55 1077.92 1103.40 1118.16 1148.68 1169.30 1181.84 1202.31 1215.46 1237.52 1245.99 1250.38 1269.88 1327.14 1337.12 1353.90 1366.57 1387.97 1402.43 1405.87 1414.78 1442.69 1464.73 1525.37 1546.70 1567.16 1596.41 1604.28 1606.26 1624.61 1629.33 1655.70 1662.53 1671.10 1681.45 1686.01 1712.86 1755.79 1785.42 1818.39 1820.10 1858.84 1874.22 1882.34 1885.37 1896.34 1917.62 1931.27 1964.01 1983.85 1996.76 2006.31 2030.06 2079.39 2093.25 2100.24 2130.27 2187.09 2188.56 2252.59 2257.81 2272.21 2336.79 2362.83 2401.00 2401.72 2442.19 2467.82 2555.17 2557.93 2567.28 2592.13 2595.03 2604.80 2685.25 2709.00 4687.23 4695.26 4821.46 4855.28 4868.97 4872.96 4881.38 4891.01 4896.88 4897.23 4909.21 4910.46 4922.85 4924.95 4933.41 5407.53 5501.58 5769.51 0.389804 0.410539 0.411483 0.337435 -1532.843313 -1532.822579 -1532.821635 -1532.895683 2.483582D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE c1ccc(cc1)[C@H](c2c(=O)[nH]c3ccccc3n2)SC4[NH+]=c5ccccc5=[NH+]4 C64020225 RHF 6-31G(d) (6D,10F) C1 386.120133 |X|Y|Z| 46.309837 28.129822 93.148212 49.507567 27 6 7 16 22 4 1 |36.858105| |13.770040|36.858105| |7.939152|13.722866|36.858105| |6.846187|7.903758|13.721375|36.858105| |7.924509|6.866626|7.938596|13.686214|36.858105| |13.713794|7.940892|6.884684|7.920778|13.775085|36.858105| |4.432009|5.034832|7.633933|12.562708|7.476417|4.997549|36.858105| |4.028904|4.859825|7.509124|8.986961|5.609016|4.216995|17.589966|0.500000| |3.722007|4.066222|5.470447|7.450960|5.792460|4.198072|12.471598|0.249945|36.858105| |2.933574|3.216550|4.108863|4.923298|4.050055|3.190732|7.409548|0.196307|13.211001|36.858105| |2.656419|2.946547|3.737960|4.288365|3.510422|2.833510|6.391189|0.194143|7.796616|14.658923|73.516695| |2.597946|2.793182|3.388093|3.895380|3.409053|2.806539|5.074435|0.134406|8.061280|14.587728|15.373253|53.358707| |2.301725|2.475285|2.949797|3.296886|2.914185|2.455416|4.190807|0.115495|5.826411|9.630839|14.477657|25.790076|0.500000| |2.646964|2.778752|3.262381|3.739992|3.434234|2.883907|4.448788|0.112994|6.910542|8.054132|9.657951|18.780790|0.255627|36.858105| |2.273465|2.359457|2.672097|2.959785|2.794316|2.442993|3.357057|0.087519|4.590754|5.236026|7.313854|10.665780|0.200408|13.672287|36.858105| 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|3.545184|4.090583|4.940109|4.875520|4.014362|3.521613|5.036450|0.160266|3.632601|3.280445|6.261446|3.648890|0.069346|2.402837|2.047406|1.876505|1.937529|2.220892|2.543550|4.173715|36.807702|8.687381|20.510967|0.115485|36.858105| |3.205639|3.791286|4.337725|3.936199|3.288151|3.033034|3.950210|0.128026|3.064096|2.846750|5.450012|3.260656|0.062865|2.163618|1.876985|1.729179|1.775439|2.004823|2.262982|3.610569|26.955442|5.252946|10.537839|0.096860|13.099338|36.858105| |3.249004|3.781579|3.998084|3.532813|3.084768|2.984508|3.342005|0.103253|2.666144|2.448882|4.564683|2.871304|0.055332|1.948756|1.711927|1.600591|1.657079|1.862617|2.058396|3.249371|22.697559|4.216275|7.220914|0.079124|8.005316|14.290337|36.858105| |3.638046|4.031012|4.030439|3.632876|3.335667|3.339020|3.268600|0.096043|2.598073|2.329633|4.240157|2.748248|0.052528|1.896868|1.668385|1.577628|1.653659|1.868496|2.037852|3.233702|22.685878|4.216564|6.444280|0.073154|6.860542|7.765316|12.949811|36.858105| |4.096967|4.328434|4.393587|4.202675|3.987774|3.943691|3.699028|0.104672|2.857980|2.504267|4.506357|2.925027|0.055372|2.024438|1.764457|1.669821|1.763628|2.014849|2.203528|3.555603|26.736889|5.196946|7.218726|0.078541|7.515375|6.476479|7.628984|14.110593|36.858105| |4.062236|4.401699|4.970879|5.100132|4.586255|4.134285|4.740598|0.135116|3.439281|2.988483|5.453458|3.387114|0.063726|2.296628|1.966340|1.833494|1.925625|2.222296|2.493016|4.115819|36.213224|8.428869|11.417169|0.098080|12.823082|7.507396|6.820377|8.138052|13.431931|36.858105| |4.000737|4.127182|4.799404|5.589538|5.279073|4.428348|5.436949|0.143693|3.860519|3.290909|5.938780|3.683174|0.068658|2.492762|2.111143|1.962092|2.067297|2.409128|2.728284|4.578015|48.760809|12.996865|11.330125|0.108395|8.604399|5.329137|4.704980|5.292553|7.673376|14.766430|53.358707| |4.047156|3.925996|4.352839|5.199015|5.485453|4.705395|4.845736|0.122030|3.628337|3.065509|5.401087|3.503267|0.065154|2.419569|2.064204|1.941508|2.065806|2.409513|2.681033|4.464726|44.011152|8.706570|7.973407|0.096309|5.961333|4.226731|3.944173|4.606162|6.676893|9.308962|25.897039|0.500000| |17.730648|8.919690|5.645111|4.939123|5.642523|8.903843|3.545770|0.091551|3.094037|2.527876|4.112946|3.112572|0.057010|2.347386|2.061539|2.057164|2.321784|2.738722|2.767800|4.432932|21.133040|2.946739|3.861910|0.066554|3.076885|2.867832|2.987765|3.388107|3.718362|3.519476|4.647180|0.097082|0.500000| |8.914820|17.728574|8.916123|5.634612|4.949650|5.643985|4.113049|0.115604|3.459275|2.867503|4.759358|3.451276|0.063424|2.517125|2.179608|2.111659|2.310450|2.709756|2.880719|4.671509|22.455882|3.222633|4.597710|0.077151|3.768254|3.720232|3.836520|4.007679|4.036392|3.928287|4.838484|0.093242|0.214726|0.500000| |5.652615|8.932721|17.689867|8.887754|5.636644|4.956064|7.102691|0.232082|5.282317|4.241028|7.106160|4.722121|0.085076|3.242727|2.666410|2.460747|2.618192|3.136421|3.645118|6.322558|31.872022|4.422946|6.766797|0.117508|5.176484|4.807415|4.266697|4.005513|4.127847|4.702097|5.953151|0.106869|0.124290|0.216096|0.500000| |5.646337|4.949494|5.640229|8.878956|17.725544|8.949140|6.883218|0.140055|5.832311|4.127966|6.299230|4.776825|0.083130|3.562764|2.894853|2.784494|3.165612|4.062592|4.501957|8.440374|45.101335|4.787560|5.280278|0.104424|3.655752|2.970763|2.766746|2.978676|3.572101|4.160124|6.908361|0.153608|0.124275|0.107482|0.123794|0.500000| |8.904695|5.648265|4.958905|5.640982|8.939179|17.727444|4.073433|0.096683|3.602550|2.833089|4.495390|3.473247|0.062621|2.658140|2.298784|2.304862|2.659097|3.239942|3.250685|5.356885|25.925340|3.359874|4.043289|0.073126|3.048569|2.654883|2.642427|2.984278|3.518270|3.601508|5.318837|0.119803|0.214772|0.124102|0.107591|0.216413|0.500000| |2.049524|2.140234|2.417394|2.640132|2.474257|2.179994|3.020446|0.080683|3.964325|4.760698|7.118351|9.610282|0.212790|8.845297|17.728151|8.915975|5.590644|4.892479|5.581087|5.708287|19.264278|2.198230|2.929345|0.093692|1.946555|1.799181|1.637058|1.583622|1.663307|1.851412|2.690600|0.053441|0.051961|0.055506|0.067942|0.070938|0.057100|0.500000| |2.003832|2.032548|2.205241|2.383663|2.337778|2.135076|2.547617|0.066601|3.186577|3.344878|5.025110|5.715296|0.112246|5.695464|9.007782|17.740203|8.863000|5.652430|4.958649|4.989831|16.250261|1.895127|2.493168|0.070166|1.700604|1.581038|1.471623|1.449940|1.526297|1.662262|2.406677|0.048679|0.051729|0.052901|0.060411|0.067153|0.057230|0.215749|0.500000| |2.398083|2.354046|2.488537|2.713231|2.782761|2.598175|2.739547|0.069394|3.365252|3.182461|4.675525|4.975114|0.091094|4.969846|5.624046|8.861055|17.751642|8.989650|5.646304|5.748387|17.100123|1.988055|2.572355|0.067369|1.781802|1.644106|1.550406|1.556808|1.656583|1.786372|2.596259|0.053306|0.062161|0.060439|0.065885|0.080133|0.070808|0.123690|0.215133|0.500000| |3.434069|3.292128|3.529383|4.055370|4.335102|3.916379|3.894235|0.093087|4.891379|4.025028|5.621269|5.769040|0.098138|5.626424|4.894832|5.609734|8.909244|17.753973|8.901373|9.919817|22.831756|2.553194|3.235006|0.082645|2.240582|2.018742|1.896932|1.929506|2.094841|2.286586|3.373720|0.069697|0.085613|0.080702|0.089026|0.125305|0.104669|0.106549|0.123768|0.213626|0.500000| |2.924369|3.062183|3.638003|4.271320|3.912824|3.224842|5.033149|0.138154|3.873021|3.598045|6.965841|3.978287|0.075900|2.582329|2.190093|1.987514|2.035037|2.327770|2.698773|4.393557|58.212653|17.564232|12.635427|0.134239|6.657551|4.519007|3.724614|3.723632|4.477093|6.518532|12.450999|0.204722|0.071140|0.075827|0.098524|0.112273|0.081666|0.058008|0.049914|0.051647|0.064460|0.500000| |2.850319|3.380113|3.905882|3.554002|2.948975|2.704315|3.716542|0.123969|2.984994|2.866792|5.626290|3.299084|0.064410|2.161911|1.884493|1.722550|1.748270|1.956500|2.220138|3.490566|25.051862|4.591816|9.307783|0.099452|8.698684|17.758575|8.976320|5.522316|4.745965|5.430218|5.888100|0.098366|0.071326|0.093425|0.124741|0.074879|0.066219|0.050625|0.043879|0.044856|0.054127|0.113416|0.500000| 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