Version2.1 2020-12-29T17:35:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccc6c(c5)OCO6 C05413770 RHF 6-31G(d) (6D,7F) c1cc(sc1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccc6c(c5)OCO6 C01[X(C21H20N4O6S2)] 153 C1 543 O=S(=O)(c1cccs1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccc2c(c1)OCO2 O=S(=O)(c1cccs1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccc2c(c1)OCO2 O=[S](=O)(N[C@H]1CO[C@@H]2[C@H](CO[C@H]12)Nc3nccc(n3)c4ccc5OCOc5c4)c6sccc6 InChIKey=BIOIYAUGDMYXDT-IQGAEYHTSA-N InChI=1S/C21H20N4O6S2/c26-33(27,18-2-1-7-32-18)25-15-10-29-19-14(9-28-20(15)19)24-21-22-6-5-13(23-21)12-3-4-16-17(8-12)31-11-30-16/h1-8,14-15,19-20,25H,9-11H2,(H,22,23,24)/t14-,15-,19+,20+/m0/s1 InChI=1/C21H20N4O6S2/c26-33(27,18-2-1-7-32-18)25-15-10-29-19-14(9-28-20(15)19)24-21-22-6-5-13(23-21)12-3-4-16-17(8-12)31-11-30-16/h1-8,14-15,19-20,25H,9-11H2,(H,22,23,24)/t14-,15-,19+,20+/m0/s1/f/h24H c1cc(sc1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccc6c(c5)OCO6 C01[X(C21H20N4O6S2)] 153 C01 543 O=S(=O)(c1cccs1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccc2c(c1)OCO2 O=S(=O)(C1=[CH][CH]=[CH]S1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N[C]1[N][CH][CH][C]([N]1)[C]1[CH][CH][C]2[C]([CH]1)OCO2 O=[S](=O)(N[C@H]1CO[C@@H]2[C@H](CO[C@H]12)N[C]3[N][CH][CH][C]([N]3)[C]4[CH][CH][C]5OCO[C]5[CH]4)c6sccc6 InChIKey=BIOIYAUGDMYXDT-IQGAEYHTSA-N InChI=1S/C21H20N4O6S2/c26-33(27,18-2-1-7-32-18)25-15-10-29-19-14(9-28-20(15)19)24-21-22-6-5-13(23-21)12-3-4-16-17(8-12)31-11-30-16/h1-8,14-15,19-20,25H,9-11H2,(H,22,23,24)/t14-,15-,19+,20+/m0/s1 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 16 6 16 8 8 7 6 1 6 8 6 1 6 1 8 6 6 1 7 6 7 6 6 6 7 6 6 6 6 6 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 1.00783 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 12.00000 1.00783 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 1.00783 4975.5343 57468.2355 60559.5947 1.00000 0.00113 -0.00257 -0.00111 0.99998 0.00561 0.00258 -0.00560 0.99998 1 0.01741 0.00151 0.00143 0.36272 0.03140 0.02980 9.04 15.56 19.55 35.29 44.19 52.87 57.51 91.35 100.81 135.33 155.59 180.00 186.91 228.02 243.81 261.83 275.17 305.23 325.92 343.77 387.56 398.87 426.25 454.69 462.56 498.28 539.50 551.48 589.52 609.22 623.92 655.26 674.36 719.29 736.22 760.33 765.90 802.13 826.61 861.92 893.26 924.03 941.52 949.76 965.21 977.49 1009.87 1035.00 1057.02 1081.38 1124.75 1152.93 1164.66 1169.86 1177.36 1188.28 1244.97 1295.01 1297.24 1318.00 1332.23 1342.36 1352.45 1384.88 1427.58 1444.38 1466.91 1469.05 1482.10 1523.12 1525.64 1529.21 1569.23 1573.58 1592.32 1616.80 1629.55 1629.80 1654.40 1668.50 1689.05 1701.27 1702.87 1729.32 1741.06 1752.44 1763.78 1771.83 1792.87 1807.80 1814.66 1817.65 1833.46 1841.67 1857.76 1870.08 1890.81 1929.65 1931.12 1960.18 1987.75 1988.92 2023.21 2036.47 2052.25 2063.32 2079.62 2104.82 2107.80 2117.53 2126.20 2144.14 2167.57 2176.21 2189.12 2214.05 2247.07 2280.59 2282.43 2289.36 2306.13 2348.30 2352.30 2409.54 2411.93 2415.25 2455.29 2466.19 2513.80 2548.47 2595.59 2612.30 2626.48 4570.50 4601.95 4605.47 4636.15 4675.00 4680.73 4759.71 4797.47 4811.75 4834.98 4844.90 4879.84 4904.21 4904.32 4935.89 4936.06 4944.99 4954.60 5494.68 5564.46 0.436815 0.463107 0.464051 0.372682 -2268.314775 -2268.288483 -2268.287539 -2268.378908 3.064531D-04 MUNgauss RevisionA2.0 retrievium 29-Dec-2020 DUDE c1cc(sc1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccc6c(c5)OCO6 C05413770 RHF 6-31G(d) (6D,10F) C1 488.082428 |X|Y|Z| 48.269633 26.043101 171.820782 59.999476 31 6 7 8 16 21 4 4 2 |36.858105| |13.321025|36.858105| |8.266034|14.131170|36.858105| |7.435171|7.418774|11.014791|388.023441| |14.131030|8.258938|7.787106|78.841269|36.858105| |4.766920|6.912539|10.876862|44.395266|4.566363|388.023441| |3.959030|5.021882|7.442523|42.795135|4.103380|94.734541|73.516695| |4.328413|6.361843|7.410100|32.486889|3.855724|94.771444|13.545387|73.516695| |4.042913|5.352653|7.045958|35.938467|3.918330|82.824064|13.589947|13.879468|53.358707| |3.395934|4.079931|5.251071|32.805070|3.494570|50.028634|11.679010|9.007604|17.835308|36.858105| |3.625025|4.210513|5.659491|39.627162|3.923471|47.655026|12.268434|8.173272|12.541781|17.643809|0.500000| |2.747442|3.227753|3.987857|25.722884|2.824298|38.994480|10.543270|7.810032|10.246130|12.434007|0.246024|36.858105| |2.421610|2.734906|3.257086|22.246055|2.521039|28.515678|7.592317|5.959035|7.142680|8.223991|0.195613|13.566617|73.516695| |2.459025|2.753794|3.191833|21.663059|2.535458|26.618004|6.576764|5.663726|7.081380|7.901028|0.182462|8.342212|24.146724|36.858105| |2.244499|2.514345|2.837321|18.881229|2.274657|23.712854|5.760887|5.285064|6.159398|5.994128|0.137108|6.659859|16.562409|17.531063|0.500000| |3.009848|3.457656|4.062386|26.438266|3.065639|33.700821|7.672167|6.905198|10.446162|12.453998|0.249098|7.998245|14.288072|12.361037|0.241516|36.858105| |2.957042|3.445446|3.877573|24.034240|2.909853|32.316769|6.972012|7.068299|10.136349|8.769325|0.177557|6.441696|10.885435|8.685822|0.224989|17.526967|0.500000| |3.133220|3.428567|3.940629|27.569917|3.275677|29.082605|6.682876|5.960191|7.867937|7.797769|0.215083|5.390876|10.208176|8.061661|0.170512|13.642290|0.259251|73.516695| |2.574186|2.740970|3.065853|22.051493|2.702351|22.636835|5.414415|4.830490|5.655671|5.391971|0.149612|4.502490|9.586978|8.040413|0.180001|8.362623|0.185492|24.029612|36.858105| |2.326613|2.509726|2.863671|20.568676|2.450984|22.237471|5.571918|4.741008|5.473658|5.582951|0.152155|5.392715|13.854070|12.459893|0.243668|7.884543|0.166136|14.600342|12.439394|36.858105| |2.361138|2.522469|2.927479|21.830530|2.541901|22.489295|5.845175|4.697966|5.314348|5.492804|0.163563|5.391257|13.697385|8.939481|0.176857|6.578849|0.137148|12.598206|8.889962|17.571262|0.500000| |1.983409|2.118356|2.359380|16.872620|2.069982|18.237774|4.584266|4.030182|4.304951|4.034795|0.108384|4.165458|10.293785|7.731667|0.209031|5.228089|0.126370|9.367807|7.590725|13.178676|0.252339|53.358707| |1.824858|1.912002|2.106382|15.404753|1.920026|15.855958|4.015914|3.527557|3.601864|3.248075|0.090380|3.301799|7.598691|5.075732|0.135989|3.949231|0.097678|7.501421|5.898012|7.729134|0.193999|19.061746|36.858105| |1.897005|1.955468|2.150494|16.136126|2.022992|15.739383|3.985493|3.468168|3.526037|3.152031|0.090842|3.070558|6.764817|4.437394|0.113110|3.765718|0.092044|7.690656|6.120814|6.830573|0.191199|11.266484|14.397528|53.358707| |1.716986|1.748982|1.900941|14.362610|1.832164|13.751121|3.493023|3.067342|3.001059|2.599219|0.075112|2.549071|5.416379|3.400131|0.088944|2.990472|0.075045|6.000257|4.375127|4.639914|0.132520|7.441896|8.516648|19.618710|36.858105| |1.537978|1.572235|1.698274|12.671529|1.626418|12.406577|3.158263|2.806488|2.683679|2.290394|0.065144|2.301376|4.864125|2.991471|0.080875|2.599682|0.066566|5.011996|3.515230|3.832409|0.107089|6.459418|7.176577|10.904426|13.851565|36.858105| |1.507619|1.560136|1.689126|12.390673|1.580255|12.576571|3.202400|2.862587|2.744757|2.353714|0.065667|2.425465|5.227146|3.216562|0.089603|2.691662|0.069444|5.011841|3.510791|4.035797|0.109095|7.437913|8.398894|9.508148|8.098388|13.634887|36.858105| |1.624534|1.700916|1.856377|13.469580|1.697071|14.040496|3.567856|3.179607|3.129262|2.741210|0.075409|2.862355|6.413230|4.058534|0.114788|3.218207|0.082327|5.882518|4.249970|5.259446|0.135779|11.383427|14.332346|10.965246|7.111547|8.065578|14.438149|53.358707| |1.355893|1.403922|1.509502|10.986820|1.411963|11.280649|2.874578|2.602016|2.430641|2.044455|0.056572|2.133364|4.496300|2.700430|0.076798|2.292481|0.060224|4.174988|2.804189|3.173142|0.085723|5.556290|5.267775|6.154645|5.083723|7.533185|12.808268|10.840531|36.858105| |1.263868|1.299541|1.392230|10.208070|1.319832|10.319383|2.641264|2.386758|2.189008|1.820598|0.050822|1.892010|3.907180|2.302377|0.064641|2.001378|0.052618|3.661784|2.403133|2.662754|0.073596|4.400038|4.015835|5.082823|4.381176|6.358231|7.610300|7.140627|13.747304|36.858105| |1.161800|1.195200|1.274032|9.286498|1.207272|9.460218|2.419439|2.207886|1.990846|1.635163|0.045412|1.707002|3.471361|2.025370|0.057366|1.779190|0.047257|3.219428|2.069695|2.272412|0.062571|3.669403|3.171396|4.010138|3.318149|4.347038|5.014771|5.401049|7.825903|13.622009|36.858105| |1.141265|1.180680|1.256060|9.059501|1.178314|9.398023|2.394121|2.208030|1.984789|1.623272|0.044612|1.706695|3.465212|2.025657|0.058334|1.771651|0.047503|3.164048|2.023932|2.229146|0.060458|3.626031|3.037504|3.726493|2.960787|3.718455|4.499653|5.219646|6.936493|8.093925|13.952006|36.858105| |1.207138|1.256806|1.339616|9.586448|1.241923|10.103294|2.562945|2.374401|2.158805|1.775285|0.048330|1.877022|3.855451|2.280232|0.066783|1.963265|0.052854|3.475893|2.245238|2.502526|0.066627|4.194384|3.481696|4.089801|3.149476|3.913959|5.115279|6.249566|8.057303|6.993488|7.934146|13.774077|36.858105| 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|1.062579|1.099473|1.164542|8.361601|1.092693|8.718121|2.217995|2.063695|1.828702|1.479758|0.040544|1.557582|3.118425|1.810577|0.052328|1.601475|0.043265|2.841898|1.789825|1.952908|0.052939|3.107876|2.525408|3.130247|2.448012|2.944593|3.422741|4.166117|4.668095|5.206403|7.766415|14.087005|8.540943|5.404013|14.924602|13.505081|73.516695| |17.759182|8.603372|5.743619|37.648067|8.897433|27.426048|5.808054|6.569076|4.625360|2.903023|0.084573|2.406524|3.831233|2.205585|0.056701|2.655187|0.073562|4.930634|2.334089|2.103870|0.058884|2.481504|1.690939|2.392812|1.605949|1.446783|1.416282|2.064491|1.280822|1.198016|1.105494|1.086939|1.147158|1.248083|1.952636|1.020806|1.804862|0.500000| 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|3.656587|4.816387|5.670485|29.194862|3.423252|61.614307|10.581568|14.049135|25.939376|9.020176|0.179066|6.604352|8.549460|4.920104|0.126896|6.942294|0.218361|9.088945|3.857555|3.734082|0.097639|4.139660|2.535051|3.327785|2.093261|1.894150|1.955444|3.039706|1.747681|1.569859|1.435937|1.442225|1.575909|1.752513|2.699298|1.372832|2.372567|0.088222|0.137615|0.080648|0.500000| |2.708499|3.159176|3.971578|26.355863|2.825756|39.086567|12.223872|7.715650|8.592567|8.671891|0.218155|17.671600|16.687948|5.964340|0.138166|5.719304|0.132932|7.839622|3.790087|4.489502|0.132450|4.917389|2.994169|3.850501|2.398148|2.178527|2.278675|3.591250|2.023128|1.818614|1.648464|1.640516|1.785476|2.000222|3.011842|1.534474|2.671426|0.065644|0.082899|0.070215|0.150717|0.500000| |2.598132|3.091491|3.691768|22.813179|2.600654|37.102395|9.422953|8.133691|9.663278|8.777769|0.173983|17.477889|16.430690|6.981409|0.181543|6.773019|0.176018|8.166313|3.933522|4.554846|0.120635|5.128492|3.004561|3.746707|2.321223|2.133593|2.273957|3.642664|2.035672|1.804743|1.645639|1.663164|1.838251|2.061150|3.142524|1.584481|2.719917|0.064035|0.084584|0.064351|0.199294|0.300187|0.500000| |2.401398|2.558461|2.784533|19.505402|2.466588|20.610388|4.840095|4.546350|5.123469|4.567794|0.120868|3.943611|8.197178|6.835926|0.178113|7.026117|0.182887|16.401890|17.509454|8.796301|0.174314|9.786585|5.656146|7.563763|4.149007|3.451678|3.513169|5.803367|2.842010|2.409557|2.087176|2.063913|2.315301|2.759966|3.789172|1.853275|3.251534|0.061432|0.068090|0.064352|0.101339|0.092199|0.100803|0.500000| |2.545085|2.633550|2.919841|21.884798|2.723365|20.723275|5.018383|4.423555|4.912799|4.487020|0.132227|3.788782|7.832814|5.736294|0.133459|5.979197|0.138624|16.709642|17.696946|8.673195|0.218890|8.619564|5.769406|9.445194|4.972392|3.773291|3.573650|5.630087|2.811643|2.445648|2.087785|2.010161|2.197613|2.606724|3.535073|1.758615|3.148351|0.064425|0.067962|0.072279|0.092127|0.092804|0.092000|0.299758|0.500000| |1.879276|2.024315|2.251376|15.853738|1.945086|17.768240|4.491025|3.981278|4.170322|3.856868|0.100901|4.226307|10.648157|7.450134|0.228962|4.817479|0.120397|7.988058|5.756559|9.090631|0.194971|26.047795|9.641894|8.235911|4.528586|4.244697|5.186353|10.986097|4.136715|3.237811|2.748375|2.777998|3.285240|4.186038|5.250688|2.463459|4.250200|0.048093|0.054336|0.051061|0.083192|0.101803|0.109506|0.157854|0.134201|0.500000| |1.735726|1.745869|1.888913|14.491892|1.866705|13.418355|3.405278|2.987704|2.891254|2.472077|0.072484|2.380582|4.926699|3.057818|0.079102|2.797866|0.070333|5.730845|4.043437|4.051380|0.118279|5.982599|5.949538|12.731848|17.697089|8.930656|5.694476|6.905929|4.097159|3.769284|2.961555|2.628355|2.730330|3.284067|4.118563|2.081418|3.941832|0.045218|0.045660|0.051571|0.055716|0.062780|0.060085|0.105353|0.133216|0.102932|0.500000| |1.440368|1.462645|1.569373|11.747866|1.523043|11.378343|2.896923|2.589621|2.429003|2.040942|0.058194|2.044989|4.230402|2.564237|0.069519|2.279765|0.058923|4.385676|2.982233|3.167904|0.089132|5.100437|5.115188|7.765757|8.920809|17.796478|8.772372|7.760595|6.810166|6.867741|4.669949|3.792586|3.780976|4.611439|5.325153|2.691485|5.347463|0.037837|0.038825|0.041883|0.047712|0.054265|0.052992|0.081730|0.089271|0.095454|0.213852|0.500000| |1.276738|1.305121|1.399464|10.365773|1.341212|10.289738|2.642492|2.368606|2.170339|1.806270|0.050952|1.862195|3.828173|2.245976|0.062061|1.972832|0.051504|3.653530|2.393517|2.627628|0.073939|4.239424|3.917268|5.234173|4.753380|7.052239|7.022207|6.550663|8.925294|17.752419|8.958228|5.734729|5.017368|5.614862|6.594133|3.452930|7.432336|0.033608|0.034881|0.036767|0.042964|0.050009|0.048940|0.065832|0.068831|0.084697|0.116679|0.240041|0.500000| |1.107225|1.134492|1.206479|8.827171|1.152044|8.914702|2.284145|2.083943|1.860286|1.518427|0.042355|1.579745|3.178097|1.840805|0.051793|1.636669|0.043485|2.969195|1.887973|2.052285|0.056998|3.237670|2.762215|3.582203|2.978286|3.779825|4.082746|4.512153|5.586864|8.803300|17.750835|8.929804|5.637203|4.881291|7.761756|4.650005|12.174441|0.029329|0.030578|0.031548|0.037218|0.042648|0.042287|0.052627|0.053221|0.066878|0.075909|0.116189|0.214424|0.500000| |1.381976|1.451214|1.557159|11.064473|1.419925|11.857610|2.988260|2.765480|2.598643|2.178877|0.058621|2.310224|4.902488|3.004005|0.090247|2.491151|0.066943|4.382844|2.929066|3.362655|0.086138|6.141939|5.106342|5.405352|3.906284|4.711538|7.051482|10.336170|8.809713|5.613836|4.884048|5.634662|8.938634|17.787948|12.170779|4.654574|7.766501|0.036259|0.039409|0.038085|0.052800|0.059676|0.062722|0.085438|0.077744|0.138786|0.089511|0.114281|0.123543|0.106396|0.500000| |1.052279|1.097531|1.163829|8.268830|1.076313|8.820466|2.246675|2.102778|1.849436|1.490898|0.040444|1.593809|3.178392|1.824306|0.053445|1.602997|0.043589|2.789283|1.733866|1.913873|0.051582|3.028725|2.366717|2.874211|2.166981|2.505475|2.953576|3.848873|3.751402|3.763175|4.633795|6.662109|6.657136|4.637833|16.563799|17.595587|16.566207|0.027897|0.030011|0.029086|0.037745|0.042746|0.044028|0.049260|0.046878|0.066391|0.054425|0.068649|0.087594|0.115414|0.115480|0.500000| |1.027547|1.067820|1.124491|7.978214|1.047751|8.455693|2.133750|2.021894|1.777391|1.422990|0.038576|1.497919|2.967713|1.733288|0.050890|1.544433|0.042328|2.713137|1.692498|1.828292|0.048824|2.887208|2.267797|2.787770|2.120045|2.453747|2.841391|3.653726|3.582966|3.593792|4.419199|6.324748|6.315440|4.419830|16.597097|17.666556|16.588216|0.027358|0.029256|0.028368|0.036384|0.039909|0.041428|0.048691|0.045965|0.062352|0.053615|0.068075|0.084009|0.110999|0.110977|0.297195|0.500000| 2266.167645 -12392.321217 4575.921157 -242.812307 -5793.044722 3524.293080 -2268.751642 2.001140 41272BC00000000B 4535F1601FB4ABC0 44B61D9B56616E9D 4271A70A36182000 C03FFFFFFFFFFFFE 4532C96C673DDC31