Version2.0 2020-08-08T19:48:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSc1ccc(cc1)c2ccc3n(c2=O)C[C@H]4C[C@@H]3C[NH+](C4)Cc5cccs5 C04237314 RHF 6-31G(d) (6D,7F) CSc1ccc(cc1)c2ccc3n(c2=O)C[C@H]4C[C@@H]3C[NH+](C4)Cc5cccs5 C01[X(C23H25N2O1S2)] 153 C1 478 CSc1ccc(cc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C1)Cc1cccs1 CSc1ccc(cc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C1)Cc1cccs1 CSc1ccc(cc1)C2=CC=C3[C@@H]4C[C@H](CN3C2=O)C[NH+](C4)Cc5sccc5 InChIKey=UNTCDZABBGHJAP-FUHWJXTLSA-O InChI=1S/C23H24N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18H,11-15H2,1H3/p+1/t16-,18+/m0/s1 InChI=1/C23H24N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18H,11-15H2,1H3/p+1/t16-,18+/m0/s1/fC23H25N2OS2/h24H/q+1 CSc1ccc(cc1)c2ccc3n(c2=O)C[C@H]4C[C@@H]3C[NH+](C4)Cc5cccs5 C01[X(C23H25N2O1S2)] 153 C01 478 CSc1ccc(cc1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C1)Cc1cccs1 CS[C]1[CH][CH][C]([CH][CH]1)C1=[CH][CH]=C2N(C1=O)C[C@H]1C[C@@H]2C[NH](C1)CC1=[CH][CH]=[CH]S1 CS[C]1[CH][CH][C]([CH][CH]1)C2=CC=C3[C@@H]4C[C@H](CN3C2=O)C[NH](C4)Cc5sccc5 InChIKey=RCFOJAPFCTYKTK-FUHWJXTLSA-N InChI=1S/C23H25N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18,24H,11-15H2,1H3/t16-,18+/m0/s1 InChI=1/C23H25N2OS2/c1-27-19-6-4-17(5-7-19)21-8-9-22-18-11-16(13-25(22)23(21)26)12-24(14-18)15-20-3-2-10-28-20/h2-10,16,18,24H,11-15H2,1H3/t16-,18+/m0/s1 2847.9454965492 -1864.110331 1-A 16325.4114 108 370 478 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09643 -92.00205 -20.62561 -15.84828 -15.73659 -11.45615 -11.45452 -11.44316 -11.44021 -11.41339 -11.40041 -11.39720 -11.39465 -11.39083 -11.38413 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43 44 45 46 47 48 49 50 51 52 53 6 16 6 6 6 6 6 6 6 6 6 6 7 6 8 6 6 1 6 6 1 6 7 1 6 6 6 6 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7288.5286 24153.3184 28007.2900 0.99991 0.01354 -0.00221 -0.01356 0.99987 -0.00843 0.00209 0.00846 0.99996 1 0.01188 0.00359 0.00309 0.24761 0.07472 0.06444 18.88 29.70 34.41 52.27 60.97 75.61 102.33 111.62 136.63 195.32 210.82 251.02 284.87 325.42 344.44 349.83 373.68 389.44 422.24 458.19 486.30 516.30 560.30 575.06 594.92 620.34 644.94 652.72 688.91 718.40 730.17 750.69 788.27 836.93 847.94 883.54 896.92 951.59 963.39 986.54 1003.50 1071.72 1089.81 1125.00 1126.95 1150.05 1157.70 1161.62 1198.75 1216.90 1240.36 1266.79 1320.89 1335.60 1339.05 1354.26 1361.79 1376.44 1420.22 1434.71 1444.23 1462.87 1471.18 1499.19 1520.98 1537.29 1550.61 1556.01 1567.71 1573.85 1580.19 1598.38 1604.36 1611.03 1642.04 1651.37 1676.88 1699.25 1728.86 1746.53 1751.61 1756.61 1762.03 1833.22 1840.70 1844.00 1854.50 1873.65 1906.12 1913.14 1932.43 1958.58 1999.05 2023.73 2033.50 2072.38 2095.01 2109.56 2122.64 2129.49 2153.59 2163.32 2179.33 2185.99 2188.82 2193.50 2209.03 2220.64 2246.38 2253.22 2278.86 2298.51 2308.00 2318.73 2329.39 2348.72 2353.15 2359.62 2369.79 2385.31 2401.75 2414.07 2511.10 2530.46 2551.51 2598.82 2657.02 2774.14 4648.47 4651.86 4674.44 4690.91 4698.99 4701.06 4714.75 4719.22 4722.42 4778.33 4779.47 4783.55 4797.42 4800.00 4838.23 4840.82 4867.09 4868.04 4873.31 4890.36 4892.64 4916.25 4922.87 4966.59 5298.00 0.475539 0.498344 0.499289 0.419127 -1863.634792 -1863.611987 -1863.611042 -1863.691204 2.688647D-04 MUNgauss RevisionA2.0 retrievium 08-Aug-2020 DUDE CSc1ccc(cc1)c2ccc3n(c2=O)C[C@H]4C[C@@H]3C[NH+](C4)Cc5cccs5 C04237314 RHF 6-31G(d) (6D,10F) C1 409.140832 |X|Y|Z| 56.057132 109.827813 33.476153 59.068995 25 6 7 16 22 2 1 |36.858105| |10.545579|388.023441| |6.744624|76.384696|36.858105| |4.620897|50.129739|13.675388|36.858105| |3.647413|33.830278|7.914101|13.817930|36.858105| |3.536729|29.567151|6.776957|7.882117|13.662463|36.858105| |4.278304|33.192613|7.908467|6.904677|7.991789|13.712160|36.858105| |6.188148|48.242954|13.718045|7.967068|6.908014|7.882998|13.758997|36.858105| |2.789697|22.332474|4.433724|5.052513|7.635885|12.815586|7.565285|5.026689|36.858105| |2.447246|19.837843|3.723607|4.382208|6.328702|7.682810|5.217333|3.954536|14.167165|36.858105| |2.079419|16.411965|2.918171|3.308185|4.328485|4.997855|3.896167|3.100483|7.827133|13.272851|36.858105| |1.983553|15.254725|2.678261|2.935852|3.711065|4.427282|3.671814|2.914120|6.762736|7.940180|14.255311|36.858105| |2.153582|16.287148|2.907182|3.107477|3.920565|5.001721|4.286002|3.277497|7.779714|6.931976|8.064815|13.706265|53.358707| |2.555696|19.471218|3.660463|3.895407|5.128460|7.465586|6.162361|4.290458|12.940921|7.864873|6.770829|7.781424|18.486270|36.858105| |2.706373|19.966523|3.721146|3.763663|4.641952|6.581202|6.413061|4.536069|8.039709|5.382813|4.748555|5.414285|11.566234|15.861386|73.516695| |1.980163|14.633966|2.528068|2.638561|3.164266|3.851427|3.537983|2.841496|5.079639|4.537814|5.129422|7.589853|17.561196|7.917544|13.050895|36.858105| |1.718748|12.656177|2.125879|2.217763|2.598598|3.031001|2.811427|2.344177|3.840449|3.734165|4.505829|6.587895|10.320263|5.063993|8.288482|12.473876|36.858105| |1.633686|11.935555|1.976130|2.047363|2.356263|2.700825|2.546226|2.166885|3.280704|3.149037|3.645780|4.887003|7.623510|4.218797|7.321323|9.006539|17.563145|0.500000| |1.630434|12.225526|2.044249|2.181273|2.576703|2.911306|2.609832|2.199718|3.729555|3.909117|5.131984|7.571958|9.057598|4.499063|6.942301|7.625941|12.484641|0.244819|36.858105| |1.718129|13.033096|2.208524|2.382639|2.871889|3.275782|2.864463|2.376921|4.400404|4.996165|7.629528|12.564255|10.427743|5.007184|7.165336|6.525691|7.794507|0.155255|12.478479|36.858105| |1.637131|12.541842|2.103568|2.297659|2.754516|3.034799|2.626429|2.220346|3.958540|4.725800|7.311959|8.997752|7.752164|4.186833|6.084616|4.890203|5.589294|0.123841|8.805155|17.599407|0.500000| |1.656299|12.372279|2.072552|2.186482|2.574076|2.959105|2.693819|2.257639|3.808599|4.212364|5.749656|7.604356|8.018611|4.264236|6.381516|5.289342|6.562285|0.136747|7.608230|12.399061|0.250334|36.858105| |1.731442|12.685367|2.130522|2.194996|2.557685|3.028584|2.865908|2.380068|3.835680|3.910469|4.794701|6.395716|8.519624|4.599656|7.199208|6.141528|7.565552|0.155023|6.438142|7.616702|0.155342|12.685156|53.358707| |1.905435|13.973765|2.391208|2.455292|2.900593|3.552446|3.367252|2.718875|4.640238|4.589344|5.459664|7.340410|10.706703|5.760036|8.753299|6.888836|6.992738|0.143519|5.766673|7.110430|0.145664|9.357090|25.680135|0.500000| |1.664894|12.101359|2.014026|2.066253|2.383175|2.792977|2.669138|2.243519|3.452622|3.386091|4.016806|5.450250|8.074750|4.347697|7.227164|7.468631|12.442507|0.251682|7.581537|6.581829|0.136338|7.693876|17.253450|0.258290|36.858105| |1.636528|11.827462|1.949324|1.976123|2.244829|2.617740|2.555312|2.178063|3.137113|3.184911|3.678697|4.360539|5.861346|3.567798|5.837816|4.256498|4.931238|0.115267|4.369118|4.916262|0.114300|7.550487|17.117743|0.258948|7.648006|36.858105| |1.696068|12.285615|2.024347|2.045123|2.312641|2.691472|2.642501|2.263085|3.174004|3.282094|3.683166|4.039131|5.282095|3.408951|5.506841|3.563823|3.798833|0.090161|3.556196|4.238733|0.103810|6.108745|10.326718|0.203937|4.990272|12.740044|36.858105| |1.852963|13.279239|2.195954|2.179209|2.441612|2.882513|2.918556|2.499344|3.304351|3.316463|3.500612|3.705158|5.064208|3.484740|5.732059|3.353234|3.351588|0.080849|3.074405|3.601224|0.088926|4.627052|7.742942|0.174367|4.155286|7.500987|14.091732|36.858105| |1.828301|13.166570|2.148270|2.132281|2.355222|2.710612|2.740023|2.406650|3.011126|3.097303|3.194491|3.199333|4.244042|3.008833|4.932623|2.771098|2.748315|0.067404|2.620624|3.086328|0.079430|3.798284|5.690538|0.124989|3.226558|5.058535|8.203686|13.311777|36.858105| |1.662347|12.120658|1.958633|1.976825|2.186494|2.456773|2.419107|2.144638|2.753122|2.933430|3.126135|3.094171|3.937433|2.722836|4.407377|2.580202|2.632733|0.064684|2.599724|3.101634|0.082095|3.896309|5.432344|0.113361|3.071767|4.833258|7.709397|8.258927|14.148261|36.858105| |1.553468|11.380963|1.846274|1.887389|2.115836|2.378975|2.296020|2.012291|2.755390|2.973506|3.368353|3.482692|4.301081|2.816396|4.511414|2.871576|3.086037|0.074870|3.104900|3.758648|0.099116|5.218570|6.990340|0.134181|3.749779|6.713073|10.975874|7.456555|7.455879|11.075467|388.023441| |17.614037|55.957351|6.324997|4.429611|3.618692|3.603992|4.450180|6.330904|2.854465|2.456843|2.098202|2.029623|3.048131|2.679625|5.173357|2.084326|1.792448|0.047570|1.683589|1.755860|0.046174|1.685157|2.416999|0.054355|1.726463|1.669518|1.711323|1.863477|1.813124|1.643934|11.030970|0.500000| |17.616138|55.818032|6.159111|4.283350|3.516475|3.528048|4.391703|6.294157|2.810046|2.471238|2.102907|2.005751|2.960933|2.574746|4.827671|1.991190|1.735025|0.045611|1.639567|1.739610|0.045913|1.697283|2.429928|0.054772|1.701486|1.703338|1.783422|1.973701|1.961390|1.766397|11.588547|0.298109|0.500000| |17.610046|57.817941|5.085928|3.853606|3.102879|2.970589|3.447439|4.593096|2.420345|2.165876|1.869973|1.787219|2.616198|2.236878|4.186097|1.784515|1.568294|0.041640|1.495105|1.568053|0.041734|1.514804|2.145825|0.047765|1.521732|1.498775|1.551271|1.685078|1.671217|1.531542|10.193384|0.300901|0.301292|0.500000| |4.248611|48.354185|8.893899|17.721840|8.962156|5.628622|4.969054|5.654864|4.123507|3.799874|2.982365|2.641326|3.722709|3.290103|5.631566|2.361576|2.024412|0.052303|2.017840|2.191446|0.059540|2.007861|2.710985|0.061010|1.884109|1.803615|1.863807|1.967130|1.940843|1.823442|12.421925|0.110995|0.107113|0.103197|0.500000| |3.081518|28.116534|5.649682|8.997510|17.716705|8.884776|5.662381|4.970689|7.060146|6.808093|4.684174|3.864813|5.301444|4.805509|7.442441|3.127437|2.610110|0.065634|2.665712|2.993196|0.081470|2.620197|3.446318|0.078663|2.360717|2.202001|2.255919|2.334892|2.258107|2.136861|14.919022|0.084786|0.082352|0.075110|0.218117|0.500000| |3.821627|27.491796|5.652822|4.972479|5.664154|8.909142|17.764829|8.985171|6.955189|4.844788|3.836205|3.783739|6.272373|6.661112|13.346955|3.869456|3.035671|0.076094|2.729571|2.976337|0.074260|2.860068|4.295206|0.105055|2.938608|2.825865|2.910189|3.275922|2.993817|2.580872|17.417394|0.112423|0.111842|0.087250|0.107866|0.124126|0.500000| |7.298091|45.168910|8.876441|5.647101|4.974275|5.645732|8.994026|17.764697|4.110420|3.334029|2.727964|2.618948|4.022436|3.743204|7.247576|2.639557|2.207150|0.057206|2.047205|2.187733|0.056613|2.113348|3.076056|0.071279|2.144556|2.105812|2.190052|2.445118|2.357529|2.081658|13.785244|0.215559|0.224925|0.143743|0.123905|0.107892|0.219307|0.500000| |2.490946|20.772921|3.873278|4.748873|6.838685|7.088272|4.880486|3.921571|9.093421|17.734066|8.813275|5.682678|6.785128|5.590978|7.616839|3.614445|3.101929|0.074545|3.280342|4.092745|0.112751|3.591486|4.497255|0.104569|2.875230|2.812217|2.968124|3.031548|2.945871|2.828084|19.868506|0.068224|0.069842|0.061478|0.116802|0.218335|0.120734|0.091093|0.500000| |1.917167|15.176998|2.626894|2.983546|3.764608|4.089785|3.293401|2.730369|5.618451|8.741730|17.748216|9.101625|7.762790|4.901277|6.660090|4.148611|3.924866|0.090435|4.692997|7.041178|0.221294|5.559573|5.881383|0.129111|3.602003|3.460599|3.530212|3.289126|3.097629|3.148095|24.413100|0.053287|0.053884|0.048373|0.076649|0.115497|0.089417|0.067471|0.213483|0.500000| |2.063794|14.941137|2.576405|2.616952|3.075464|3.814857|3.700996|2.968893|4.767125|4.062128|4.303427|5.747304|12.492491|7.497919|14.765544|17.671854|8.794568|0.209183|5.537308|5.006165|0.109415|4.552418|7.821792|0.185362|7.033616|4.274999|3.586202|3.485275|2.832579|2.573885|19.960447|0.060874|0.057968|0.051465|0.064522|0.082121|0.117185|0.078009|0.092006|0.098557|0.500000| |1.974645|14.682851|2.523560|2.659296|3.176403|3.754446|3.408192|2.788089|4.764990|4.227706|4.620901|6.269034|12.420415|7.014800|12.309884|17.587954|8.889705|0.225714|6.718458|5.444420|0.122406|4.271802|6.273737|0.138154|5.513076|3.442941|2.969110|2.825854|2.409660|2.265555|17.691304|0.058113|0.054474|0.049588|0.066655|0.088234|0.100633|0.071590|0.095473|0.105963|0.305475|0.500000| |1.494122|11.147989|1.834052|1.945816|2.256880|2.506291|2.281474|1.960304|3.097499|3.268042|4.166512|5.506568|6.631509|3.596573|5.721795|5.513943|8.765957|0.211645|17.550041|8.807388|0.211538|6.967950|7.834458|0.135283|6.871790|4.240159|3.406011|2.886163|2.485273|2.511359|21.804252|0.042733|0.041790|0.038315|0.050476|0.064845|0.066160|0.051138|0.078804|0.111611|0.123087|0.139925|0.500000| |1.639340|12.396180|2.071597|2.236658|2.650650|2.939445|2.595327|2.201268|3.730178|3.896681|4.982863|6.879428|8.448276|4.436494|6.892757|7.051195|8.830901|0.210322|17.580404|8.819350|0.211047|5.515283|6.550769|0.127449|5.509251|3.525105|3.002975|2.681461|2.339588|2.316013|19.076114|0.047140|0.045402|0.041819|0.057849|0.077300|0.074120|0.056522|0.091408|0.126608|0.141555|0.202267|0.302752|0.500000| |1.514563|11.261070|1.854823|1.949425|2.254821|2.537181|2.338374|2.001978|3.142949|3.438010|4.473295|5.516532|6.193957|3.475380|5.400064|4.413724|5.800209|0.130200|6.970026|8.762289|0.214207|17.592878|12.412031|0.182184|6.995749|7.003995|5.463896|4.067615|3.428556|3.627217|36.013656|0.042785|0.043041|0.038757|0.050263|0.063962|0.068594|0.052497|0.084156|0.125420|0.107846|0.103499|0.210411|0.142084|0.500000| |1.689405|12.689500|2.128404|2.251080|2.651827|3.036056|2.753042|2.311448|3.885256|4.472266|6.090876|6.948425|7.154048|4.091182|6.052615|4.410801|4.919942|0.108324|5.516562|8.760950|0.215732|17.681602|12.379798|0.226634|5.620352|7.026419|6.941047|5.197605|4.420740|4.701480|46.054874|0.047339|0.048363|0.042887|0.057420|0.075002|0.080604|0.059931|0.108358|0.172646|0.109316|0.101872|0.141916|0.123131|0.300396|0.500000| |1.708338|12.234192|2.029846|2.048006|2.333734|2.760472|2.717801|2.292324|3.318898|3.140303|3.535571|4.565006|7.258780|4.237545|7.453573|6.882185|8.773237|0.214753|5.503940|4.948219|0.108400|5.620941|12.382864|0.225898|17.620823|7.144821|4.807129|4.233883|3.226311|2.977934|24.850199|0.049500|0.048675|0.043312|0.051627|0.063206|0.084868|0.061673|0.074713|0.087463|0.212800|0.144162|0.139996|0.123137|0.143143|0.126926|0.500000| |1.521375|11.048064|1.810840|1.859378|2.117976|2.425523|2.321213|1.991656|2.924993|2.928463|3.472941|4.469902|6.196993|3.514192|5.888405|5.464177|8.785596|0.218155|6.853547|5.731127|0.127752|6.954551|12.428451|0.181840|17.598884|7.144555|4.629092|3.746145|2.992774|2.932104|26.199731|0.043677|0.043145|0.038913|0.047605|0.058711|0.070029|0.053140|0.070820|0.089964|0.142730|0.123960|0.203579|0.140496|0.208373|0.142992|0.301227|0.500000| |1.653480|11.785033|1.933686|1.933552|2.173543|2.548458|2.547835|2.183003|2.988838|2.931592|3.262679|3.855595|5.519387|3.472381|5.913930|4.208630|4.749013|0.115647|3.939118|4.155243|0.097019|5.591968|12.422051|0.219702|7.466159|17.629759|8.974614|6.981876|4.658457|4.211629|36.965144|0.047146|0.047905|0.042057|0.048885|0.058568|0.079553|0.059357|0.072050|0.083938|0.124126|0.094898|0.105632|0.090516|0.146011|0.142838|0.232734|0.189984|0.500000| |1.500386|10.865996|1.768992|1.802158|2.032312|2.320609|2.250096|1.948664|2.746745|2.830729|3.304161|3.868220|5.045018|3.074870|5.057766|3.756233|4.574541|0.110735|4.264421|4.630480|0.111847|7.092382|12.365602|0.182115|6.871389|17.626225|8.831430|5.621222|4.284012|4.382551|46.235706|0.042458|0.043190|0.038432|0.046163|0.055941|0.068010|0.052368|0.070494|0.088900|0.102480|0.087147|0.122065|0.095361|0.217503|0.178063|0.169875|0.211050|0.302028|0.500000| |1.974694|13.946486|2.319090|2.264224|2.525829|3.040863|3.174916|2.698113|3.438944|3.301533|3.382845|3.640738|5.267871|3.733950|6.340827|3.550889|3.434025|0.083546|3.026944|3.434969|0.083490|4.200715|7.421211|0.176141|4.238028|6.685085|8.881682|17.714046|8.617460|5.743272|37.659613|0.055600|0.058688|0.049591|0.056244|0.066054|0.102260|0.074230|0.082866|0.085936|0.106628|0.082646|0.077912|0.073976|0.102068|0.124123|0.126483|0.103253|0.198297|0.138223|0.500000| |1.922199|13.722435|2.222182|2.173894|2.363175|2.706874|2.797662|2.499765|2.907580|2.941911|2.926273|2.882069|3.891497|2.854467|4.752667|2.544497|2.471154|0.061364|2.347621|2.719410|0.070487|3.200161|4.766763|0.106081|2.826070|4.040149|5.717917|8.599425|17.765817|8.908566|37.715382|0.052588|0.057951|0.048785|0.054888|0.062215|0.084845|0.068808|0.079046|0.078446|0.072953|0.062353|0.061630|0.059201|0.080610|0.101026|0.079596|0.072689|0.107802|0.096963|0.202257|0.500000| 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