Version2.0 2020-07-31T18:52:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=c4ccccc4=[NH+]C3 C40013036 RHF 6-31G(d) (6D,7F) CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=c4ccccc4=[NH+]C3 C01[X(C18H23N4O4S2)] 147 C1 474 CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 CCN([C@@H]1CC[S](=O)(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=C4C=CC=CC4=[NH+]C3 InChIKey=LAQNZFUJABZKPR-XIKOKIGWSA-O InChI=1S/C18H22N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18,21H,2,7-11H2,1H3/p+1/t12-,18+/m1/s1 InChI=1/C18H22N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18,21H,2,7-11H2,1H3/p+1/t12-,18+/m1/s1/fC18H23N4O4S2/h19H/q+1 CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=c4ccccc4=[NH+]C3 C01[X(C18H23N4O4S2)] 147 C01 474 CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 CC[N]([C](=O)CS[C@H]1NN=C(O1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@@H]1CC[S@@](=O)([O])C1 CCN([C@@H]1CC[S]([O])(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=C4C=CC=C[C]4NC3 InChIKey=CXKFWNRTCNBPHI-XIKOKIGWSA-N InChI=1S/C18H23N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18-19,21H,2,7-11H2,1H3/t12-,18+/m1/s1 InChI=1/C18H23N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18-19,21H,2,7-11H2,1H3/t12-,18+/m1/s1 2925.2115265527 -2006.9544159 1-A 20905.3340 111 363 474 |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|A|A|A| -92.22194 -92.05400 -20.74927 -20.62255 -20.59421 -20.59065 -15.79183 -15.76284 -15.74207 -15.68543 -11.49869 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1.6898 3.2949 1.7869 2.3363 1.6478 1.7816 1.8328 5.3618 1.9618 9.6119 9.0435 11.9108 19.8114 23.7309 6.2940 6.6421 6.5499 6.6914 6.6597 6.7145 6.9215 6.7152 6.9861 6.7672 7.0342 7.0014 7.1243 7.1836 7.2059 7.3204 7.3565 7.3977 7.4909 7.5283 7.6418 9.3372 9.5336 0.4427 0.4543 0.3085 2.2152 0.5356 0.9374 0.7844 0.8785 1.2234 0.7987 6.2715 3.1453 0.2106 5.2425 3.1514 11.4221 0.7380 0.2418 0.0651 2.2058 17.2893 12.0436 13.1785 2.9215 19.5081 6.7001 8.0727 6.0229 0.4848 30.9648 19.4909 79.6566 30.2535 24.8333 10.8483 50.8867 64.5174 27.1779 0.2235 21.7375 16.8351 49.1625 215.7383 27.3274 34.6101 3.8319 19.7797 139.0826 6.1837 117.8575 7.6780 25.7632 32.8641 111.0647 153.2232 9.3998 13.0188 7.2154 33.6748 13.4073 52.4388 6.9295 14.3910 2.4765 0.9115 19.5711 2.3651 8.7140 37.8517 10.7566 24.8203 0.1689 9.5171 1.9077 27.5984 9.5502 46.5688 97.0066 195.1251 58.9431 49.8495 49.0879 120.3802 160.2010 56.5267 1.0555 1.6860 7.8279 28.1651 68.9863 73.6901 277.5518 48.4478 33.0881 92.6733 25.1042 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|3.251600|3.412967|4.678382|2.756518|0.070370|2.609408|2.326395|15.062164|3.512064|3.421120|2.489955|4.120240|6.589943|5.963125|49.903712|13.322458|0.258943|11.727818|11.777821|14.145816|73.516695| |2.774425|2.786585|3.584167|2.196645|0.058302|2.073083|1.857229|12.332803|2.884081|2.885014|2.000713|2.887669|4.625002|3.717228|26.768732|5.340247|0.133229|7.383263|10.751971|13.161894|14.105198|36.858105| |2.492612|2.495711|3.160283|1.972164|0.053055|1.851919|1.670544|11.260361|2.644124|2.661279|1.815498|2.479843|3.990726|3.070300|21.573112|4.028681|0.103597|5.945554|8.497514|7.510773|9.155615|14.044411|36.858105| |2.321893|2.373318|2.984603|1.876709|0.050774|1.738909|1.581423|10.849709|2.563270|2.571257|1.755311|2.315123|3.730257|2.823134|19.578692|3.574798|0.092536|5.663601|8.047465|5.831599|7.378455|7.413235|13.203388|36.858105| |2.073335|2.094036|2.629061|1.683491|0.045946|1.568769|1.434328|9.890658|2.342768|2.364477|1.581549|2.008944|3.265736|2.374097|16.410852|2.857581|0.075320|4.392775|5.694819|4.159485|5.756602|5.139157|7.975134|14.200379|36.858105| |1.966741|1.943067|2.446643|1.582435|0.043342|1.494279|1.365427|9.346186|2.209499|2.246593|1.476912|1.860155|3.042807|2.164661|15.022777|2.556237|0.068009|3.755482|4.679292|3.612384|5.240149|4.655835|6.891305|7.851154|13.161232|36.858105| |2.047977|1.991144|2.518405|1.625942|0.044418|1.551759|1.411265|9.544966|2.247509|2.292601|1.502165|1.923533|3.149927|2.244018|15.677278|2.668191|0.071051|3.784948|4.686692|3.836127|5.662598|5.301841|7.652140|6.592321|7.703664|14.052792|36.858105| |2.306617|2.244965|2.849184|1.810602|0.049049|1.728296|1.560817|10.456222|2.452597|2.492218|1.658653|2.207828|3.591998|2.642444|18.596447|3.275208|0.086217|4.573842|5.869094|5.176686|7.355308|8.451635|13.167452|7.622328|6.818581|8.083156|13.465561|36.858105| |2.398725|2.295532|2.947222|1.873595|0.050513|1.815736|1.632889|10.774215|2.517788|2.563073|1.698281|2.301370|3.762531|2.748455|19.608923|3.407212|0.090062|4.492355|5.518346|5.178664|7.980367|8.316407|8.424136|5.282613|4.656559|5.260522|7.723803|14.488707|53.358707| |2.255847|2.131229|2.748308|1.770762|0.047918|1.735093|1.564695|10.288120|2.404802|2.459639|1.603772|2.130154|3.513045|2.485781|17.755496|2.974546|0.079578|3.872112|4.573585|4.137713|6.738553|5.845170|5.909441|4.227424|3.950919|4.644730|6.821672|9.273775|26.005016|0.500000| |2.706358|2.617168|3.404397|2.121111|0.056403|2.055543|1.836525|11.981810|2.791304|2.817289|1.907949|2.727376|4.433281|3.379331|24.647507|4.489441|0.116290|5.615473|6.922609|7.433904|11.834170|12.715815|8.163356|5.060981|4.097337|4.149314|5.193845|8.349916|17.938367|0.244436|36.858105| |17.572680|8.776605|9.356428|6.366591|0.212116|5.588735|3.877750|25.241136|5.030450|6.463022|4.286949|4.951304|7.218133|4.263048|22.289509|2.725793|0.066360|3.599501|3.394980|2.599763|5.014449|2.424055|2.197501|2.054686|1.859188|1.779980|1.854557|2.064434|2.934179|0.057042|2.402072|0.500000| |17.549209|8.782588|9.320033|5.174556|0.145348|4.706717|3.442865|21.693076|4.527376|5.240046|3.727325|5.730514|7.882174|5.614826|27.632314|3.426819|0.080882|4.421128|4.203644|3.335378|6.600137|3.085881|2.704797|2.453391|2.169908|2.073666|2.194315|2.515553|3.637017|0.069760|3.079774|0.301859|0.500000| |17.554675|8.832782|7.575244|4.575790|0.142509|3.869638|2.976780|20.229283|4.244636|5.091502|3.500262|4.382013|6.226377|4.310995|22.043450|2.873262|0.068832|3.941661|3.838009|2.931451|5.437156|2.772682|2.548341|2.397017|2.160890|2.053839|2.127756|2.371304|3.314225|0.063639|2.688311|0.301919|0.300594|0.500000| |8.850306|17.591166|12.545208|7.293844|0.238142|4.780864|3.705829|27.605617|5.617666|6.757880|5.621838|5.864463|7.980677|5.025740|24.376772|2.983035|0.071418|4.199847|3.833350|2.769124|5.186008|2.478003|2.271853|2.204576|1.972930|1.828031|1.852386|2.053796|2.823718|0.053773|2.317343|0.210421|0.172985|0.213585|0.500000| |8.854002|17.641499|12.427162|5.645921|0.153510|4.195417|3.322240|23.170504|4.945543|5.404787|4.514923|7.256939|8.874911|7.737546|31.737942|3.960018|0.090132|5.672120|5.107700|3.695668|6.961249|3.184243|2.836107|2.712032|2.350719|2.145537|2.185025|2.488298|3.421219|0.063832|2.894792|0.173059|0.210324|0.213536|0.306505|0.500000| |5.033028|5.145538|10.011626|8.669557|0.183785|17.660838|8.842630|38.295561|7.321723|8.220001|5.790907|6.986433|13.298286|4.771176|28.369435|3.009711|0.075474|3.684690|3.277471|2.511323|5.181256|2.250262|1.980192|1.833401|1.643182|1.569923|1.644406|1.850267|2.677356|0.052203|2.257807|0.153267|0.145223|0.108846|0.123058|0.118683|0.500000| |4.882623|4.770827|8.061616|8.784695|0.237405|17.608673|8.849562|44.175877|7.678145|11.261719|5.897674|4.831646|8.575296|3.603684|21.324075|2.427595|0.061456|3.093072|2.816406|2.131906|4.231296|1.954257|1.763192|1.656592|1.507633|1.446551|1.504399|1.663617|2.380520|0.046750|1.955342|0.167901|0.127982|0.109265|0.125417|0.106043|0.302509|0.500000| |3.283398|3.648333|6.794807|6.330559|0.135798|8.728980|17.626807|57.814340|12.220973|9.681773|6.587407|5.234121|12.270670|3.769325|25.263573|2.672255|0.069551|3.321205|2.900620|2.156136|4.369988|1.916031|1.710735|1.615819|1.458147|1.384135|1.431552|1.590674|2.269293|0.044256|1.890546|0.096143|0.090832|0.077162|0.095207|0.090009|0.221565|0.174616|0.500000| |3.139215|3.282093|5.620676|5.537171|0.134558|8.644109|17.619532|57.289726|10.914416|12.069733|5.351176|3.926504|7.987285|3.014884|19.723069|2.217558|0.057887|2.798524|2.516575|1.884406|3.749321|1.717006|1.553533|1.469233|1.342220|1.286678|1.332801|1.465958|2.093271|0.041224|1.715127|0.096817|0.085450|0.074800|0.088108|0.079327|0.193669|0.221874|0.298526|0.500000| |3.939214|5.164835|8.621079|8.642082|0.225961|5.555718|5.358907|57.262243|10.922566|12.194063|17.615785|5.064291|8.674261|3.810593|21.877792|2.526040|0.063502|3.462637|3.048614|2.167568|4.137665|1.923304|1.767784|1.730065|1.567454|1.458453|1.472023|1.612888|2.226187|0.042873|1.818757|0.112527|0.095916|0.096014|0.164596|0.122817|0.124876|0.134555|0.134450|0.119362|0.500000| |3.768990|4.939546|9.765422|8.687581|0.175677|6.256471|6.548816|57.806943|12.303677|9.712586|17.660269|6.951465|13.804456|4.709433|28.016084|2.996675|0.075424|3.980225|3.377886|2.405466|4.732408|2.083727|1.877503|1.816644|1.625236|1.508584|1.532276|1.700229|2.367217|0.045406|1.970464|0.104286|0.097698|0.089403|0.137029|0.123039|0.149591|0.134234|0.189188|0.134014|0.298569|0.500000| |4.780524|6.522011|9.267754|4.561321|0.111499|3.715078|3.191734|21.749726|4.917141|4.786112|4.123459|8.829814|11.109355|17.625271|56.374475|6.578078|0.136168|9.643511|7.186337|4.914430|9.833029|3.743941|3.171332|3.011791|2.513226|2.243806|2.283156|2.665904|3.669447|0.067145|3.250749|0.109528|0.136774|0.117600|0.146576|0.241544|0.110044|0.089483|0.092700|0.075730|0.107189|0.126889|0.500000| |5.942532|6.764663|9.400765|4.586545|0.113146|4.058999|3.295543|20.932214|4.613768|4.698898|3.744027|8.814790|10.958883|17.614923|56.206383|6.454945|0.133804|7.726685|6.595756|5.268040|11.837159|4.189169|3.383085|3.018224|2.525767|2.327546|2.450129|2.932045|4.221057|0.077581|3.889366|0.130913|0.199415|0.138604|0.137964|0.224231|0.129246|0.099196|0.094584|0.079416|0.094373|0.109307|0.301643|0.500000| |2.721416|3.140386|4.365710|2.632701|0.067024|2.365404|2.204412|15.198517|3.666792|3.401272|2.577411|3.805065|6.252036|5.122901|42.219285|9.044537|0.219481|25.961798|13.092374|6.495357|10.898915|4.434373|3.801481|3.792388|3.024178|2.571503|2.547313|2.990197|3.947735|0.070481|3.485482|0.066738|0.079016|0.072074|0.079297|0.102218|0.069622|0.059211|0.065284|0.054836|0.068943|0.079471|0.165708|0.126838|0.500000| |2.377223|2.492471|3.140918|1.961740|0.052855|1.795777|1.638264|11.332307|2.686047|2.670909|1.852267|2.450485|3.934800|3.022478|20.915525|3.881182|0.099443|6.597895|9.778379|6.145179|7.632039|6.567792|8.737652|17.774069|8.991765|5.574605|4.808921|5.494910|5.838525|0.098116|4.423226|0.058187|0.069057|0.067799|0.064557|0.080213|0.052361|0.047197|0.046638|0.042029|0.050900|0.053623|0.091985|0.087914|0.124811|0.500000| |1.947637|1.985251|2.492946|1.608648|0.044042|1.492157|1.372227|9.552449|2.272281|2.288805|1.525749|1.893315|3.088665|2.209200|15.222978|2.602840|0.068937|4.054040|5.083889|3.565429|5.071068|4.103207|5.635687|9.053246|17.756692|8.771976|5.585747|4.929439|5.021344|0.089952|3.351451|0.048776|0.055904|0.056512|0.052588|0.061724|0.043096|0.039872|0.038699|0.035693|0.042283|0.043539|0.065578|0.064375|0.079367|0.214575|0.500000| |1.802476|1.777848|2.241691|1.465520|0.040311|1.386868|1.273337|8.755530|2.075294|2.114421|1.374470|1.692385|2.783462|1.938355|13.438482|2.238086|0.059933|3.274392|3.955926|3.005132|4.493317|3.687647|4.963083|5.651521|8.795757|17.723786|9.092597|5.706233|5.716957|0.108551|3.396556|0.045713|0.052368|0.052432|0.046885|0.054040|0.040270|0.037453|0.035766|0.033462|0.037840|0.038879|0.055785|0.057470|0.063127|0.123792|0.215731|0.500000| |1.922956|1.849694|2.348870|1.532390|0.041987|1.475331|1.344854|9.072211|2.136775|2.188532|1.414527|1.785078|2.942368|2.049431|14.349640|2.384861|0.063992|3.320785|3.978598|3.255737|5.011559|4.301837|5.492586|4.807540|5.517747|8.942976|17.754775|8.760597|9.243604|0.192965|4.543089|0.048861|0.057240|0.055497|0.047955|0.055671|0.043413|0.039953|0.037808|0.035481|0.038473|0.039923|0.057378|0.062112|0.062490|0.105113|0.123135|0.216677|0.500000| |3.084624|2.901204|3.746349|2.313229|0.061591|2.254772|1.980958|12.776077|2.943017|3.011178|2.039538|2.983657|4.787954|3.693665|25.930415|4.453987|0.111473|5.430137|6.322840|6.598916|11.886927|8.862219|6.196658|4.280864|3.557874|3.598525|4.381379|6.300789|12.327633|0.205198|17.558952|0.075446|0.100418|0.084718|0.070207|0.088562|0.069534|0.059771|0.056343|0.051336|0.053694|0.058085|0.096183|0.123304|0.092638|0.107512|0.083046|0.084109|0.110354|0.500000| |2.491617|2.433447|3.248673|2.046925|0.053961|2.010526|1.818868|11.781354|2.765202|2.753156|1.856708|2.644925|4.396436|3.237619|25.035044|4.577465|0.125264|5.426798|6.388597|6.625536|11.721658|8.872257|6.200739|4.282680|3.560195|3.601805|4.385876|6.307118|12.330417|0.205352|17.558094|0.062330|0.078532|0.067696|0.060035|0.073788|0.061659|0.052886|0.052477|0.047341|0.048862|0.053626|0.085246|0.100895|0.095279|0.107526|0.083089|0.084182|0.110467|0.300925|0.500000| 2004.822100 -10553.368467 3827.751984 -211.371803 -4932.166186 2925.211737 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