Version2.1 2021-01-19T09:42:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4nnc(s4)Nc5ccccc5F C39946500 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4nnc(s4)Nc5ccccc5F C01[X(C24H18F1N4O1S2)] 144 C1 524 Fc1ccccc1Nc1nnc(s1)S[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 Fc1ccccc1Nc1nnc(s1)S[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 Fc1ccccc1Nc2sc(S[C@H](C(=O)C3=C4C=CC=CC4=[NH+]C3)c5ccccc5)nn2 InChIKey=ZRWDXFZJIGLWGQ-QFIPXVFZSA-O InChI=1S/C24H17FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22H,14H2,(H,27,28)/p+1/t22-/m0/s1 InChI=1/C24H17FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22H,14H2,(H,27,28)/p+1/t22-/m0/s1/fC24H18FN4OS2/h26-27H/q+1 c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4nnc(s4)Nc5ccccc5F C01[X(C24H18F1N4O1S2)] 144 C01 524 Fc1ccccc1Nc1nnc(s1)S[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C(C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@H]([C]1[CH][CH][CH][CH][CH]1)SC1=N[N][C](S1)N[C]1[CH][CH][CH][CH][C]1F F[C]1[CH][CH][CH][CH][C]1N[C]2[N]N=C(S2)S[C@@H]([C]3[CH][CH][CH][CH][CH]3)C(=O)C4=C5C=CC=C[C]5NC4 InChIKey=YLUCZUNDTOMKSB-QFIPXVFZSA-N InChI=1S/C24H18FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22,26H,14H2,(H,27,28)/t22-/m0/s1 InChI=1/C24H18FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22,26H,14H2,(H,27,28)/t22-/m0/s1/f/h27H 3253.3208878006 -2106.1711977 1-A 22171.5304 119 405 524 |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|A|A|A|A|A|A|A|A| -92.07262 -92.06371 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2264.33 2285.02 2290.62 2335.49 2342.39 2391.77 2399.88 2403.63 2454.13 2497.19 2513.68 2518.40 2562.08 2565.26 2593.14 2602.38 2627.74 2663.37 2891.23 4655.42 4732.64 4748.45 4844.04 4852.51 4857.64 4866.34 4878.34 4881.69 4882.31 4892.18 4902.85 4905.63 4913.47 4976.17 4977.95 5550.68 5582.29 0.404919 0.430428 0.431373 0.342566 -2105.766279 -2105.740769 -2105.739825 -2105.828631 2.978568D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4nnc(s4)Nc5ccccc5F C39946500 RHF 6-31G(d) (6D,10F) C1 461.090608 |X|Y|Z| 43.294180 46.907161 134.523497 64.886687 30 6 7 16 24 4 2 |36.858105| |13.758312|36.858105| |7.931357|13.737209|36.858105| |6.847076|7.911434|13.700571|36.858105| |7.933730|6.874813|7.931100|13.682067|36.858105| |13.735586|7.942922|6.873898|7.913216|13.768687|36.858105| |4.424146|5.010117|7.549717|12.502126|7.512098|5.002109|36.858105| |3.998278|4.803721|7.372881|8.917370|5.597925|4.196827|17.636858|0.500000| 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|2.846835|3.134756|3.695964|3.887426|3.376819|2.933540|4.344355|0.120873|3.375748|5.697630|2.770999|2.350119|2.170271|1.885981|1.756236|1.826833|2.103308|3.022617|0.057423|2.662364|44.374067|10.919556|10.231824|10.146829|10.853338|388.023441| |2.396693|2.706377|3.023604|2.889540|2.522052|2.329566|3.042343|0.090050|2.488480|4.125600|2.213363|1.922118|1.761552|1.574918|1.508773|1.589146|1.798363|2.632864|0.051523|2.250311|25.004646|5.144353|7.384999|11.018158|14.112557|50.429894|53.358707| |2.203732|2.502633|2.736086|2.550293|2.236643|2.104145|2.643293|0.079256|2.211491|3.649548|2.024991|1.777131|1.624138|1.468334|1.423581|1.507649|1.693024|2.495725|0.049488|2.101223|20.541261|3.939855|5.966669|8.638315|7.664218|33.410461|18.437190|36.858105| |2.236223|2.593031|2.839156|2.576274|2.225657|2.101631|2.658291|0.081667|2.229043|3.622577|2.086065|1.826300|1.648521|1.495000|1.464976|1.568138|1.765211|2.639767|0.052867|2.219387|19.664696|3.703310|5.981767|8.663181|6.207140|28.149170|10.416093|13.738170|36.858105| |1.992978|2.282351|2.438229|2.212357|1.945986|1.864455|2.258230|0.068766|1.944597|3.181560|1.853622|1.648345|1.495789|1.372077|1.355392|1.450886|1.613705|2.408475|0.048764|1.983482|16.412513|2.922070|4.585890|5.971405|4.281367|21.910389|6.951064|7.938838|13.713759|36.858105| |1.797209|2.015535|2.122770|1.956657|1.755343|1.693637|1.990182|0.059510|1.738160|2.882558|1.652277|1.485802|1.364555|1.258658|1.240455|1.317311|1.451379|2.141274|0.043311|1.744551|14.694191|2.554743|3.851480|4.824532|3.660543|19.804530|6.184019|6.824077|7.890696|13.789826|36.858105| |1.778981|1.970705|2.076906|1.943608|1.759403|1.693774|1.982181|0.058506|1.728475|2.893990|1.620256|1.457996|1.349786|1.241900|1.214339|1.280096|1.409559|2.060860|0.041368|1.684155|15.036270|2.625990|3.843314|4.814447|3.896766|21.379797|7.085682|7.857338|6.837419|7.961772|13.726090|36.858105| |1.945963|2.161673|2.309638|2.176917|1.957670|1.865491|2.236611|0.065880|1.919001|3.213048|1.769019|1.577023|1.458733|1.330793|1.291418|1.358843|1.507660|2.201392|0.043814|1.822476|17.409279|3.149402|4.563991|5.945070|5.189204|27.029438|10.937813|13.713745|8.009035|6.991467|8.034357|13.911063|36.858105| |1.876455|2.046235|2.177464|2.093521|1.913508|1.822905|2.153586|0.062286|1.861197|3.159119|1.697296|1.521075|1.422098|1.297317|1.250160|1.304659|1.442160|2.083536|0.041244|1.720539|17.221886|3.057580|4.228999|5.255815|4.818910|27.726780|9.895326|8.175696|5.309806|4.687459|5.293485|8.132450|14.222298|97.533100| |17.727415|8.916619|5.642963|4.939315|5.645511|8.910425|3.540551|0.090947|3.143372|5.056172|3.006998|2.646417|2.374022|2.119885|2.053284|2.193338|2.508109|3.671126|0.071296|3.083860|21.241100|2.897279|3.992102|3.615028|2.469228|17.957165|2.996031|2.052460|2.083478|1.884963|1.715941|1.697416|1.838442|3.997243|0.500000| |8.913510|17.725530|8.926714|5.637805|4.953704|5.646290|4.091130|0.114268|3.361886|5.118307|3.282486|2.760245|2.366944|2.099538|2.072708|2.284772|2.683313|4.169507|0.082445|3.668190|23.352678|3.479558|5.225531|4.775345|3.064105|20.689038|3.646610|2.541219|2.682254|2.391435|2.101258|2.029883|2.200744|4.630420|0.214792|0.500000| |5.646138|8.918056|17.722119|8.903842|5.641112|4.953535|7.020121|0.226848|4.862709|6.793958|4.557054|3.483072|2.849315|2.434464|2.370456|2.646258|3.275082|5.272774|0.100282|5.287646|34.497722|5.416542|9.171421|7.193317|4.136740|27.460308|4.520765|3.041963|3.246695|2.749084|2.338048|2.256009|2.510103|5.220240|0.124176|0.215608|0.500000| |5.649290|4.952667|5.636296|8.879226|17.709823|8.943548|6.953394|0.140489|6.859323|12.014254|5.080544|4.215842|3.915399|3.140851|2.758046|2.815165|3.383667|4.583277|0.081482|4.130156|40.556662|4.133390|5.039908|4.077718|2.824052|23.283378|3.242408|2.101154|2.068741|1.816049|1.653027|1.668220|1.857023|4.127930|0.124290|0.107534|0.123910|0.500000| |8.907246|5.647518|4.953323|5.637985|8.937245|17.727737|4.082572|0.096414|3.853171|6.535477|3.463742|3.084671|2.879616|2.503177|2.316320|2.390271|2.741769|3.802773|0.071015|3.208966|25.022560|3.060800|3.954925|3.440954|2.403986|18.740667|2.873377|1.914793|1.899148|1.702117|1.563915|1.571605|1.722309|3.820673|0.214738|0.124110|0.107551|0.216330|0.500000| |2.667234|2.629604|2.990772|3.659464|3.756139|3.105895|4.197386|0.103820|6.272301|14.061442|6.553322|8.720211|17.804193|9.003938|5.566327|4.797866|5.482749|5.836900|0.098080|4.417951|25.596336|2.775016|3.581170|3.014460|2.071325|16.265384|2.460987|1.649843|1.656534|1.495365|1.369600|1.364951|1.483896|3.279241|0.065934|0.064612|0.077914|0.119311|0.083018|0.500000| |2.126332|2.091260|2.277889|2.590559|2.654435|2.371475|2.799129|0.073324|3.594877|6.980372|4.104307|5.629218|9.071516|17.755560|8.765409|5.586464|4.933556|5.032303|0.090119|3.355146|17.551027|2.065287|2.737267|2.397567|1.655325|12.616267|2.018108|1.382067|1.398888|1.288076|1.189378|1.178333|1.261226|2.781504|0.054417|0.053055|0.060446|0.080013|0.064830|0.214975|0.500000| |2.006260|2.009720|2.158331|2.341831|2.333127|2.148946|2.468326|0.067262|3.002155|5.352135|3.684665|4.947571|5.644927|8.782279|17.723645|9.100004|5.708851|5.727676|0.108760|3.398617|15.053408|1.858584|2.540981|2.260792|1.540695|11.376481|1.894359|1.319956|1.357419|1.264509|1.163331|1.138885|1.205486|2.629986|0.051983|0.052092|0.058300|0.067084|0.058053|0.123753|0.215808|0.500000| |2.240317|2.316463|2.503049|2.620890|2.508203|2.321238|2.731300|0.077172|3.223908|5.335954|4.292590|5.467264|4.794379|5.511440|8.944665|17.755478|8.753340|9.257008|0.193535|4.543054|15.867309|2.016465|2.843782|2.527768|1.684311|12.115347|2.061163|1.450341|1.518076|1.416322|1.286744|1.244023|1.311767|2.823604|0.057727|0.060770|0.068903|0.069260|0.060999|0.104924|0.123099|0.216526|0.500000| |3.288426|3.849297|4.963988|5.092880|3.958549|3.322088|6.095633|0.214348|6.333420|8.296291|8.827831|6.210493|4.277411|3.564331|3.607511|4.393128|6.322909|12.389831|0.206452|17.549996|28.916831|3.799681|5.837583|4.715252|2.886148|20.126696|3.310317|2.279753|2.437807|2.164275|1.881135|1.804228|1.955166|4.114508|0.078635|0.097938|0.152495|0.101863|0.079694|0.107271|0.083149|0.084289|0.110719|0.500000| |4.385324|5.185534|6.595372|6.514979|5.092954|4.356894|6.212998|0.187075|6.318833|8.224631|8.843047|6.213527|4.278621|3.564738|3.607382|4.392306|6.321457|12.366389|0.206150|17.574423|27.703523|3.561836|5.321538|4.350360|2.713459|19.197145|3.136807|2.157459|2.287339|2.042370|1.790889|1.725190|1.866496|3.952637|0.101792|0.126473|0.181314|0.123036|0.100958|0.107285|0.083154|0.084283|0.110681|0.300177|0.500000| |2.258576|2.492917|2.744843|2.676185|2.393309|2.221199|2.808145|0.081191|2.338041|3.943821|2.068236|1.814765|1.684168|1.510325|1.439894|1.504323|1.690182|2.447170|0.047799|2.072434|23.680758|4.620415|6.175787|8.098792|9.491141|49.532070|26.073365|9.390246|5.734944|4.303197|4.111894|4.991037|7.783213|19.906812|0.058032|0.068108|0.081658|0.063603|0.056602|0.048325|0.039748|0.037022|0.039772|0.061516|0.058764|0.500000| |2.447592|2.905871|3.259129|2.906406|2.447849|2.287939|3.020086|0.095252|2.487900|3.975363|2.335802|2.016847|1.795817|1.618299|1.589066|1.715015|1.952187|2.956721|0.059170|2.523245|21.775736|4.198402|7.279538|11.147173|6.728402|29.693092|9.414748|8.941424|17.823601|8.900991|5.634175|4.941716|5.681697|9.620302|0.062577|0.083522|0.107080|0.062587|0.056722|0.049903|0.041768|0.040664|0.046047|0.078139|0.072456|0.142269|0.500000| 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