Version2.4 2021-05-26T17:50:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)[N-]c4cc(ccc4n5cccn5)C(F)(F)F C59771856 RHF 6-31G(d) (6D,7F) c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)[N-]c4cc(ccc4n5cccn5)C(F)(F)F C01[X(C21H12F3N4O3S1)] 126 C1 508 O=C1Nc2c3c1cccc3c(cc2)S(=O)(=O)[N-]c1cc(ccc1n1cccn1)C(F)(F)F O=C1Nc2c3c1cccc3c(cc2)S(=O)(=O)[N-]c1cc(ccc1n1cccn1)C(F)(F)F FC(F)(F)c1ccc(n2cccn2)c([N-][S](=O)(=O)c3ccc4NC(=O)c5cccc3c45)c1 InChIKey=OYTDVNQLDWUCQE-UHFFFAOYSA-N InChI=1S/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29)/q-1 InChI=1/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29)/q-1/f/h26H c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)[N-]c4cc(ccc4n5cccn5)C(F)(F)F C01[X(C21H12F3N4O3S1)] 126 C01 508 O=C1Nc2c3c1cccc3c(cc2)S(=O)(=O)[N-]c1cc(ccc1n1cccn1)C(F)(F)F O=C1N[C]2[C]3[C]1[CH][CH][CH][C]3[C](=[CH][CH]=2)[S]([N][C]1[CH][C]([CH][CH][C]1[N@@]1[CH][CH][CH][N]1)C(F)(F)F)([O])[O] [O][S]([O])([N][C]1[CH][C]([CH][CH][C]1N2[CH][CH][CH][N]2)C(F)(F)F)C3=CC=C4NC(=O)[C]5[CH][CH][CH][C]3[C]45 InChIKey=FMIMAUONBMYNBF-UHFFFAOYSA-N InChI=1S/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29) InChI=1/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29)/f/h26H 3376.0456750673 -1940.4243593 1-A 15861.1313 117 391 508 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.05713 -26.23558 -26.23432 -26.23029 -20.46552 -20.40079 -20.39659 -15.54001 -15.52965 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4939.16 4947.94 4954.21 5062.50 5624.75 0.328135 0.351679 0.352623 0.269658 -1940.096224 -1940.072680 -1940.071736 -1940.154701 2.782660D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)[N-]c4cc(ccc4n5cccn5)C(F)(F)F C59771856 RHF 6-31G(d) (6D,10F) C1 457.058222 |X|Y|Z| 108.615595 55.973233 30.508352 57.029178 25 6 7 16 20 4 1 |36.858105| |13.860395|36.858105| |7.855644|13.416173|36.858105| |5.011746|7.367482|13.258695|36.858105| |3.944319|5.043714|7.881081|14.011589|36.858105| |3.812762|4.461906|6.657943|7.741355|13.288389|36.858105| |4.647437|5.140275|7.701435|6.791602|8.009873|14.107230|36.858105| |7.065652|8.072684|13.798219|7.994693|7.046830|7.982842|13.484301|36.858105| |8.032388|6.838059|7.727416|5.127592|4.658405|5.340847|8.272363|13.647471|36.858105| |13.457674|7.773626|6.656573|4.442662|3.813064|4.012049|5.319346|7.998793|13.984508|36.858105| |4.964378|4.490060|5.204087|4.095487|4.128525|5.229511|8.244184|8.224188|12.761504|7.247158|36.858105| |4.162032|3.650815|3.971531|3.261447|3.288110|4.009629|5.515736|5.464727|7.806456|5.935492|15.936856|73.516695| |4.169347|4.168624|5.319096|4.572051|5.077993|7.522897|13.639967|8.480642|8.344428|5.244919|13.739201|14.772420|53.358707| |4.075666|5.772264|6.776273|10.700959|7.023134|4.668519|4.156660|4.703497|3.612953|3.433879|2.994742|4.493975|4.361038|388.023441| |4.207507|5.868522|6.008217|7.348309|5.224423|3.900906|3.672298|4.279216|3.465184|3.432724|2.842963|4.328473|4.010533|93.380083|73.516695| |3.157524|4.077949|4.843733|7.349342|6.681926|4.458256|3.709178|3.834718|3.021880|2.811074|2.647616|4.036570|3.969621|93.405316|13.876013|73.516695| |4.159036|5.762787|6.000392|7.420771|5.314245|3.957603|3.710847|4.301488|3.471623|3.419991|2.856754|4.345178|4.044044|86.212249|13.392955|13.314094|53.358707| |3.418825|4.350349|4.249138|4.878746|3.911017|3.100843|2.931487|3.306095|2.821881|2.847441|2.387345|3.728969|3.338298|52.627151|10.586526|10.558870|18.969134|36.858105| |2.872362|3.534874|3.489229|4.055768|3.422634|2.742520|2.557647|2.808638|2.429049|2.442814|2.100922|3.320306|2.953762|44.662061|10.110826|10.435840|10.499008|13.509364|36.858105| |2.466927|2.904598|2.819236|3.144321|2.751786|2.296161|2.167944|2.356202|2.096121|2.128893|1.841256|2.955692|2.566837|30.723646|7.346627|7.461855|6.979619|7.820922|13.831156|36.858105| |2.393304|2.749915|2.622934|2.828509|2.489592|2.128873|2.042533|2.228107|2.018464|2.072125|1.777454|2.875591|2.452267|25.764214|6.098534|6.092417|6.166641|6.708740|7.908838|13.732285|36.858105| |2.672940|3.074230|2.894036|3.060499|2.653813|2.278229|2.211893|2.445107|2.219857|2.294104|1.934945|3.119512|2.651513|27.028651|6.191611|6.117880|7.071459|7.807738|6.920750|8.028382|13.824768|36.858105| |3.224048|3.867999|3.643229|3.886205|3.241651|2.714503|2.634433|2.969168|2.633742|2.709640|2.247444|3.563853|3.089306|35.140141|7.598969|7.457934|10.862332|13.504933|7.966628|6.915276|7.906025|13.745400|36.858105| |3.560089|4.149722|3.842940|3.870175|3.240641|2.801832|2.794884|3.196935|2.888217|3.002857|2.445229|3.879290|3.312519|31.020551|6.679766|6.479438|9.249921|7.708325|5.121484|4.559966|5.174194|7.940961|13.372276|53.358707| |3.834072|4.468293|4.358396|4.341750|3.686980|3.230391|3.242586|3.697043|3.293554|3.332034|2.788264|4.367397|3.808737|31.554320|6.479449|6.618355|9.086318|6.163380|4.271440|3.691603|3.935512|5.261562|7.624428|19.283567|36.858105| |3.703472|3.979512|3.775660|3.557457|3.122564|2.887209|2.998019|3.406997|3.212870|3.323185|2.762157|4.420720|3.672919|24.582084|5.331338|5.280948|6.281773|4.360134|3.323513|3.012110|3.274756|4.244755|5.322067|11.873551|13.956955|36.858105| |3.390245|3.563442|3.230870|3.043229|2.656669|2.447736|2.538676|2.892680|2.786571|2.977668|2.401702|3.912273|3.153244|22.072585|5.000990|4.759199|5.573115|4.187910|3.286503|3.104829|3.532382|4.736036|5.514060|12.316215|8.727573|13.528872|36.858105| |3.311731|3.620695|3.247609|3.145396|2.695485|2.413847|2.458063|2.806990|2.644592|2.822957|2.262463|3.661663|3.002833|24.296084|5.544935|5.192740|6.413105|5.255667|4.021241|3.856593|4.592965|6.812927|7.971943|19.338530|8.586992|8.493753|14.642522|53.358707| |2.131838|2.461251|2.415093|2.691386|2.426638|2.055296|1.931359|2.064636|1.852464|1.872362|1.652805|2.674990|2.311935|25.413474|6.330729|6.521346|5.222887|5.004669|7.635242|12.697627|7.671715|5.090676|4.477588|4.567304|2.869734|2.436160|2.500517|4.049913|36.858105| |1.921575|2.196123|2.197130|2.465097|2.286691|1.955838|1.821519|1.913066|1.718291|1.718113|1.555166|2.526713|2.192435|22.478955|5.401563|6.021615|4.587419|4.214563|5.790098|8.103835|6.233094|4.436538|3.896176|4.133814|2.667931|2.286055|2.321851|3.683794|14.301904|97.533100| |1.991045|2.249754|2.166406|2.346235|2.118250|1.831580|1.746984|1.875246|1.712507|1.751352|1.531999|2.501605|2.120313|21.225679|5.446507|5.290505|4.368150|4.043072|5.409983|8.110779|6.776966|4.591810|3.871229|4.118958|2.572427|2.247548|2.361224|3.818855|14.306709|20.186023|97.533100| |2.153548|2.503718|2.480640|2.801491|2.533303|2.128259|1.985218|2.114293|1.884301|1.894056|1.682300|2.715083|2.364867|26.980049|7.011429|7.111548|5.130689|4.593591|6.945115|8.070739|5.277977|4.032014|3.855282|4.086064|2.650141|2.257955|2.278646|3.608053|14.405439|20.149616|20.122883|97.533100| 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|3.429526|3.430762|4.225328|3.858903|4.424277|6.497158|8.905688|5.933121|5.883706|4.174496|9.130779|13.040302|26.096327|20.191019|4.648961|4.737393|3.590584|2.220986|1.992154|1.748868|1.673255|1.797199|2.066912|2.997516|2.514843|2.440012|2.110594|2.735531|1.590252|3.421328|3.288286|3.660726|0.080568|0.080765|0.103971|0.179265|0.104861|0.500000| |2.818392|3.495027|3.545873|4.275903|3.647281|2.866282|2.626846|2.850668|2.435132|2.418309|2.117154|3.334173|3.008448|50.448293|11.870786|12.906520|9.507893|8.891006|17.793908|8.991403|5.651446|4.982948|5.657843|5.635528|3.682256|2.937041|2.852055|4.560685|7.104575|12.463903|11.262602|17.853141|0.074810|0.112949|0.107208|0.072266|0.059694|0.056480|0.500000| 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