Version2.1 2020-12-29T04:03:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCn1c(=O)c2ccccc2nc1S[C@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C39962465 RHF 6-31G(d) (6D,7F) C=CCn1c(=O)c2ccccc2nc1S[C@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C01[X(C26H19Cl1N3O2S1)] 150 C1 541 C=CCn1c(nc2c(c1=O)cccc2)S[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl C=CCn1c(nc2c(c1=O)cccc2)S[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl ClC1=CC2=C([C@H](SC3=Nc4ccccc4C(=O)N3CC=C)C(=O)[NH+]=C2C=C1)c5ccccc5 InChIKey=UVHMBKWCNKVZSB-QHCPKHFHSA-O InChI=1S/C26H18ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2/p+1/t23-/m0/s1 InChI=1/C26H18ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2/p+1/t23-/m0/s1/fC26H19ClN3O2S/h28H/q+1 C=CCn1c(=O)c2ccccc2nc1S[C@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C01[X(C26H19Cl1N3O2S1)] 150 C01 541 C=CCn1c(nc2c(c1=O)cccc2)S[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl C=CCN1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)S[C@@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH][C]([CH][CH]2)Cl Cl[C]1[CH][CH][C]2NC(=O)[C@@H](SC3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3CC=C)[C]([C]5[CH][CH][CH][CH][CH]5)[C]2[CH]1 InChIKey=ARRZJHVHZHJOML-QHCPKHFHSA-N InChI=1S/C26H19ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2,(H,28,31)/t23-/m0/s1 InChI=1/C26H19ClN3O2S/c1-2-14-30-25(32)18-10-6-7-11-20(18)29-26(30)33-23-22(16-8-4-3-5-9-16)19-15-17(27)12-13-21(19)28-24(23)31/h2-13,15,23H,1,14H2,(H,28,31)/t23-/m0/s1/f/h28H 3568.3717700236 -2165.5028962 1-A 16988.9728 122 419 541 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1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 9632.7067 24358.5369 29176.6775 0.99999 0.00112 -0.00366 -0.00112 1.00000 -0.00027 0.00366 0.00027 0.99999 1 0.00899 0.00356 0.00297 0.18736 0.07409 0.06186 23.03 28.20 33.33 61.29 81.92 89.17 108.04 110.03 115.18 139.55 141.46 157.49 220.08 226.88 239.34 269.51 281.38 299.71 345.57 379.44 418.99 451.66 469.39 499.82 510.23 517.16 544.43 565.28 580.26 606.73 639.13 644.52 687.08 701.69 738.25 769.17 811.02 837.47 840.96 846.74 849.29 917.92 936.65 943.30 961.16 979.41 992.13 1007.02 1022.98 1053.42 1072.59 1077.05 1112.21 1116.44 1145.01 1188.49 1243.20 1254.30 1279.96 1285.56 1305.99 1311.93 1334.91 1358.16 1380.03 1387.15 1435.13 1439.42 1449.79 1495.60 1517.69 1525.44 1561.44 1576.79 1581.64 1588.98 1597.90 1617.56 1625.90 1627.55 1634.19 1641.69 1647.96 1668.88 1670.71 1715.91 1744.81 1751.59 1755.33 1781.14 1789.86 1802.23 1855.03 1862.30 1889.33 1896.99 1908.07 1934.00 1957.97 1965.63 1972.12 1975.43 2031.59 2052.42 2064.05 2071.91 2082.79 2105.88 2147.02 2148.14 2205.93 2208.56 2234.86 2301.56 2307.86 2344.47 2350.00 2366.32 2372.04 2377.70 2388.66 2505.27 2525.22 2547.74 2556.66 2597.27 2603.63 2611.23 2704.84 2833.79 2953.03 4719.13 4793.42 4808.24 4822.22 4850.02 4857.97 4875.50 4881.25 4882.28 4892.35 4893.26 4903.95 4911.18 4915.43 4918.09 4920.33 4935.46 4945.20 5502.43 0.425678 0.451501 0.452445 0.366364 -2165.077218 -2165.051396 -2165.050451 -2165.136533 2.887204D-04 MUNgauss RevisionA2.0 retrievium 29-Dec-2020 DUDE C=CCn1c(=O)c2ccccc2nc1S[C@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C39962465 RHF 6-31G(d) (6D,10F) C1 472.088652 |X|Y|Z| 107.179894 37.738609 63.852695 63.683386 27 6 7 16 23 3 1 |36.858105| |14.460233|36.858105| |7.645224|12.672407|36.858105| |5.331397|7.678996|12.876009|53.358707| |4.236019|5.906184|7.786621|18.435798|36.858105| |4.175415|5.862941|7.144557|11.501321|15.956167|73.516695| |3.330380|4.227845|5.054446|10.705795|13.011197|14.347719|36.858105| |2.787532|3.422116|3.867591|6.983125|7.679504|11.838892|13.642743|36.858105| |2.378771|2.808285|3.101350|5.384187|5.098464|8.004707|7.955700|13.863513|36.858105| |2.315254|2.681632|2.965944|5.211238|4.511986|6.761874|6.907063|7.944703|13.628914|36.858105| |2.590638|3.008921|3.394770|6.274970|5.091232|7.115147|7.917058|6.831802|7.891609|13.843943|36.858105| |3.159269|3.824409|4.516623|9.468854|7.741477|9.473118|13.722811|7.879104|6.852154|7.964075|13.663260|36.858105| |3.578006|4.251152|5.150754|11.065628|6.757751|8.444071|7.878395|5.156110|4.566906|5.206294|7.922288|13.693358|53.358707| 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|2.759822|3.403205|3.782991|6.389016|7.127218|13.164046|8.930312|17.753025|8.902093|5.632456|4.933648|5.636084|5.700318|4.020879|20.808469|2.599497|0.078766|2.241583|1.979207|1.786082|1.615492|1.583588|1.704600|1.921822|2.823853|0.054691|2.399195|4.477484|11.656009|2.208423|1.915195|1.843168|2.003190|2.342967|2.500839|0.069855|0.070868|0.104334|0.110613|0.089316|0.500000| |2.141818|2.491819|2.703195|4.483088|4.135827|6.897666|5.648739|8.951528|17.739007|8.876122|5.633561|4.942921|4.943472|3.196941|17.513992|2.375184|0.073946|2.084958|1.828968|1.654349|1.495858|1.463911|1.571934|1.769210|2.600568|0.050577|2.211322|4.174289|10.839189|2.108150|1.866164|1.832655|2.012612|2.325767|2.401993|0.055592|0.056010|0.073935|0.075797|0.067695|0.213748|0.500000| |2.060709|2.338861|2.547313|4.306539|3.596422|5.582775|4.970137|5.657384|8.892856|17.723255|8.973950|5.659113|5.730925|3.387680|18.900367|2.763467|0.090066|2.418220|2.066158|1.842468|1.642921|1.600898|1.729514|1.978338|2.928471|0.056440|2.546242|4.840854|11.769549|2.497781|2.207157|2.181575|2.421572|2.823809|2.892584|0.054507|0.053709|0.067258|0.068625|0.065915|0.123960|0.214811|0.500000| |2.441915|2.761915|3.078180|5.478590|4.146360|5.957917|5.645588|4.932500|5.612723|8.897176|17.740860|8.921845|9.913554|4.922535|26.647089|4.217382|0.152711|3.495255|2.806269|2.403751|2.077518|2.010767|2.210074|2.635416|3.969378|0.074174|3.673119|6.949222|14.435245|3.618731|3.020111|2.890201|3.210669|3.960393|4.346756|0.065529|0.062398|0.076781|0.079109|0.081427|0.107231|0.123726|0.214714|0.500000| |2.483433|2.420207|2.662154|3.669860|2.287762|3.665454|2.216853|1.921694|1.832426|1.969288|2.283689|2.468980|4.048189|3.120353|29.394081|4.597192|0.109091|6.986138|8.804216|17.791264|9.059481|5.661453|4.932475|5.575047|5.667440|0.097363|3.844023|5.533576|53.998628|6.886624|7.360061|5.292372|4.246625|4.131924|4.887576|0.076868|0.062529|0.060124|0.067122|0.084528|0.049762|0.046242|0.051523|0.066904|0.500000| |2.366742|2.157107|2.158771|2.848843|1.817651|3.005860|1.735956|1.541604|1.469292|1.548446|1.741738|1.868882|2.943837|2.298750|20.781643|3.135878|0.074806|3.614434|4.935042|5.679667|8.867505|17.741052|9.006381|5.653098|5.766953|0.114447|3.306285|5.025905|53.918682|3.068300|3.105201|2.593564|2.255628|2.235435|2.533484|0.073398|0.063132|0.054397|0.054403|0.066110|0.040701|0.037698|0.040872|0.050276|0.124804|0.500000| |2.828180|2.545945|2.465999|3.299730|2.080825|3.398392|1.990672|1.746568|1.659715|1.759492|2.004651|2.167195|3.470784|2.715076|25.012873|3.952682|0.091562|4.158422|5.583991|4.927190|5.611780|8.981074|17.741750|8.881575|9.921864|0.223034|4.774361|7.155767|31.634090|3.252284|3.084387|2.529177|2.248658|2.304654|2.698775|0.086236|0.076406|0.064389|0.060531|0.074173|0.045770|0.042244|0.046163|0.058027|0.107214|0.217095|0.500000| |2.138333|2.134623|2.322785|3.367044|2.167588|3.433412|2.197990|1.929075|1.894736|2.099617|2.453558|2.532981|4.098302|2.939359|25.369481|4.643693|0.119459|7.057848|6.938238|7.398701|5.354686|4.282615|4.154090|4.902835|5.520636|0.095875|3.946898|5.824953|34.532509|8.825651|17.768968|9.001859|5.672623|4.946193|5.603376|0.063630|0.054752|0.054571|0.058853|0.070487|0.049193|0.047840|0.055984|0.074836|0.225726|0.098958|0.095400|0.500000| |1.778245|1.810221|1.994293|2.915995|1.949051|3.121499|2.016486|1.817997|1.820577|2.022841|2.302365|2.299007|3.530103|2.468928|19.467578|3.255364|0.090734|4.141843|3.785064|4.040261|3.360592|2.823425|2.718619|3.037235|3.715681|0.067566|2.784983|4.396729|25.301254|5.613561|8.956369|17.746493|8.896369|5.624018|4.936667|0.052090|0.045732|0.047022|0.052007|0.059484|0.046474|0.046537|0.054960|0.070296|0.130529|0.069878|0.066327|0.217440|0.500000| |1.775679|1.857465|2.100780|3.150448|2.157103|3.436559|2.284778|2.079109|2.108006|2.362831|2.672401|2.616024|3.890261|2.647201|19.432911|3.085835|0.090787|3.595034|3.067114|3.090281|2.591310|2.253996|2.233566|2.532544|3.247782|0.059349|2.556782|4.152424|19.510457|4.937185|5.664100|8.920443|17.729748|8.912173|5.660343|0.051307|0.045308|0.048649|0.055731|0.061837|0.052721|0.053789|0.064427|0.081421|0.098127|0.056367|0.055661|0.124774|0.214888|0.500000| |2.129904|2.302282|2.714559|4.285920|2.936991|4.524530|3.196833|2.820242|2.833884|3.234478|3.826871|3.799194|5.675905|3.704043|25.213463|3.847935|0.119983|4.140046|3.262159|3.076493|2.530355|2.249363|2.304420|2.705541|3.594331|0.064828|2.989448|4.890811|18.311161|5.620532|4.942782|5.625852|8.894095|17.746895|8.967236|0.060882|0.053356|0.060205|0.071912|0.079217|0.069659|0.070075|0.085218|0.115667|0.095010|0.055682|0.057668|0.107451|0.123859|0.214913|0.500000| |2.853136|3.120642|3.796811|6.351022|3.928600|5.697925|4.153250|3.320958|3.162918|3.610349|4.729808|5.338539|9.990716|6.432451|45.310443|7.170104|0.237803|7.022404|4.695755|3.973295|3.109319|2.799206|2.993383|3.774133|5.139364|0.088439|4.610562|7.171709|20.950483|8.811748|5.597743|4.938476|5.667995|9.011583|17.775839|0.082076|0.069571|0.079355|0.094504|0.113264|0.080409|0.075222|0.089874|0.141900|0.117350|0.067227|0.073704|0.123077|0.107331|0.124760|0.217841|0.500000| 2163.519647 -12202.449226 4535.776054 -230.721459 -5733.874984 3568.372027 -2165.502957 2.000917 BDB0265FFFFFFFE0 451D3A513CB7BE33 449E8A42138EE1E8 421E297387000000 BCE2000000000000 44593508D5796857