Version2.2 2021-02-07T05:13:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1ccc2c(c1)OCCO2)NC(=O)[C@H]3C(=c4ccccc4=[NH+]3)Sc5ccc(cc5)Cl C63530468 RHF 6-31G(d) (6D,7F) C[C@@H](c1ccc2c(c1)OCCO2)NC(=O)[C@H]3C(=c4ccccc4=[NH+]3)Sc5ccc(cc5)Cl C01[X(C25H22Cl1N2O3S1)] 156 C1 532 Clc1ccc(cc1)SC1=c2ccccc2=[NH+][C@H]1C(=O)N[C@H](c1ccc2c(c1)OCCO2)C Clc1ccc(cc1)SC1=c2ccccc2=[NH+][C@H]1C(=O)N[C@H](c1ccc2c(c1)OCCO2)C C[C@H](NC(=O)[C@@H]1[NH+]=C2C=CC=CC2=C1Sc3ccc(Cl)cc3)c4ccc5OCCOc5c4 InChIKey=HFHXTGIIDLWWTM-NPMXOYFQSA-O InChI=1S/C25H21ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23H,12-13H2,1H3,(H,27,29)/p+1/t15-,23+/m0/s1 InChI=1/C25H21ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23H,12-13H2,1H3,(H,27,29)/p+1/t15-,23+/m0/s1/fC25H22ClN2O3S/h27-28H/q+1 C[C@@H](c1ccc2c(c1)OCCO2)NC(=O)[C@H]3C(=c4ccccc4=[NH+]3)Sc5ccc(cc5)Cl C01[X(C25H22Cl1N2O3S1)] 156 C01 532 Clc1ccc(cc1)SC1=c2ccccc2=[NH+][C@H]1C(=O)N[C@H](c1ccc2c(c1)OCCO2)C Cl[C]1[CH][CH][C]([CH][CH]1)S[C]1[C]2[CH]=[CH][CH]=[CH][C]2N[C@H]1[C]([NH][C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)=O C[C@H](NC(=O)[C@@H]1N[C]2C=CC=C[C]2[C]1S[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][CH][C]5OCCO[C]5[CH]4 InChIKey=VDWJCNHLATZJRR-NPMXOYFQSA-N InChI=1S/C25H22ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23,28H,12-13H2,1H3,(H,27,29)/t15-,23+/m0/s1 InChI=1/C25H22ClN2O3S/c1-15(16-6-11-21-22(14-16)31-13-12-30-21)27-25(29)23-24(19-4-2-3-5-20(19)28-23)32-18-9-7-17(26)8-10-18/h2-11,14-15,23,28H,12-13H2,1H3,(H,27,29)/t15-,23+/m0/s1/f/h27H 3398.4093421883 -2149.7900572 1-A 19417.2114 121 411 532 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94.28 127.21 147.93 163.33 181.10 194.30 224.70 246.37 286.60 300.67 333.10 344.05 373.72 404.14 408.67 445.53 465.15 503.85 512.49 547.00 565.88 614.65 620.33 625.72 660.01 669.82 683.41 712.01 723.64 755.96 759.20 779.97 795.52 815.88 826.80 839.06 869.30 892.43 931.33 962.24 991.38 1023.34 1030.23 1113.57 1129.08 1153.26 1166.70 1180.19 1187.00 1199.52 1216.82 1231.74 1294.85 1346.21 1360.98 1362.13 1369.73 1370.92 1395.51 1408.83 1441.87 1462.47 1478.74 1508.65 1541.05 1547.36 1562.79 1578.03 1593.95 1603.78 1607.04 1636.98 1650.30 1661.13 1698.50 1708.48 1717.82 1728.99 1733.58 1736.28 1749.36 1752.43 1768.31 1791.39 1820.99 1824.20 1832.11 1842.22 1882.42 1884.56 1901.72 1932.51 1941.20 1987.28 2007.86 2036.05 2051.83 2074.50 2083.20 2098.54 2104.41 2140.92 2166.33 2176.65 2186.69 2214.67 2226.20 2252.30 2254.48 2272.63 2306.96 2313.63 2347.87 2366.73 2380.91 2383.59 2385.37 2430.07 2447.41 2457.28 2510.56 2519.63 2562.03 2570.02 2616.75 2620.68 2810.14 4639.11 4647.65 4661.84 4705.13 4723.59 4749.30 4751.65 4778.99 4781.19 4843.36 4862.01 4873.24 4876.81 4888.82 4891.56 4898.23 4904.20 4909.55 4918.13 4918.56 5565.50 5567.44 0.456161 0.482417 0.483361 0.394436 -2149.333896 -2149.307640 -2149.306696 -2149.395621 2.982559D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2021 DUDE C[C@@H](c1ccc2c(c1)OCCO2)NC(=O)[C@H]3C(=c4ccccc4=[NH+]3)Sc5ccc(cc5)Cl C63530468 RHF 6-31G(d) (6D,10F) C1 465.103967 |X|Y|Z| 109.702132 80.598357 29.774151 64.090483 29 6 7 8 16 24 2 2 1 |36.858105| |12.468904|36.858105| |8.950763|17.633344|0.500000| |7.447902|12.550812|0.248986|36.858105| |6.164367|7.492655|0.155478|13.680494|36.858105| |4.318236|4.998000|0.116720|7.904401|13.781947|36.858105| |3.700250|4.421362|0.111274|6.825193|7.935461|13.761488|36.858105| |3.931963|5.020236|0.134240|7.900408|6.884302|7.951008|13.705945|36.858105| |5.175126|7.585812|0.206702|13.741025|7.970137|6.899878|7.932986|13.761968|36.858105| |3.190871|3.916117|0.110818|5.245422|4.624907|5.230465|7.968706|14.088614|8.089783|73.516695| |2.703161|3.137494|0.087098|4.037100|3.891751|4.685529|7.073907|8.193618|5.310547|24.007189|36.858105| |2.585316|2.974812|0.079747|3.864626|4.033814|5.290556|8.169333|7.050858|4.670327|14.174627|12.587609|36.858105| |2.950576|3.366429|0.086965|4.600103|5.257872|8.087175|14.107494|7.963790|5.224859|12.092383|7.961679|13.515103|73.516695| |7.672810|12.894666|0.257745|7.844293|6.084046|4.360150|3.837101|4.177183|5.632547|6.028975|2.778669|2.723303|5.402048|53.358707| |5.878141|7.701988|0.204950|5.215170|4.268313|3.349581|3.072192|3.369161|4.318897|5.154933|2.415888|2.346968|4.517009|19.434441|36.858105| |5.629351|6.664028|0.205121|4.500933|3.648542|2.940255|2.759965|3.074835|3.921510|4.836031|2.277857|2.169511|4.116754|11.494650|15.913945|73.516695| |4.109289|4.979123|0.131501|4.029418|3.577091|2.969479|2.743107|2.926444|3.510687|4.585740|2.198257|2.184231|4.157270|10.729545|12.301399|14.195656|36.858105| |3.990332|4.668509|0.116774|3.956790|3.715306|3.088525|2.780183|2.871796|3.362521|4.445506|2.162056|2.192462|4.233103|9.942306|8.672568|10.540527|17.582475|0.500000| |3.395064|3.798551|0.104599|3.123595|2.820927|2.413457|2.261327|2.404623|2.811565|3.875209|1.893846|1.870452|3.512969|6.969737|7.477660|12.140287|12.610700|0.246721|36.858105| |2.878591|3.275906|0.093104|2.806011|2.520431|2.215650|2.128658|2.288671|2.633718|3.776506|1.848818|1.816794|3.349216|5.667128|5.587340|9.630359|8.123693|0.171235|13.864087|36.858105| |2.419594|2.672217|0.076721|2.337310|2.123826|1.902994|1.846622|1.978899|2.233774|3.324795|1.651393|1.617838|2.952992|4.354197|4.026136|7.331344|5.061744|0.118681|7.424120|13.294809|36.858105| |2.169188|2.417361|0.070058|2.171035|1.972963|1.798228|1.772705|1.909430|2.125280|3.263038|1.627177|1.589633|2.862875|3.834192|3.393802|6.152814|4.083116|0.098177|5.121451|7.973199|14.140371|36.858105| |2.199371|2.519474|0.073406|2.309537|2.083346|1.915463|1.914013|2.081682|2.305704|3.590279|1.777689|1.734592|3.092353|3.992109|3.450802|6.095792|4.135334|0.099150|4.643158|6.918336|7.893095|13.268465|36.858105| |2.491791|2.954891|0.085870|2.717014|2.420907|2.209873|2.210134|2.424232|2.716102|4.140108|2.015729|1.971539|3.525438|4.822239|4.176997|7.071135|5.187561|0.120802|5.298050|7.727818|6.645442|7.729717|13.994966|36.858105| |2.928790|3.510844|0.100448|3.100822|2.744858|2.432919|2.374386|2.588829|2.980707|4.289558|2.070319|2.034518|3.717372|6.135531|5.747150|9.278758|8.303967|0.173417|8.422111|13.362312|7.692544|6.828273|8.075896|13.526649|36.858105| 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