Version2.2 2021-02-07T02:23:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 18-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccccc4F C39928204 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccccc4F C01[X(C26H24F1N2O3)] 162 C1 528 COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(C(=O)c1ccccc1F)c1ccc(cc1C)C COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(C(=O)c1ccccc1F)c1ccc(cc1C)C COC1=CC2=[NH+]C(=O)[C@H](CN(C(=O)c3ccccc3F)c4ccc(C)cc4C)C=C2C=C1 InChIKey=JFEAZZJOMWPOEC-IBGZPJMESA-O InChI=1S/C26H23FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3/p+1/t19-/m0/s1 InChI=1/C26H23FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3/p+1/t19-/m0/s1/fC26H24FN2O3/h28H/q+1 Cc1ccc(c(c1)C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccccc4F C01[X(C26H24F1N2O3)] 162 C01 528 COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(C(=O)c1ccccc1F)c1ccc(cc1C)C CO[C]1[CH]=[CH][C]2[C]([CH]1)NC(=O)[C@@H](C=2)CN(C(=O)[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][C]([CH][C]1C)C CO[C]1[CH][C]2NC(=O)[C@H](CN([C]3[CH][CH][C](C)[CH][C]3C)C(=O)[C]4[CH][CH][CH][CH][C]4F)C=C2C=C1 InChIKey=KRDDFLPCBZMURV-IBGZPJMESA-N InChI=1S/C26H24FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3,(H,28,30)/t19-/m0/s1 InChI=1/C26H24FN2O3/c1-16-8-11-24(17(2)12-16)29(26(31)21-6-4-5-7-22(21)27)15-19-13-18-9-10-20(32-3)14-23(18)28-25(19)30/h4-14,19H,15H2,1-3H3,(H,28,30)/t19-/m0/s1/f/h28H 3186.7970679329 -1431.2976201 1-A 16016.2828 113 415 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.39197 -20.76583 -20.68265 -20.62626 -15.76526 -15.69602 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12.7056 10.5955 14.0868 0.7711 0.7893 18.7555 2.1166 23.1681 67.9050 4.9285 3.7252 17.9072 13.7175 2.0392 16.6576 9.4277 2.6159 18.9867 53.6677 13.0659 33.5607 9.4242 4.7974 26.3360 109.3466 19.3228 75.1966 2.3983 19.6257 32.1112 26.9408 78.1600 1.9750 4.7212 0.8881 10.1247 1.9881 91.8720 42.3015 9.1155 0.6755 42.9713 25.7223 39.8120 18.4489 6.0288 3.3937 29.1505 12.9402 172.6606 26.2701 99.7212 3.5854 15.9517 241.8232 82.1999 7.2572 42.8616 577.0347 39.9361 39.7476 21.9682 95.4906 21.5183 12.7629 115.9489 170.8699 341.3262 21.5416 59.3087 144.1681 135.0193 113.3040 209.5841 4.7662 2.6782 345.1091 62.3086 1.9590 6.1810 5.4748 10.5111 109.8330 18.4668 13.1524 205.0822 706.4730 35.8379 55.9460 38.0167 1.3143 17.5004 39.3519 8.5342 73.6562 1095.8169 421.2140 418.8205 34.1329 29.8709 21.0984 1.1148 21.2002 18.5747 13.4059 18.4322 16.9044 16.3254 4.4021 17.1736 11.6714 0.4471 1.0069 8.2832 9.1414 1.0928 2.3919 7.8282 3.8918 0.2530 1.6725 102.0168 1.5615 2.1378 1.0461 3.4572 2.5216 3.5378 0.9058 3.5250 2.6564 1.2500 1.6815 1.5580 1.2321 2.1302 1.5048 2.2080 1.0426 1.5227 0.8909 1.3321 3.4714 0.2680 1.7221 0.3906 1.7169 0.4412 2.9853 8.3188 1.4637 14.6552 1.4239 16.4795 3.1586 2.5074 4.0171 0.4322 1.3102 1.6071 4.4753 5.0237 1.0574 1.9101 5.7413 1.7986 5.8561 2.6320 2.1930 4.4989 0.8844 7.4031 1.9097 4.4756 16.5573 23.9620 17.8814 4.7105 13.2234 19.0541 0.9498 6.6676 1.7019 13.0898 3.6382 7.6892 4.0993 1.5181 5.6208 3.1219 19.1934 39.0615 56.5390 7.9816 11.7922 1.2268 1.5208 2.3068 5.4386 14.0966 10.0745 25.1659 0.2745 7.6992 12.7478 3.5848 2.4734 0.3964 1.0455 5.7889 7.6414 4.8490 3.9968 13.5041 3.7013 3.5954 76.9420 80.6440 3.0308 76.1574 181.7089 17.4910 12.8457 25.2734 17.6037 3.8547 2.0890 18.7827 8.2663 3.3222 36.8299 101.9369 5.7728 17.6416 33.5020 21.0160 13.5513 8.3754 26.1060 3.0944 57.5567 22.4607 13.6873 12.5077 48.8733 14.1868 27.2355 39.1203 107.5831 3.6882 10.0712 26.2331 13.9871 4.4756 109.6863 75.7034 44.6082 190.0077 17.9088 39.5395 118.3664 187.2952 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12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 1.00783 1.00783 1.00783 7171.6171 23623.2313 27114.9986 0.99988 0.01481 -0.00419 -0.01471 0.99965 0.02181 0.00451 -0.02174 0.99975 1 0.01208 0.00367 0.00319 0.25165 0.07640 0.06656 27.99 37.69 38.92 51.06 54.87 70.19 87.81 106.04 124.84 147.68 169.37 187.64 205.67 215.36 238.92 264.26 277.22 298.59 309.45 336.94 349.24 376.81 404.49 415.29 459.55 469.03 484.58 510.17 576.51 579.95 641.74 646.15 658.62 698.27 703.01 713.30 731.22 733.90 761.97 807.79 819.58 841.69 850.79 881.11 901.33 937.85 952.19 970.24 990.65 1047.30 1058.88 1085.07 1121.91 1130.05 1141.29 1153.58 1173.09 1202.03 1230.78 1244.16 1264.50 1296.91 1306.97 1309.76 1339.67 1355.59 1383.11 1417.85 1440.37 1453.82 1464.92 1509.27 1535.93 1565.55 1572.57 1586.86 1591.90 1597.67 1606.14 1615.33 1620.19 1646.62 1657.18 1684.47 1685.98 1690.79 1744.04 1754.10 1791.10 1801.54 1806.70 1835.64 1853.06 1883.27 1892.68 1909.97 1918.15 1919.12 1933.72 1965.88 1974.22 1985.88 2027.00 2028.86 2063.60 2078.76 2100.95 2142.87 2151.09 2210.94 2216.62 2238.32 2246.08 2254.79 2256.54 2266.18 2309.32 2337.36 2344.75 2348.34 2350.39 2358.35 2360.43 2366.45 2371.98 2375.46 2397.25 2404.88 2424.05 2466.68 2547.22 2570.98 2591.38 2612.75 2617.98 2652.95 2735.46 2940.30 4604.43 4618.73 4678.72 4698.38 4701.50 4712.76 4729.85 4734.91 4786.80 4805.41 4823.20 4831.55 4844.51 4858.80 4861.86 4873.71 4880.38 4886.80 4891.64 4896.73 4905.99 4923.87 4931.71 5496.78 0.483922 0.510755 0.511699 0.424077 -1430.813698 -1430.786865 -1430.785921 -1430.873543 2.938856D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2021 DUDE Cc1ccc(c(c1)C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccccc4F C39928204 RHF 6-31G(d) (6D,10F) C1 431.177096 |X|Y|Z| 108.604074 55.332113 34.054193 58.929306 25 6 7 23 2 |36.858105| |12.614008|36.858105| |7.552517|13.691520|36.858105| |5.024966|7.923164|13.812995|36.858105| |4.428049|6.822815|7.916494|13.697314|36.858105| |4.986451|7.812314|6.814335|7.891905|13.678766|36.858105| |7.549383|13.744259|7.995865|6.943627|7.988198|13.682614|36.858105| |3.793637|5.009824|4.423522|4.983164|7.456381|12.599640|7.608422|36.858105| |3.318771|4.503624|5.134474|7.813620|13.242452|7.742872|5.128178|6.450462|53.358707| |2.917586|3.769482|4.132543|5.589401|7.722036|5.970648|4.286728|5.730237|18.029083|36.858105| |2.740110|3.427981|3.924727|5.154850|5.768849|4.482534|3.612760|4.060966|10.216787|12.061284|36.858105| |3.079368|3.900749|4.572425|5.953164|6.175087|4.776738|3.988213|4.068292|9.216234|8.795793|17.578517|0.500000| |2.356929|2.826466|3.084570|3.732911|4.153257|3.594367|3.010021|3.501557|6.869986|7.736361|12.786089|0.248741|36.858105| |2.035584|2.384562|2.595371|3.079454|3.350031|2.939747|2.512884|2.916106|5.548134|5.580182|7.635285|0.161168|14.193562|36.858105| |1.813052|2.076484|2.207651|2.531473|2.743653|2.511082|2.195469|2.556085|4.359903|4.144919|4.957599|0.116647|7.757603|13.113870|36.858105| |1.622782|1.835758|1.950571|2.214329|2.370720|2.178690|1.926926|2.221750|3.742364|3.372388|3.872627|0.093042|5.206212|7.844433|14.290145|36.858105| |1.582368|1.791881|1.928445|2.206282|2.335805|2.109642|1.863895|2.125544|3.734615|3.258928|3.744679|0.089027|4.601045|6.803455|7.929528|13.165821|36.858105| |1.709307|1.959327|2.147847|2.509138|2.640444|2.317511|2.025606|2.293133|4.330293|3.759102|4.472649|0.102893|5.182241|7.721789|6.714829|7.684908|13.712809|36.858105| |1.948027|2.276831|2.527502|3.032127|3.220536|2.752503|2.361424|2.684552|5.445437|5.012005|6.619759|0.140675|7.883842|13.072337|7.646201|6.736023|7.960660|13.746551|36.858105| |2.122885|2.518666|2.884150|3.576664|3.710052|3.022459|2.573593|2.844000|6.436411|5.575150|7.718827|0.161672|6.915369|7.927138|5.139563|4.574325|5.253812|8.029456|14.234074|53.358707| 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|6.987630|8.889521|17.711273|8.959736|5.642026|4.921095|5.663891|3.539507|5.682062|3.501938|3.493116|0.112803|2.806752|2.410286|2.066535|1.844749|1.835658|2.043750|2.377140|3.699571|0.072185|3.380689|6.864341|2.916005|1.573704|3.668844|5.457148|3.804481|3.631765|3.360086|3.236705|3.337700|3.618434|7.646284|0.203550|0.141065|0.177189|0.500000| |4.094735|5.639705|8.938017|17.738950|8.934362|5.634864|4.990317|4.066863|9.849038|5.395769|5.466471|0.173027|3.844595|3.232617|2.610074|2.299122|2.331016|2.706151|3.294423|5.522835|0.106408|5.657973|12.787167|3.613140|1.947320|6.288109|8.730772|5.966919|5.535551|4.385354|3.851072|3.963157|4.780017|9.551557|0.110435|0.096287|0.105937|0.216134|0.500000| |7.025288|8.955313|5.673344|4.987192|5.676257|8.963347|17.700074|7.153487|5.661158|3.663583|3.112449|0.093744|2.703311|2.291573|2.045746|1.806982|1.736958|1.862423|2.140269|3.115725|0.059173|2.693568|4.829231|2.771038|1.466950|3.394293|5.048870|3.350393|2.817546|2.610659|2.761274|3.241700|3.663151|9.558444|0.146670|0.220178|0.161025|0.124379|0.108133|0.500000| |3.233473|4.162620|3.932904|4.652406|7.000688|8.803810|5.627568|17.638493|9.987481|6.428783|4.239860|0.111948|3.654477|3.097041|2.693873|2.354033|2.272982|2.469652|2.890429|4.171231|0.077561|3.540986|5.921060|3.557904|1.865824|5.725626|8.340492|4.862385|3.595353|3.074295|3.173498|3.932711|5.230694|16.688247|0.079413|0.088791|0.083444|0.089671|0.110586|0.144199|0.500000| |3.789621|4.732492|3.991358|4.222172|5.663348|8.888965|7.144198|17.592316|6.654901|4.340365|3.302703|0.092385|2.924279|2.507871|2.246552|1.986776|1.908059|2.039852|2.337231|3.351135|0.063294|2.823804|4.873825|3.036815|1.601375|4.025373|5.999274|3.824868|3.017526|2.729817|2.920228|3.619896|4.369835|13.424274|0.089267|0.109263|0.097282|0.090799|0.097240|0.215894|0.302899|0.500000| |3.538837|4.488625|3.973167|4.381603|6.085660|8.838840|6.426233|17.516408|7.549538|5.667730|4.140622|0.116082|3.740667|3.062068|2.724898|2.333102|2.185111|2.321882|2.725168|3.830536|0.070239|3.269044|5.417965|3.416110|1.765328|4.167922|6.390360|3.592328|2.879123|2.523017|2.575047|3.036723|3.718617|10.405739|0.087360|0.101217|0.087231|0.090460|0.102020|0.177178|0.300947|0.303039|0.500000| |2.542411|3.171920|3.407368|4.383414|5.725121|4.819662|3.601368|5.068861|12.584402|17.677206|8.724007|0.173742|7.256373|5.930090|4.463639|3.682607|3.591044|4.146058|5.448727|7.819385|0.131203|6.584599|9.137027|5.235925|2.662087|7.635067|14.643549|4.817837|3.858685|3.048344|2.836767|3.150583|4.071316|9.813138|0.066778|0.067570|0.065533|0.082306|0.120306|0.088639|0.169505|0.111195|0.139512|0.500000| |3.076025|3.977604|4.128212|5.243011|7.402859|6.705995|4.744589|6.889216|12.594489|17.642852|8.863617|0.220471|7.120057|5.001998|3.979590|3.197539|2.981749|3.292480|4.217562|6.003162|0.102675|5.513100|8.235685|4.437734|2.246746|5.872769|9.351780|4.230752|3.405011|2.792712|2.669526|3.004482|3.811384|9.545754|0.080334|0.082525|0.076478|0.095828|0.131942|0.114473|0.200064|0.137830|0.210589|0.301479|0.500000| |2.390476|2.840408|3.008038|3.520425|3.955565|3.611016|3.068459|3.599028|6.155688|6.685669|8.660413|0.212829|17.695480|9.106542|7.124823|4.764948|3.985227|4.183533|5.605140|6.768722|0.109546|5.493929|7.567213|5.616821|2.675096|3.721421|6.761003|2.910693|2.595188|2.194931|2.053770|2.193475|2.594127|6.107394|0.065599|0.064542|0.059912|0.075663|0.097195|0.077778|0.101611|0.083598|0.111495|0.170823|0.201175|0.500000| |1.826823|2.079885|2.177324|2.459362|2.679368|2.511638|2.214486|2.586263|4.148932|3.942967|4.558829|0.112092|7.074980|8.759749|17.732618|9.086909|5.618149|4.870894|5.509165|5.676441|0.097192|3.859901|5.571963|7.712540|3.326745|2.779324|5.318859|2.282084|2.105730|1.827181|1.712736|1.800061|2.064905|4.812809|0.050340|0.049783|0.046869|0.056440|0.069213|0.057874|0.074638|0.063304|0.078243|0.115172|0.110700|0.215023|0.500000| 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