Version2.1 2020-12-11T09:59:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSC1=NC2=[NH+]C3=C([C@H](N2N1)c4ccc(cc4)F)[C@@H](Oc5c3cccc5)c6ccccc6F C02257808 RHF 6-31G(d) (6D,7F) CSC1=NC2=[NH+]C3=C([C@H](N2N1)c4ccc(cc4)F)[C@@H](Oc5c3cccc5)c6ccccc6F C01[X(C25H19F2N4O1S1)] 150 C1 537 CSC1=NC2=[NH+]C3=C([C@H](N2N1)c1ccc(cc1)F)[C@@H](Oc1c3cccc1)c1ccccc1F CSC1=NC2=[NH+]C3=C([C@H](N2N1)c1ccc(cc1)F)[C@@H](Oc1c3cccc1)c1ccccc1F CSC1=NC2=[NH+]C3=C([C@@H](Oc4ccccc34)c5ccccc5F)[C@H](N2N1)c6ccc(F)cc6 InChIKey=RFABZZIFJGPCDM-PKTZIBPZSA-O InChI=1S/C25H18F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H,28,29,30)/p+1/t22-,23+/m1/s1 InChI=1/C25H18F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H,28,29,30)/p+1/t22-,23+/m1/s1/fC25H19F2N4OS/h28,30H/q+1 CSC1=NC2=[NH+]C3=C([C@H](N2N1)c4ccc(cc4)F)[C@@H](Oc5c3cccc5)c6ccccc6F C01[X(C25H19F2N4O1S1)] 150 C01 537 CSC1=NC2=[NH+]C3=C([C@H](N2N1)c1ccc(cc1)F)[C@@H](Oc1c3cccc1)c1ccccc1F CS[C]1[N][C]2[N@@]([NH]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C1=C(N2)[C]2[CH][CH][CH][CH][C]2O[C@H]1[C]1[CH][CH][CH][CH][C]1F CS[C]1[N][C]2NC3=C([C@@H](O[C]4[CH][CH][CH][CH][C]34)[C]5[CH][CH][CH][CH][C]5F)[C@@H]([C]6[CH][CH][C](F)[CH][CH]6)N2N1 InChIKey=KWURBQLLLOZIOQ-PKTZIBPZSA-N InChI=1S/C25H19F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H2,28,29,30)/t22-,23+/m1/s1 InChI=1/C25H19F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H2,28,29,30)/t22-,23+/m1/s1/f/h28,30H 3550.9243134567 -1846.5982219 1-A 14678.4690 119 418 537 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14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 12409.1322 16205.3032 25670.7017 0.99999 -0.00307 -0.00312 0.00305 0.99997 -0.00676 0.00314 0.00675 0.99997 1 0.00698 0.00534 0.00337 0.14544 0.11137 0.07030 23.08 28.09 48.39 53.15 73.94 78.51 85.35 116.34 133.79 150.41 189.99 220.94 235.78 238.06 256.40 266.68 300.35 331.80 357.64 377.94 419.30 434.22 486.34 509.71 543.87 566.35 591.99 645.04 656.80 671.77 677.38 710.97 718.96 742.43 752.16 783.41 809.70 828.45 830.90 836.74 858.23 883.77 912.35 924.74 960.97 990.85 1009.06 1041.33 1058.79 1083.34 1116.49 1178.57 1187.56 1191.94 1194.84 1225.90 1232.18 1239.15 1257.14 1268.78 1275.03 1325.84 1329.15 1339.18 1349.17 1371.56 1403.54 1421.37 1425.90 1535.06 1548.52 1555.71 1562.85 1579.36 1584.73 1587.18 1599.79 1608.20 1618.45 1624.66 1632.33 1638.46 1669.58 1711.90 1723.47 1741.92 1746.53 1760.13 1813.50 1832.13 1846.50 1854.52 1865.80 1887.66 1908.81 1916.88 1929.85 1935.00 1971.62 1982.44 1994.27 2026.16 2027.39 2045.88 2063.70 2079.70 2088.86 2159.26 2174.49 2181.59 2206.36 2241.02 2255.04 2288.80 2309.06 2320.33 2340.55 2341.64 2382.88 2393.86 2403.47 2443.07 2536.36 2549.36 2572.60 2576.51 2583.70 2605.35 2613.50 2615.39 2733.29 4619.64 4690.55 4772.61 4831.59 4832.69 4847.86 4856.91 4858.85 4859.95 4869.46 4876.97 4891.55 4892.81 4904.79 4907.26 4907.47 4909.66 5516.06 5573.79 0.427816 0.452959 0.453903 0.369636 -1846.170406 -1846.145263 -1846.144318 -1846.228586 2.826363D-04 MUNgauss RevisionA2.0 retrievium 11-Dec-2020 DUDE CSC1=NC2=[NH+]C3=C([C@H](N2N1)c4ccc(cc4)F)[C@@H](Oc5c3cccc5)c6ccccc6F C02257808 RHF 6-31G(d) (6D,10F) C1 461.124765 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|2.670550|18.370398|3.247311|5.548764|4.834145|9.628537|0.241682|6.808705|4.664429|3.652241|0.090797|5.285842|4.285799|3.019493|2.517284|2.199936|2.203824|2.509002|3.006566|4.357093|3.934677|0.091516|7.490329|5.629265|8.856656|17.703478|8.979137|5.663068|4.941831|3.517676|3.836338|3.154888|2.610882|2.497564|2.808309|5.711791|0.064718|0.079773|0.077756|0.077251|0.067525|0.054947|0.067018|0.095321|0.500000| |2.014699|13.861977|2.307606|3.674376|3.033593|5.212858|0.118164|4.084818|3.288937|2.658503|0.068982|3.628762|3.099146|2.318088|2.032159|1.825666|1.824642|2.017540|2.303987|3.700115|3.169167|0.076158|6.522189|4.954707|5.637359|8.937592|17.742621|8.889844|5.632336|2.964168|3.206901|2.801976|2.390585|2.280186|2.492076|5.121050|0.050498|0.059062|0.058599|0.057812|0.055261|0.046615|0.054505|0.070225|0.216873|0.500000| |1.709064|12.139256|2.003079|3.065067|2.562498|4.222526|0.089213|3.589315|3.149249|2.522375|0.067064|3.245247|2.783346|2.240583|2.021961|1.826323|1.800642|1.944289|2.183964|3.671872|3.368088|0.082206|7.566259|5.672142|4.955394|5.659338|8.911908|17.730822|8.957509|3.182686|3.292835|2.911495|2.574056|2.515257|2.758669|5.742801|0.043342|0.049100|0.049456|0.052827|0.055700|0.047183|0.052059|0.064428|0.124565|0.214609|0.500000| |1.735656|12.785301|2.145029|3.208617|2.775011|4.501678|0.089319|4.192161|3.999967|3.072537|0.082979|3.685913|3.099254|2.719787|2.485304|2.207948|2.128058|2.261719|2.562039|4.277788|4.906717|0.119375|13.187421|8.974106|5.643091|4.945174|5.616203|8.861358|17.749810|4.462624|4.170935|3.512495|3.197076|3.314195|3.863295|8.185247|0.043907|0.049204|0.049963|0.059240|0.069320|0.057007|0.059145|0.073451|0.107381|0.123608|0.213925|0.500000| |2.210807|16.825209|2.969645|4.433116|4.106697|6.585033|0.116852|6.495976|6.611272|4.783332|0.108878|5.709564|4.456305|4.579482|3.620795|3.213324|3.371848|4.085789|5.024228|6.442644|6.838688|0.139832|10.290881|6.180397|6.607905|5.329810|4.425751|4.281462|4.864155|8.911509|17.739734|8.969718|5.660320|4.955663|5.691431|9.594421|0.054863|0.064863|0.061070|0.086436|0.090483|0.076919|0.108556|0.164084|0.132949|0.103615|0.099297|0.117290|0.500000| |1.812193|13.722141|2.277058|3.260947|2.787876|4.127872|0.077194|3.552267|3.719914|3.203271|0.077359|3.947560|3.371897|3.413657|2.957862|2.877712|3.194440|3.788273|3.969193|6.535790|4.054308|0.096482|6.466986|3.682731|3.642728|3.341037|3.117242|3.132321|3.382408|5.623251|8.931617|17.732395|8.904261|5.646000|4.995939|8.330569|0.046106|0.053163|0.049380|0.068179|0.073414|0.070779|0.109699|0.121477|0.087303|0.078511|0.078982|0.088902|0.216734|0.500000| 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