Version2.2 2021-02-10T17:46:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)[NH2+]Cc4ccc(cc4)OC(F)(F)F)O C12483317 RHF 6-31G(d) (6D,7F) c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)[NH2+]Cc4ccc(cc4)OC(F)(F)F)O C01[X(C20H21F3N1O4S1)] 144 C1 481 O[C@H]1[C@H]([NH2+]Cc2ccc(cc2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1Sc1ccccc1)O2 O[C@H]1[C@H]([NH2+]Cc2ccc(cc2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1Sc1ccccc1)O2 O[C@H]1[C@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4 InChIKey=NKDUGCIXJWXTPJ-UJWQCDCRSA-O InChI=1S/C20H20F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,24-25H,10-11H2/p+1/t15-,16-,17+,18-,19-/m1/s1 InChI=1/C20H20F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,24-25H,10-11H2/p+1/t15-,16-,17+,18-,19-/m1/s1/fC20H21F3NO4S/h24H/q+1 c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)[NH2+]Cc4ccc(cc4)OC(F)(F)F)O C01[X(C20H21F3N1O4S1)] 144 C01 481 O[C@H]1[C@H]([NH2+]Cc2ccc(cc2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1Sc1ccccc1)O2 O[C@H]1[C@H]([NH2]C[C]2[CH][CH][C]([CH][CH]2)OC(F)(F)F)[C@H]2CO[C@@H]([C@@H]1S[C]1[CH][CH][CH][CH][CH]1)O2 O[C@H]1[C@H]([NH2]C[C]2[CH][CH][C]([CH][CH]2)OC(F)(F)F)[C@H]3CO[C@H](O3)[C@@H]1S[C]4[CH][CH][CH][CH][CH]4 InChIKey=HCJIQBREEVKOCU-UJWQCDCRSA-N InChI=1S/C20H21F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,25H,10-11,24H2/t15-,16-,17+,18-,19-/m1/s1 InChI=1/C20H21F3NO4S/c21-20(22,23)28-13-8-6-12(7-9-13)10-24-16-15-11-26-19(27-15)18(17(16)25)29-14-4-2-1-3-5-14/h1-9,15-19,25H,10-11,24H2/t15-,16-,17+,18-,19-/m1/s1 3012.5065236981 -1819.1095646 1-A 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1.00783 8595.3005 25205.0196 30888.9226 0.99988 0.01527 0.00098 -0.01527 0.99988 0.00405 -0.00092 -0.00406 0.99999 1 0.01008 0.00344 0.00280 0.20997 0.07160 0.05843 12.75 14.22 28.19 40.21 47.01 59.70 83.79 106.85 118.38 145.06 197.01 214.57 254.82 262.28 273.04 312.43 349.64 383.52 396.35 427.57 441.57 456.57 523.93 532.12 581.18 586.62 591.18 654.85 656.23 661.57 678.76 698.67 733.28 795.64 811.78 844.83 889.79 930.30 971.07 974.00 981.22 999.64 1098.05 1107.27 1113.09 1122.64 1143.64 1184.17 1219.37 1232.35 1251.50 1299.11 1319.07 1329.27 1348.39 1357.62 1368.81 1379.28 1432.20 1467.36 1488.59 1513.20 1519.89 1522.48 1542.57 1565.85 1568.55 1586.13 1586.88 1597.95 1603.83 1613.48 1619.47 1644.92 1645.56 1691.03 1699.84 1701.96 1725.42 1745.59 1752.11 1759.65 1802.60 1848.57 1873.45 1877.41 1886.94 1913.91 1918.46 1926.68 1929.18 1951.10 1967.31 1999.51 2012.81 2013.62 2031.16 2067.03 2098.05 2106.90 2113.89 2134.25 2135.11 2158.76 2169.21 2187.29 2193.75 2226.43 2246.09 2262.12 2297.18 2307.78 2310.34 2312.96 2367.28 2378.45 2412.32 2443.04 2554.30 2563.38 2570.50 2606.22 2615.12 4581.91 4710.03 4715.63 4727.92 4759.71 4776.81 4828.55 4833.44 4834.45 4838.41 4853.29 4854.50 4862.74 4875.41 4885.61 4896.83 4910.26 4953.52 5221.75 5344.68 5901.44 0.427753 0.451501 0.452445 0.367867 -1818.681811 -1818.658064 -1818.657120 -1818.741698 2.836760D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)[NH2+]Cc4ccc(cc4)OC(F)(F)F)O C12483317 RHF 6-31G(d) (6D,10F) C1 428.114340 |X|Y|Z| 62.878413 110.256083 30.564375 59.617426 23 6 7 8 16 19 1 2 1 |36.858105| |13.746662|36.858105| |7.937075|13.753401|36.858105| |6.878191|7.934843|13.706791|36.858105| |7.936624|6.862102|7.907709|13.704150|36.858105| |13.741640|7.928626|6.863040|7.936401|13.759959|36.858105| |4.182179|4.703387|6.897787|10.666774|6.925556|4.712833|388.023441| |3.578515|3.898254|5.133889|6.693970|5.357226|3.995382|73.896450|36.858105| |3.652361|3.767019|4.683755|6.310953|5.788115|4.275860|56.401138|17.598818|0.500000| |2.791721|3.008732|3.758819|4.522707|3.863411|3.062562|49.542973|12.282071|0.245546|36.858105| |2.704994|2.884075|3.587171|4.401908|3.828075|3.005239|51.072341|8.805758|0.199715|17.500472|0.500000| |2.520842|2.796513|3.463375|3.824466|3.191377|2.648515|38.527673|7.404101|0.153532|12.313434|0.244657|36.858105| |2.214371|2.415300|2.897233|3.172331|2.749835|2.328757|30.290498|5.488191|0.126031|8.870801|0.205204|17.627613|0.500000| |2.614323|2.957636|3.623347|3.778692|3.124453|2.668810|33.797248|6.672880|0.142681|7.476591|0.153315|12.413126|0.241308|36.858105| |2.376717|2.702613|3.235227|3.255672|2.722611|2.383326|27.987763|4.901461|0.110750|5.446149|0.123287|8.731837|0.207121|17.650981|0.500000| |2.537770|2.784473|3.272044|3.448330|3.002945|2.614749|28.567362|6.053788|0.146319|6.325947|0.129642|7.369909|0.178810|12.444022|0.242524|36.858105| |3.021782|3.287472|3.898025|4.224557|3.689497|3.162031|33.462891|7.992012|0.203548|6.574317|0.133824|6.129234|0.140839|8.306391|0.165778|13.510529|73.516695| |3.601867|4.095279|5.283294|5.826445|4.600643|3.755135|47.940868|12.424682|0.247894|7.516282|0.154276|6.785786|0.141122|8.651000|0.168488|8.361335|24.383979|36.858105| |4.326418|5.044509|6.503046|6.726448|5.231036|4.382418|44.846310|8.712507|0.208995|5.458385|0.123711|4.970499|0.110063|6.085882|0.134389|6.106721|16.679975|17.715745|0.500000| |3.181073|3.755022|4.852878|4.883540|3.775056|3.186835|42.124948|7.930827|0.159575|6.684752|0.144136|8.120753|0.159786|13.566641|0.260240|8.363809|15.210830|13.560443|0.260821|73.516695| |2.534849|2.872446|3.620057|3.895415|3.153527|2.623081|40.525721|5.919165|0.125042|7.652017|0.206192|12.641109|0.252124|7.761174|0.195629|4.938329|7.937495|5.367898|0.120797|12.304317|53.358707| |2.863508|3.341771|4.389542|4.626331|3.550586|2.925222|49.193538|6.454311|0.131636|6.934465|0.183071|9.247662|0.180959|7.469952|0.184951|4.801170|8.199883|6.054621|0.139533|14.736201|25.575253|0.500000| |2.484826|2.767421|3.464464|3.849322|3.177711|2.615130|41.708220|5.580839|0.122353|7.449493|0.241014|9.185626|0.214076|5.731508|0.143895|4.140060|6.938565|4.626236|0.107404|9.508175|25.693723|0.330086|0.500000| |2.187430|2.476322|2.994876|3.072555|2.564151|2.216622|28.495122|4.078700|0.092890|4.904996|0.133520|7.389168|0.194839|6.050501|0.186338|4.133920|6.360279|4.019053|0.095593|9.284726|17.134624|0.254048|0.257782|36.858105| |2.123708|2.409052|2.883134|2.913031|2.444128|2.135495|26.266198|3.423576|0.080197|3.866944|0.111235|4.927258|0.129730|4.240680|0.125870|3.175384|5.159828|3.303620|0.082377|7.232420|10.483516|0.196010|0.205818|12.670795|36.858105| |1.935156|2.147482|2.521411|2.598675|2.245369|1.969478|23.252239|3.004609|0.072506|3.449891|0.103549|4.104125|0.113647|3.428433|0.098856|2.719364|4.476287|2.803860|0.070535|5.790657|7.833495|0.142625|0.176296|7.571517|13.679272|36.858105| |1.844377|2.037985|2.350841|2.393865|2.095771|1.865219|20.590644|2.585407|0.063664|2.850453|0.085623|3.220552|0.088152|2.804357|0.080345|2.302699|3.871785|2.423304|0.062475|4.892043|5.753348|0.112074|0.128249|5.033071|7.915059|13.825691|36.858105| |1.904398|2.130908|2.441954|2.419118|2.102045|1.893967|20.113477|2.474146|0.060961|2.622552|0.077247|2.940982|0.078459|2.671690|0.077004|2.201202|3.744603|2.369147|0.062233|4.815511|5.196963|0.107148|0.111053|4.454642|6.869470|7.969439|13.729442|36.858105| 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