Version2.4 2021-05-26T03:15:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1CCc2cc3c(c(c2[C@@H]1c4c(=O)nc(n(c4O)c5ccc(cc5)Br)[S-])OC)OCO3 C01322722 RHF 6-31G(d) (6D,7F) C[NH+]1CCc2cc3c(c(c2[C@@H]1c4c(=O)nc(n(c4O)c5ccc(cc5)Br)[S-])OC)OCO3 C01[X(C22H20Br1N3O5S1)] 150 C1 539 COc1c2OCOc2cc2c1[C@@H]([NH+](CC2)C)c1c(=O)nc(n(c1O)c1ccc(cc1)Br)[S-] COc1c2OCOc2cc2c1[C@@H]([NH+](CC2)C)c1c(=O)nc(n(c1O)c1ccc(cc1)Br)[S-] COc1c2OCOc2cc3CC[NH+](C)[C@@H](C4=C(O)N(C(=NC4=O)[S-])c5ccc(Br)cc5)c13 InChIKey=FSHLQKDWELAEDK-QGZVFWFLSA-N InChI=1S/C22H20BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1 InChI=1/C22H20BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1/f/h25H C[NH+]1CCc2cc3c(c(c2[C@@H]1c4c(=O)nc(n(c4O)c5ccc(cc5)Br)[S-])OC)OCO3 C01[X(C22H20Br1N3O5S1)] 150 C01 539 COc1c2OCOc2cc2c1[C@@H]([NH+](CC2)C)c1c(=O)nc(n(c1O)c1ccc(cc1)Br)[S-] CO[C]1[C]2[C]([CH][C]3[C]1OCO3)CC[NH]([C@H]2[C]1[C](O)[N@@]([C]([N][C]1[O])S)[C]1[CH][CH][C]([CH][CH]1)Br)C CO[C]1[C]2OCO[C]2[CH][C]3CC[NH](C)[C@@H]([C]4[C]([O])[N][C](S)N([C]4O)[C]5[CH][CH][C](Br)[CH][CH]5)[C]13 InChIKey=MHAKINACTDINPG-QGZVFWFLSA-N InChI=1S/C22H21BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,25,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1 InChI=1/C22H21BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,25,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1/f/h32H 4005.9541180139 -4349.732735 1-A 20080.9812 132 407 539 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1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 31.97207 15.99491 12.00000 15.99491 12.00000 15.99491 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 8843.3936 33069.3096 36246.4049 0.99994 0.00662 -0.00888 -0.00604 0.99794 0.06389 0.00928 -0.06383 0.99792 1 0.00979 0.00262 0.00239 0.20408 0.05457 0.04979 18.39 33.86 46.39 52.05 72.93 77.73 98.35 124.45 165.47 172.26 196.61 208.93 230.44 243.26 246.74 268.58 290.54 305.01 323.18 334.65 351.61 372.73 386.20 420.85 450.25 471.34 505.35 518.49 554.76 565.10 568.03 582.45 616.06 629.13 665.98 668.77 693.11 706.58 751.95 789.36 819.58 840.25 856.15 863.95 882.32 969.24 979.52 998.68 1035.62 1049.22 1072.56 1113.06 1126.56 1139.91 1157.08 1175.67 1188.46 1235.78 1277.30 1289.05 1313.72 1358.63 1361.16 1370.77 1385.28 1468.45 1497.11 1517.32 1568.38 1572.00 1589.46 1593.88 1601.80 1636.82 1655.30 1666.22 1681.87 1699.15 1707.26 1711.07 1731.86 1757.87 1765.39 1791.46 1816.03 1824.06 1836.76 1850.72 1860.76 1867.05 1900.29 1913.74 1929.09 1940.39 1950.24 1986.83 2001.06 2026.52 2043.52 2079.51 2102.60 2119.00 2132.95 2167.91 2194.38 2214.80 2234.61 2236.06 2278.56 2295.17 2309.79 2330.33 2341.54 2345.80 2354.63 2361.33 2370.91 2373.34 2386.19 2387.74 2397.95 2402.38 2459.42 2516.16 2543.24 2572.91 2590.12 2623.94 2641.08 2673.75 4568.75 4653.52 4656.97 4675.32 4677.95 4690.66 4716.02 4749.42 4758.14 4780.82 4803.57 4814.07 4821.06 4850.65 4877.62 4886.32 4890.47 4908.13 4911.00 5840.54 0.430950 0.457393 0.458337 0.371307 -4349.301785 -4349.275342 -4349.274398 -4349.361428 2.919001D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C[NH+]1CCc2cc3c(c(c2[C@@H]1c4c(=O)nc(n(c4O)c5ccc(cc5)Br)[S-])OC)OCO3 C01322722 RHF 6-31G(d) (6D,10F) C1 517.030704 |X|Y|Z| 58.233402 40.761884 122.593533 66.267104 25 6 7 8 20 3 2 |36.858105| |12.897515|53.358707| |9.205090|25.063241|0.500000| |7.765064|17.499983|0.260306|36.858105| |5.064836|10.655320|0.210968|12.571475|36.858105| |4.442641|9.056330|0.174753|7.693788|12.632011|36.858105| |3.351438|6.081383|0.121260|5.114592|7.613247|13.586423|36.858105| |2.958342|5.115305|0.101461|3.988262|5.100988|8.085305|13.999867|36.858105| |3.103543|5.291919|0.103154|3.843596|4.487465|6.957436|7.930973|13.793786|36.858105| |3.857047|6.792349|0.128325|4.573057|5.005550|7.861428|6.744019|7.941650|13.929374|36.858105| |5.014397|10.283464|0.186784|6.812444|7.607668|13.764897|7.835034|6.940784|8.007830|13.463938|36.858105| |7.675732|17.016332|0.264824|7.503249|6.381622|7.409606|4.935750|4.455871|5.068171|7.598792|12.429854|36.858105| |7.529504|12.320210|0.185487|6.369385|5.134055|5.838258|4.261986|4.015858|4.693255|6.917809|8.892319|17.638259|0.500000| |6.243306|10.713757|0.228167|5.097734|4.719422|5.279526|3.989927|3.783199|4.358887|6.089871|7.465370|12.606436|0.247415|36.858105| |5.198125|8.927505|0.235793|4.652710|4.649210|4.891636|3.841168|3.550501|3.845054|4.821548|5.868741|7.424689|0.153319|13.054670|36.858105| |5.317125|9.937514|0.315299|5.469746|5.770772|5.519675|4.222518|3.667217|3.732355|4.473982|5.854121|6.799294|0.138317|8.230587|15.389195|73.516695| |3.990925|6.172228|0.150779|3.513491|3.547007|3.738848|3.164199|3.036453|3.298976|3.925086|4.320897|5.034943|0.116193|7.872706|14.243974|15.016114|53.358707| |3.605508|5.257281|0.119502|3.035698|2.990628|3.206307|2.776309|2.750579|3.075216|3.661218|3.795385|4.453033|0.110044|6.871493|8.217605|9.826371|19.845715|36.858105| |3.976395|5.595689|0.119574|3.151926|2.992155|3.260610|2.782729|2.791108|3.225806|4.006194|4.058484|5.052935|0.132376|8.076049|7.019052|8.595615|11.021574|13.343473|53.358707| |5.105228|7.364310|0.149410|3.890963|3.574142|3.972751|3.236674|3.211387|3.793493|5.086479|5.333406|7.557209|0.200666|14.134316|7.965842|9.697610|9.451617|7.875243|19.005249|36.858105| |4.899594|6.578901|0.123729|3.651289|3.255065|3.620909|3.004355|3.028407|3.630171|4.845964|4.839514|6.642273|0.216438|8.188591|5.254354|7.345648|6.371645|5.258350|11.215101|14.345699|73.516695| |3.296689|4.440187|0.092153|2.621941|2.476023|2.677603|2.355012|2.398222|2.766242|3.312544|3.241280|3.863352|0.107596|5.207598|4.595919|6.313733|7.076428|7.643798|18.065335|7.900559|12.589953|36.858105| |2.778922|3.826565|0.078556|2.344686|2.260683|2.495982|2.257443|2.360934|2.764813|3.225684|3.002212|3.371644|0.095023|4.244914|3.772427|5.387533|5.709350|5.689053|10.599265|5.850193|10.247330|13.745516|36.858105| |2.409527|3.251542|0.066196|2.041284|1.959822|2.134730|1.958569|2.048053|2.361669|2.681841|2.505210|2.773650|0.079472|3.299037|2.983173|4.443328|4.434416|4.137091|6.981627|4.250027|7.918815|7.936392|13.769073|36.858105| |2.377641|3.116248|0.063339|1.957521|1.851193|1.973517|1.799935|1.852447|2.097685|2.379524|2.285305|2.577312|0.074339|3.026255|2.762556|4.177854|4.080120|3.732132|6.188072|3.836473|7.244065|6.912730|7.980549|13.771552|36.858105| |2.672910|3.414975|0.069705|2.106893|1.960873|2.056245|1.845487|1.867543|2.094902|2.409133|2.380957|2.771648|0.079733|3.313315|3.033599|4.558274|4.488818|4.137594|6.989317|4.257716|7.915366|7.935004|6.865754|7.908106|13.781198|36.858105| |3.206402|4.101322|0.084621|2.445960|2.262802|2.373982|2.089956|2.096806|2.362778|2.782448|2.796508|3.369415|0.095513|4.277244|3.876584|5.596595|5.827233|5.691050|10.632838|5.874356|10.248836|13.755343|7.938233|6.867897|7.982464|13.760545|36.858105| |1.963187|2.565102|0.051907|1.656155|1.572280|1.662959|1.540958|1.588231|1.773720|1.962735|1.883467|2.075210|0.060050|2.336429|2.167232|3.387666|3.149697|2.734199|4.260520|2.796078|5.308732|4.095238|4.604812|6.700185|10.047635|6.701187|4.604717|2539.412838| |2.764875|3.927017|0.087580|2.400344|2.392958|2.539056|2.292891|2.304129|2.535510|2.865682|2.880948|3.197689|0.082007|4.276645|4.885526|6.907135|9.785188|11.272751|9.716178|4.836852|6.810352|6.424758|5.458495|4.266829|3.873909|4.165844|5.251198|98.136807|388.023441| |3.772837|6.118509|0.114625|3.891083|3.919665|5.253648|4.574417|5.215354|7.937040|14.181693|8.064037|6.964361|0.202672|6.304048|4.610701|7.102169|5.349364|3.923003|6.311701|6.089071|11.259578|3.929748|3.922332|3.199159|2.774912|2.771578|3.206183|76.312717|21.772369|73.516695| |3.037121|4.721839|0.092341|3.056116|3.136335|4.003626|3.758591|4.450900|6.513983|8.002952|5.312526|4.794734|0.135428|4.960726|4.000702|6.089847|5.045835|3.885020|6.165901|5.258614|9.549431|4.059786|4.410653|3.574732|2.959571|2.840404|3.213018|81.305554|22.694777|23.969701|36.858105| |2.578492|4.174444|0.082067|3.025016|3.410583|4.666383|5.398176|8.529904|13.959002|7.707088|5.151775|3.828946|0.102809|3.500370|3.149756|5.361222|3.870863|2.738574|3.912014|3.243043|5.656036|2.562646|2.651413|2.309703|2.031137|1.987502|2.194640|59.366199|16.722958|11.289908|6.446651|73.516695| |2.291852|3.694616|0.073875|2.761329|3.210840|4.227682|5.377751|8.625774|8.624598|5.364971|4.212163|3.200785|0.084556|2.952194|2.784654|4.891453|3.467264|2.417462|3.350970|2.707704|4.654014|2.207694|2.268878|2.007293|1.788244|1.755561|1.923915|53.087602|15.113425|7.834734|4.445808|24.068022|36.858105| |2.446662|4.040375|0.080873|3.145435|3.856242|5.206958|7.794376|14.093836|8.563659|5.409212|4.669427|3.398830|0.087864|3.025103|2.896753|5.279252|3.516076|2.385760|3.271147|2.677432|4.549873|2.121284|2.126595|1.877896|1.698347|1.693437|1.870141|50.364919|14.718959|7.329556|3.837076|14.973451|13.529185|73.516695| |17.633373|12.381433|0.222757|7.071061|4.756082|3.931426|3.063755|2.674824|2.732196|3.260008|4.141811|5.596125|0.147735|4.914851|4.564824|8.785722|4.964531|3.256446|4.685713|4.128712|6.938541|2.912852|2.473450|2.178065|2.172650|2.448251|2.891766|62.054091|18.336762|5.584880|2.615266|4.096445|2.093286|4.002175|0.500000| |17.678749|12.375354|0.219082|5.638155|4.213530|3.936493|3.056782|2.783306|2.990754|3.750460|4.631977|7.281854|0.202298|7.162057|5.741042|9.531817|6.139408|4.201216|6.556244|6.288395|10.537734|3.933351|3.178660|2.722231|2.711475|3.128636|3.885106|74.374079|22.298164|6.831277|3.159487|4.486752|2.224035|4.135930|0.300111|0.500000| |17.617927|12.359012|0.179023|7.106702|4.631195|4.191670|3.236073|2.896605|3.059517|3.780396|4.745251|6.783222|0.215299|5.204356|4.204811|7.495667|4.583468|3.147402|4.835380|4.553717|8.463929|3.068183|2.650674|2.337529|2.312439|2.569502|3.004168|65.888773|17.665296|6.685014|2.999152|4.564840|2.269653|4.291495|0.299042|0.299301|0.500000| |7.397702|12.473106|0.219900|17.606362|8.807679|5.552439|4.148204|3.317778|3.169565|3.638281|4.947272|5.537356|0.137051|4.269920|4.108433|8.724402|4.387963|2.793491|3.888556|3.403724|5.691788|2.416307|2.151831|1.897094|1.843316|1.998487|2.303295|53.594976|16.047776|5.704243|2.621937|4.603354|2.410625|4.846884|0.224072|0.147806|0.184761|0.500000| |6.922553|12.384090|0.181115|17.590206|8.798476|6.941136|4.925493|3.979676|3.895209|4.621348|6.499615|6.877204|0.185554|4.555707|3.944319|7.702977|4.208315|2.768747|4.019406|3.671826|6.456839|2.519249|2.285784|2.010874|1.929026|2.060018|2.359159|55.992531|15.813355|7.098657|3.087428|5.499861|2.793670|5.627310|0.167959|0.142865|0.208691|0.300482|0.500000| |4.763476|9.632770|0.227416|8.895237|17.562454|8.882996|6.349752|4.513488|4.000316|4.398268|6.256988|5.653746|0.123913|4.690156|5.101364|12.497334|5.285751|3.154919|4.137285|3.523278|5.513948|2.486887|2.251597|1.945382|1.841316|1.960353|2.275255|53.087962|17.957268|6.313324|2.947541|5.560803|2.993351|6.294976|0.129596|0.113912|0.115315|0.214310|0.173294|0.500000| |4.176883|7.691898|0.150439|8.954273|17.575582|8.911438|7.249528|4.820496|4.043120|4.227928|5.706999|4.800975|0.115795|3.732871|3.685960|7.846784|4.036211|2.559144|3.484739|2.986455|4.960700|2.175531|2.013619|1.772851|1.681611|1.770018|2.009897|49.335981|15.016519|6.005954|2.778020|5.665046|3.101202|6.791018|0.112803|0.097548|0.110825|0.212118|0.213080|0.302188|0.500000| |3.028185|5.314391|0.107747|4.651872|7.019072|8.797893|17.749302|8.949934|5.639377|4.887354|5.592101|4.024693|0.098455|3.365830|3.348611|6.699247|3.845195|2.478264|3.335537|2.785574|4.614824|2.102709|2.015386|1.771012|1.642195|1.686122|1.893582|48.390688|14.875853|6.466925|3.111463|7.770369|4.668079|12.231384|0.079183|0.076317|0.081282|0.110523|0.123512|0.171039|0.215718|0.500000| |4.052999|5.332857|0.102704|3.092883|2.803779|3.089462|2.647541|2.702800|3.216162|4.082962|3.950560|4.997603|0.156972|6.088137|4.441107|6.311329|5.776881|5.044788|11.014033|10.023552|35.634822|8.733062|7.197429|5.541148|5.038945|5.463832|7.038865|119.072052|27.822360|9.422516|4.981749|5.195126|2.428559|4.161316|0.093624|0.134825|0.110498|0.077059|0.085716|0.074990|0.068074|0.064443|0.500000| |2.700941|3.840901|0.079097|2.378339|2.342132|2.646888|2.423972|2.585431|3.085308|3.571629|3.205902|3.465300|0.096192|4.337950|3.876479|5.532690|5.847116|5.658076|9.759083|5.712571|9.650321|8.941626|17.745798|8.916189|5.662870|4.951038|5.654802|130.176446|38.011695|7.824994|5.336536|5.331104|2.534433|4.149925|0.066651|0.084021|0.071567|0.060010|0.064380|0.064719|0.057898|0.059635|0.173855|0.500000| |2.167236|2.955449|0.060024|1.890015|1.833982|2.010159|1.873786|1.982272|2.287178|2.543195|2.336006|2.516718|0.072103|2.912742|2.657156|4.030575|3.912755|3.524557|5.660062|3.601132|6.727143|5.644773|8.912324|17.759854|8.919907|5.638299|4.952721|220.023263|26.236897|5.370270|3.476679|4.062794|1.993829|3.275662|0.054716|0.066762|0.058867|0.048786|0.052006|0.050425|0.046468|0.047213|0.125613|0.214348|0.500000| |2.534078|3.181296|0.064842|1.984942|1.835809|1.898016|1.707555|1.715308|1.900023|2.164880|2.164938|2.514688|0.072470|2.930797|2.721175|4.185586|3.979460|3.525074|5.668087|3.610375|6.726112|5.644526|4.951591|5.637603|8.921902|17.759905|8.908963|219.998017|25.419466|4.350801|2.473027|3.205290|1.608705|2.777463|0.065496|0.081894|0.068027|0.052925|0.054007|0.051033|0.046359|0.043687|0.123614|0.107550|0.124165|0.500000| |3.539442|4.383564|0.091262|2.578011|2.347304|2.407365|2.094389|2.064893|2.291488|2.703906|2.804818|3.464096|0.097221|4.402336|4.083433|5.954736|6.071488|5.652328|9.800958|5.758450|9.672236|8.940588|5.652704|4.951075|5.663683|8.914922|17.736332|130.177262|35.563847|5.394234|2.942409|3.732848|1.857062|3.255952|0.089732|0.122754|0.090329|0.068298|0.068356|0.066043|0.057719|0.052998|0.169179|0.124496|0.107550|0.214376|0.500000| |3.000225|4.473120|0.087209|2.842393|2.823999|3.437600|3.169140|3.587805|4.816095|5.903383|4.474180|4.441279|0.130480|4.799016|3.810979|5.690926|4.944196|4.002677|6.754137|5.630838|11.042994|4.736943|5.430119|4.341307|3.477501|3.265614|3.665673|93.266806|23.690172|16.959623|17.650984|8.483170|3.569803|5.613440|0.071627|0.088842|0.082790|0.068814|0.079986|0.074287|0.069753|0.074761|0.170568|0.184913|0.116932|0.077519|0.090518|0.500000| |2.925217|4.615041|0.093457|2.974668|3.136615|3.996694|3.804980|4.504379|6.337655|7.279443|5.136739|4.577881|0.121471|5.063213|4.356028|6.538515|5.675871|4.352616|6.530769|5.232865|8.619532|4.159100|4.524163|3.571646|2.927862|2.815677|3.221190|79.901395|25.478496|16.428784|17.584889|11.063130|4.542051|6.951091|0.070959|0.084921|0.078273|0.071442|0.081245|0.084083|0.076727|0.087926|0.125876|0.158986|0.096379|0.067874|0.082045|0.299203|0.500000| |2.680751|4.129767|0.080431|2.780955|2.887257|3.672025|3.626604|4.479899|6.574486|6.822154|4.579373|3.985923|0.113825|3.936626|3.313886|5.243222|4.211827|3.201141|4.915867|4.069775|7.535202|3.351826|3.683516|3.150086|2.644495|2.509101|2.757823|75.285157|19.498351|16.398463|17.650475|13.757550|5.033946|7.237685|0.065130|0.076142|0.074626|0.066862|0.079217|0.074830|0.072842|0.084450|0.111767|0.121034|0.087569|0.061610|0.070591|0.299855|0.299169|0.500000| 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