Version2.4 2021-05-21T04:00:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(o4)c5cccc(c5)Br)O)C1 C15947059 RHF 6-31G(d) (6D,7F) CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(o4)c5cccc(c5)Br)O)C1 C01[X(C22H23Br1N3O2S1)] 150 C1 500 Brc1cccc(c1)c1ccc(o1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C Brc1cccc(c1)c1ccc(o1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C CC(C)[NH+]1CCc2c(C1)sc3N[C@@H](N=C(O)c23)c4oc(cc4)c5cccc(Br)c5 InChIKey=SCFNSRUARHMBAT-HXUWFJFHSA-O InChI=1S/C22H22BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25H,8-9,11H2,1-2H3,(H,24,27)/p+1/t20-/m1/s1 InChI=1/C22H22BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25H,8-9,11H2,1-2H3,(H,24,27)/p+1/t20-/m1/s1/fC22H23BrN3O2S/h26-27H/q+1 CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(o4)c5cccc(c5)Br)O)C1 C01[X(C22H23Br1N3O2S1)] 150 C01 500 Brc1cccc(c1)c1ccc(o1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C CC([NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@H](N1)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)Br)O)C CC(C)[NH]1CCC2=C(C1)S[C]3N[C@@H](N=C(O)[C]23)c4oc(cc4)[C]5[CH][CH][CH][C](Br)[CH]5 InChIKey=JOFGAFAUVVYGDF-HXUWFJFHSA-N InChI=1S/C22H23BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25-26H,8-9,11H2,1-2H3,(H,24,27)/t20-/m1/s1 InChI=1/C22H23BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25-26H,8-9,11H2,1-2H3,(H,24,27)/t20-/m1/s1/f/h27H 3220.1788551582 -4126.7416911 1-A 23840.3537 121 379 500 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12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 15.99491 12.00000 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 8402.5452 39200.2225 43560.6602 0.99936 -0.03439 -0.00972 0.03424 0.99930 -0.01521 0.01023 0.01487 0.99984 1 0.01031 0.00221 0.00199 0.21479 0.04604 0.04143 11.57 22.43 39.68 52.51 72.70 82.39 121.71 144.71 154.10 189.11 198.45 241.90 260.90 265.46 292.78 306.18 360.33 371.79 401.56 405.52 432.42 440.34 452.54 486.05 501.55 520.52 551.82 567.99 601.29 621.76 673.78 693.83 700.79 718.66 734.81 773.46 798.39 851.75 867.10 871.19 877.62 886.18 920.67 988.21 1010.37 1021.08 1029.12 1086.23 1111.54 1132.63 1156.44 1186.81 1197.10 1283.20 1294.30 1297.39 1331.62 1339.72 1421.10 1430.93 1465.54 1474.68 1479.29 1480.26 1496.71 1507.67 1510.12 1522.79 1534.64 1554.47 1561.79 1585.73 1598.15 1611.18 1619.46 1661.65 1679.70 1705.67 1720.45 1733.16 1744.70 1763.45 1791.33 1818.72 1846.81 1882.53 1896.24 1896.92 1907.78 1946.92 1979.29 1994.56 2018.54 2032.82 2055.79 2080.83 2092.57 2109.42 2125.50 2132.44 2164.61 2195.79 2206.17 2213.51 2238.01 2267.57 2286.24 2288.69 2289.97 2304.81 2315.81 2335.51 2339.55 2360.33 2360.96 2365.63 2370.03 2379.19 2388.75 2398.46 2410.34 2500.69 2551.07 2572.40 2590.22 2630.66 2760.05 4631.41 4640.52 4654.21 4701.57 4705.93 4708.79 4727.52 4735.68 4754.00 4754.41 4764.10 4770.49 4790.53 4817.91 4860.41 4897.44 4901.35 4908.21 4959.88 4985.57 5301.00 5542.65 5808.22 0.454256 0.478667 0.479612 0.395818 -4126.287436 -4126.263024 -4126.262080 -4126.345873 2.810431D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(o4)c5cccc(c5)Br)O)C1 C15947059 RHF 6-31G(d) (6D,10F) C1 472.069435 |X|Y|Z| 138.145462 59.312400 35.195275 66.067646 24 6 7 8 16 19 3 1 1 |36.858105| |12.498499|36.858105| |7.501508|12.487081|36.858105| |7.505694|12.479798|7.611031|53.358707| |5.661452|9.339672|7.389596|25.693477|0.500000| |6.128326|7.508856|4.941100|17.207205|0.260281|36.858105| |4.159087|4.951828|3.862203|10.407359|0.208538|12.498432|36.858105| |3.784088|4.403284|3.715262|9.243648|0.187909|7.641252|12.651063|36.858105| |4.262794|4.961323|4.327960|10.679566|0.204700|6.874531|7.668301|14.181478|36.858105| |3.224357|3.552609|3.389876|6.364250|0.128422|4.216400|4.721254|7.365493|10.852572|388.023441| |2.754650|3.038248|2.824561|5.406239|0.112351|3.983542|5.048211|8.179643|7.706325|78.158756|36.858105| |2.956069|3.319265|2.960946|6.153407|0.128931|4.920242|7.259755|13.265741|8.242078|52.487431|13.957504|36.858105| |2.505173|2.763775|2.479882|4.818321|0.101442|4.000326|5.754357|7.203609|5.101535|34.421022|8.007921|13.089733|36.858105| 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|3.690521|4.098124|3.246927|7.613744|0.147971|8.947101|17.614403|8.898588|5.850635|29.093253|4.606654|6.611978|5.997433|5.874816|3.529402|0.085498|4.996536|3.078678|2.986437|2.495227|2.362192|4.652812|2.034063|1.909209|1.690682|1.593243|1.664974|1.871346|51.073183|13.289415|4.935508|0.086871|0.113604|0.095125|0.114430|0.090008|0.079070|0.084325|0.220111|0.206146|0.500000| |3.720117|4.608853|3.758409|8.984404|0.206808|8.809001|17.536448|8.909985|6.085858|29.568442|4.549722|6.368788|5.512120|5.579460|3.481639|0.082164|4.885706|3.254681|3.295053|2.774376|2.565883|4.918570|2.193430|2.010637|1.777294|1.696316|1.803184|2.047761|55.739678|11.095290|5.247269|0.088662|0.107451|0.094189|0.132806|0.110311|0.089704|0.094320|0.173522|0.218746|0.305322|0.500000| 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|1.650406|1.845619|1.843427|2.872569|0.063758|2.081833|2.417718|2.674941|2.509461|19.210624|3.176600|3.094074|3.282475|4.960355|4.026364|0.101185|4.680803|5.858262|8.470212|17.807656|8.812925|10.458886|6.354427|4.415451|3.570067|3.541746|4.344098|6.225208|121.573340|5.165695|2.171011|0.042623|0.045163|0.045533|0.050492|0.055454|0.046976|0.050658|0.053647|0.054639|0.063923|0.071880|0.094072|0.193826|0.500000| |1.562854|1.675873|1.681460|2.587130|0.054846|1.848276|2.068305|2.420143|2.433046|21.224470|3.348933|2.836559|2.825208|4.397214|4.217024|0.122561|5.629293|4.987577|4.167692|4.751546|7.055915|13.444253|8.909155|17.751487|8.930921|5.643934|4.974717|5.643835|113.217394|4.233637|2.098441|0.040181|0.042714|0.044651|0.044339|0.048844|0.042778|0.048123|0.049827|0.047246|0.055284|0.057217|0.135752|0.094122|0.111546|0.500000| 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|1.539387|1.708359|1.756096|2.596418|0.057221|1.824694|2.033693|2.265394|2.239021|17.705392|2.704630|2.517444|2.512047|3.677575|3.084405|0.080274|3.957019|4.029154|4.478165|6.680719|7.077632|8.481205|8.870861|5.636303|4.960600|5.646101|8.963920|17.762093|221.644922|3.968448|1.998908|0.040098|0.041560|0.042995|0.046202|0.052819|0.045060|0.049074|0.047535|0.047862|0.053207|0.059228|0.084342|0.105613|0.212759|0.123896|0.107665|0.124401|0.500000| |2.256074|2.452870|2.180045|4.080838|0.085414|3.535158|4.851325|4.838459|3.650645|23.664978|4.500179|6.024722|10.220976|11.424736|5.145904|0.125236|5.828111|4.300146|4.268111|3.231647|2.932620|5.887335|2.399131|2.222029|1.913693|1.779150|1.867922|2.149207|56.062660|35.517442|2.955893|0.056251|0.066093|0.060653|0.068283|0.062372|0.054800|0.058380|0.092890|0.091131|0.156760|0.136553|0.097545|0.138788|0.081012|0.065229|0.050182|0.044940|0.061089|0.500000| 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