Version2.1 2020-12-13T13:19:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1CCc2c(sc3c2C(=O)N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccc(cc5)Cl)C1 C02311670 RHF 6-31G(d) (6D,7F) C[NH+]1CCc2c(sc3c2C(=O)N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccc(cc5)Cl)C1 C01[X(C24H23Cl1N3O4S1)] 162 C1 549 COc1cc(ccc1OC(=O)c1ccc(cc1)Cl)[C@@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c1ccc(cc1)Cl)[C@@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C COc1cc(ccc1OC(=O)c2ccc(Cl)cc2)[C@@H]3NC(=O)c4c(N3)sc5C[NH+](C)CCc45 InChIKey=IZYASTVBCVBFJY-OAQYLSRUSA-O InChI=1S/C24H22ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27H,9-10,12H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1 InChI=1/C24H22ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27H,9-10,12H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1/fC24H23ClN3O4S/h26,28H/q+1 C[NH+]1CCc2c(sc3c2C(=O)N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccc(cc5)Cl)C1 C01[X(C24H23Cl1N3O4S1)] 162 C01 549 COc1cc(ccc1OC(=O)c1ccc(cc1)Cl)[C@@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)[C@@H]1NC(=O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][C](Cl)[CH][CH]2)[C@H]3N[C]4SC5=C(CC[NH](C)C5)[C]4C(=O)N3 InChIKey=LDIFWSQXQAVISZ-OAQYLSRUSA-N InChI=1S/C24H23ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27-28H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1 InChI=1/C24H23ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27-28H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1/f/h26H 3558.9532444519 -2241.8360065 1-A 25458.0405 126 423 549 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87.3661 98.5577 6.1217 0.4009 31.6978 2.6515 27.2387 26.3405 5.9262 34.8994 17.5058 5.2295 9.0048 11.8498 2.7321 32.7138 42.3023 9.0531 56.2546 12.3517 35.5024 21.2215 9.9230 11.1383 0.3410 24.2636 31.4125 3.6073 40.6942 15.4171 15.5045 2.7295 15.5155 2.1672 8.0624 25.4243 0.1816 53.7140 0.6407 0.1166 4.0162 33.0493 39.7684 6.6187 16.0405 181.8540 21.9808 26.9824 2.6212 38.2836 2.1333 217.3396 4.4631 4.7455 43.1891 29.6836 3.3746 0.6507 67.9448 147.8414 23.9438 612.8523 45.7858 28.2572 309.1618 2.8365 223.6049 49.9065 119.2006 10.3122 16.8265 63.1532 36.8169 59.9246 37.2661 82.8246 16.0610 54.7580 14.3552 81.4610 10.3424 7.3018 33.9437 32.9553 6.3411 30.9374 8.0920 12.8074 92.6927 603.4865 323.7622 8.3901 28.4546 41.1655 118.5183 29.5483 606.4349 365.2840 41.0244 7.4069 16.5921 6.4611 10.1378 43.3036 24.2110 4.0197 1.5567 4.6279 27.2464 13.5296 1.6176 2.1901 4.6928 1.0666 1.3967 2.0767 1.4473 2.6066 49.2918 80.6859 66.0708 1.3923 1.7648 3.8919 2.3239 7.8993 1.0915 0.5389 1.8986 1.9052 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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 8387.5063 41936.2899 45257.9038 0.99987 0.01586 0.00243 -0.01588 0.99981 0.01110 -0.00226 -0.01114 0.99994 1 0.01033 0.00207 0.00191 0.21517 0.04304 0.03988 10.38 22.85 27.37 44.38 50.35 75.93 88.52 99.77 124.47 136.93 154.55 160.45 204.10 224.38 245.09 268.38 281.53 307.35 345.91 349.54 378.68 384.92 403.17 429.49 444.57 462.88 493.06 507.12 517.81 533.93 569.31 581.66 609.05 651.45 660.61 689.32 708.68 712.89 748.26 760.70 774.18 803.83 820.27 834.26 858.66 868.69 878.55 909.08 920.05 940.70 993.56 995.02 1024.49 1041.31 1096.70 1131.97 1158.65 1180.59 1198.74 1225.11 1229.61 1247.36 1290.21 1299.52 1327.10 1366.08 1387.36 1409.81 1415.95 1437.19 1473.01 1487.24 1521.94 1536.37 1553.47 1559.11 1568.13 1593.33 1601.63 1604.08 1609.18 1647.94 1681.68 1718.26 1725.40 1735.08 1741.97 1762.27 1763.96 1797.89 1840.63 1847.14 1850.58 1858.45 1859.26 1863.28 1875.57 1891.61 1928.36 1948.06 1963.50 1988.66 2031.40 2046.11 2057.68 2082.50 2085.87 2095.11 2109.78 2156.54 2186.19 2201.48 2219.92 2240.95 2271.25 2276.56 2284.97 2312.77 2316.98 2327.35 2334.26 2347.70 2361.68 2364.91 2369.58 2375.70 2382.16 2390.02 2404.71 2413.72 2439.28 2460.70 2541.70 2579.68 2582.48 2592.23 2606.03 2801.92 2889.69 4625.41 4652.07 4670.21 4693.70 4714.41 4720.54 4723.64 4746.73 4762.69 4801.70 4813.70 4819.48 4837.89 4842.60 4890.09 4893.88 4896.69 4917.03 4925.44 4931.43 5303.85 5537.25 5540.78 0.477768 0.505296 0.506240 0.414926 -2241.358239 -2241.330711 -2241.329767 -2241.421081 3.062687D-04 MUNgauss RevisionA2.0 retrievium 13-Dec-2020 DUDE C[NH+]1CCc2c(sc3c2C(=O)N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccc(cc5)Cl)C1 C02311670 RHF 6-31G(d) (6D,10F) C1 484.109781 |X|Y|Z| 57.831502 39.261788 143.428499 68.800248 27 6 7 8 16 22 3 1 1 |36.858105| |12.783991|53.358707| |9.344124|25.686998|0.500000| |7.652302|17.185440|0.258456|36.858105| |4.985862|10.392863|0.204493|12.508106|36.858105| |4.460882|9.259047|0.184110|7.645742|12.660263|36.858105| |5.047565|10.660704|0.200525|6.835832|7.645389|14.194696|36.858105| |3.592770|6.348291|0.126537|4.204327|4.720366|7.373782|10.858549|388.023441| |3.064171|5.400522|0.110657|3.984561|5.060920|8.190186|7.706295|78.094081|36.858105| |3.347932|6.153879|0.126771|4.930056|7.290021|13.268240|8.244028|52.539455|14.002990|36.858105| |2.805967|4.872719|0.101215|4.081672|5.938058|7.313274|5.119156|34.098629|7.807879|13.008707|36.858105| |2.790675|4.778352|0.099187|4.226911|6.299968|6.317875|4.418786|27.487754|5.364625|8.089201|15.834637|73.516695| |2.379652|3.974020|0.082586|3.186871|4.189399|5.084374|4.096621|30.723453|7.106937|8.047240|13.968226|15.027038|53.358707| |2.265452|3.738113|0.078150|2.852099|3.560152|4.495923|3.975791|33.554530|7.907513|6.755034|7.637003|9.464430|17.929116|36.858105| 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