Version2.1 2021-01-07T04:22:26Z 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 C[C@@H](c1nnc(n1C)SCC(=O)Nc2ccc(cc2)C(=O)C)N3c4ccccc4OCC3=O C15019051 RHF 6-31G(d) (6D,7F) C[C@@H](c1nnc(n1C)SCC(=O)Nc2ccc(cc2)C(=O)C)N3c4ccccc4OCC3=O C01[X(C23H23N5O4S1)] 162 C1 545 O=C(Nc1ccc(cc1)C(=O)C)CSc1nnc(n1C)[C@@H](N1C(=O)COc2c1cccc2)C O=C(Nc1ccc(cc1)C(=O)C)CSc1nnc(n1C)[C@@H](N1C(=O)COc2c1cccc2)C C[C@H](N1C(=O)COc2ccccc12)c3nnc(SCC(=O)Nc4ccc(cc4)C(C)=O)n3C InChIKey=ZQXUZGXAKQVSSW-AWEZNQCLSA-N InChI=1S/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1 InChI=1/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1/f/h24H C[C@@H](c1nnc(n1C)SCC(=O)Nc2ccc(cc2)C(=O)C)N3c4ccccc4OCC3=O C01[X(C23H23N5O4S1)] 162 C01 545 O=C(Nc1ccc(cc1)C(=O)C)CSc1nnc(n1C)[C@@H](N1C(=O)COc2c1cccc2)C O=C(N[C]1[CH][CH][C]([CH][CH]1)C(=O)C)CS[C]1[N][N]=C(N1C)[C@@H](N1C(=O)CO[C]2[C]1[CH][CH][CH][CH]2)C C[C@H](N1[C]2[CH][CH][CH][CH][C]2OCC1=O)C3=N[N][C](SCC(=O)N[C]4[CH][CH][C]([CH][CH]4)C(C)=O)N3C InChIKey=ZQXUZGXAKQVSSW-AWEZNQCLSA-N InChI=1S/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1 InChI=1/C23H23N5O4S/c1-14(28-18-6-4-5-7-19(18)32-12-21(28)31)22-25-26-23(27(22)3)33-13-20(30)24-17-10-8-16(9-11-17)15(2)29/h4-11,14H,12-13H2,1-3H3,(H,24,30)/t14-/m0/s1/f/h24H 3240.3568298787 -1853.5781592 1-A 31824.6213 122 423 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97755 -20.59855 -20.55987 -20.54814 -20.53882 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28.5691 5.0400 65.4802 6.8948 6.4382 17.8406 3.7884 0.2166 22.9273 5.9065 4.6128 30.9170 31.0825 6.6247 3.6740 19.3381 4.4780 2.6372 14.1330 10.4297 8.5070 83.1482 0.6656 17.2194 27.3330 11.1146 52.0553 0.7795 10.5298 5.8390 23.8949 18.1437 4.3983 32.4370 1.1297 0.3694 0.2470 0.3600 1.1803 5.9235 5.1445 13.8752 2.1231 1.0800 42.2001 2.7850 6.2868 24.1651 14.8202 47.1828 30.8159 2.5921 31.7450 183.2599 41.8019 0.7585 71.7476 20.9548 9.4010 17.9365 578.1843 6.6113 18.2427 116.2963 16.3651 40.7147 108.5209 94.6258 241.7509 18.6968 71.2201 77.8644 146.9134 30.1682 49.8277 79.6535 22.3296 9.7683 8.9447 19.4559 11.1731 23.4436 1.6230 2.2230 14.9724 4.1174 150.9312 5.7895 158.4724 781.9686 36.5964 157.9740 2.6000 151.8774 18.2864 333.8419 161.8867 452.8519 4.3439 24.7670 17.3119 33.3901 19.1354 17.2791 16.2052 42.7848 0.0652 12.1793 18.9465 19.8245 19.9058 13.9071 1.4917 3.7419 20.2773 12.0040 20.7024 13.0765 1.7501 1.9414 35.6178 3.9700 7.5306 1.8653 0.4756 0.7990 1.5629 2.3878 2.0906 1.1174 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1811.56 1842.03 1856.24 1865.43 1875.88 1885.99 1909.31 1927.34 1948.55 1999.02 2008.59 2028.09 2058.18 2072.53 2098.65 2123.62 2147.02 2163.88 2188.33 2203.07 2224.31 2233.27 2253.01 2255.12 2283.77 2304.57 2327.51 2338.91 2340.04 2343.02 2355.19 2358.54 2363.63 2380.23 2382.67 2423.13 2428.72 2440.67 2468.64 2539.43 2581.53 2582.34 2606.55 2607.07 2846.67 2853.91 2856.26 4625.59 4634.17 4654.01 4668.40 4690.92 4699.84 4711.46 4737.66 4774.40 4777.72 4788.37 4802.49 4822.86 4824.47 4846.56 4852.73 4869.67 4876.50 4889.92 4908.14 4912.83 4988.54 5557.18 0.473511 0.502283 0.503227 0.408208 -1853.104649 -1853.075876 -1853.074932 -1853.169951 3.186953D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE C[C@@H](c1nnc(n1C)SCC(=O)Nc2ccc(cc2)C(=O)C)N3c4ccccc4OCC3=O C15019051 RHF 6-31G(d) (6D,10F) C1 465.147076 |X|Y|Z| 36.215088 47.352387 168.139305 66.064308 26 6 7 8 16 19 5 1 1 |36.858105| |12.386364|36.858105| |9.023789|17.607634|0.500000| |7.476019|12.590032|0.250214|36.858105| |5.359200|7.680544|0.166851|14.894910|53.358707| |4.197268|5.273742|0.127035|8.898225|19.003580|53.358707| |4.374645|5.268540|0.132901|8.890637|12.165823|20.228543|36.858105| |5.951647|7.457758|0.188743|13.901812|11.928453|11.909021|14.008185|53.358707| |5.619769|6.027397|0.173085|7.457556|7.227574|7.249743|7.575570|17.867803|36.858105| |3.275190|3.626939|0.096478|4.949721|6.727532|9.516476|10.828063|9.459088|5.968112|388.023441| |2.739323|3.057368|0.080071|4.035100|6.155299|9.098061|7.120880|6.477481|3.942307|74.790110|36.858105| |2.288721|2.483271|0.066201|3.085789|4.526619|5.937036|4.687723|4.874479|3.220566|49.737979|12.541150|36.858105| |2.207827|2.357215|0.063681|2.870906|4.052547|5.105941|4.238731|4.636807|3.229174|47.502032|7.987367|15.941226|73.516695| |2.045867|2.216424|0.058901|2.689976|4.028149|5.097391|3.756650|4.053334|2.667177|34.100727|7.949014|13.983488|14.920236|53.358707| 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