Version2.4 2021-06-07T05:52:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4c(nc(s4)C)C)c5ccc(cc5)C(=O)OC C35566427 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4c(nc(s4)C)C)c5ccc(cc5)C(=O)OC C01[X(C26H20N3O5S2)] 162 C1 588 COC(=O)c1ccc(cc1)[C@H]1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] COC(=O)c1ccc(cc1)[C@H]1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] COC(=O)c1ccc(cc1)[C@H]2N(C(=O)C(=C2C(=O)c3sc(C)nc3C)[O-])c4sc5cc(C)ccc5n4 InChIKey=SMDMXULAWIKMOD-HXUWFJFHSA-M InChI=1S/C26H21N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20,31H,1-4H3/p-1/t20-/m1/s1 InChI=1/C26H21N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20,31H,1-4H3/p-1/t20-/m1/s1/fC26H20N3O5S2/h31h/q-1 Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4c(nc(s4)C)C)c5ccc(cc5)C(=O)OC C01[X(C26H20N3O5S2)] 162 C01 588 COC(=O)c1ccc(cc1)[C@H]1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)C)S2)C(=O)[C]([C]1[C](=O)c1sc(nc1C)C)=O COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)C(=O)N2C3=N[C]4[CH][CH][C](C)[CH][C]4S3)C(=O)c5sc(C)nc5C InChIKey=HEAGHTFECHBGBR-HXUWFJFHSA-N InChI=1S/C26H20N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20H,1-4H3/t20-/m1/s1 InChI=1/C26H20N3O5S2/c1-12-5-10-17-18(11-12)36-26(28-17)29-20(15-6-8-16(9-7-15)25(33)34-4)19(22(31)24(29)32)21(30)23-13(2)27-14(3)35-23/h5-11,20H,1-4H3/t20-/m1/s1 4151.6743466908 -2328.996008 1-A 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1.5264 2.9386 1.8987 1.4328 1.4942 2.6467 1.5394 5.8110 1.9194 1.5693 3.8779 3.4377 3.4308 1.2721 1.2553 3.3440 3.7354 3.4646 5.9088 2.4371 1.5753 4.2968 2.4069 2.5556 3.9611 2.3739 2.8122 3.5810 1.6683 1.9358 3.3643 1.4781 1.3205 1.3733 3.3216 2.1142 1.0751 1.0482 1.0817 1.2169 1.0457 1.0660 1.0485 1.3204 2.1604 1.0537 2.3938 8.0569 9.2172 6.2432 6.0993 8.3377 5.8753 7.8667 7.7903 12.8234 11.8327 13.0362 1.0380 1.0415 1.0379 1.1024 1.0293 1.1018 1.1024 1.1012 1.0859 1.1018 1.1083 1.1085 1.0984 1.0899 1.0918 1.0898 1.0900 1.0948 1.0948 1.0945 0.0007 0.0009 0.0018 0.0030 0.0036 0.0054 0.0078 0.0018 0.0156 0.0155 0.0198 0.0093 0.0070 0.0267 0.0703 0.0194 0.0232 0.0530 0.0458 0.0766 0.0297 0.1292 0.1519 0.1073 0.1742 0.2587 0.2227 0.2426 0.2380 0.2839 0.2927 0.3591 0.3709 0.3881 0.5375 0.8620 0.5779 0.4424 0.6720 0.3677 0.8275 0.9363 0.4974 1.2477 1.1670 1.1422 1.7546 1.2573 0.9611 1.3390 1.5299 0.8225 1.3460 2.0096 2.4987 2.5803 1.7209 2.0889 1.8936 2.2213 2.0901 1.4245 2.7697 1.7405 3.2814 2.4832 2.7439 2.9411 2.7711 4.4907 0.7508 2.4129 2.7439 0.6770 1.1637 0.7681 4.5877 2.3295 0.9113 1.9510 1.0955 4.0419 1.0767 1.8739 1.1111 2.1780 1.4666 1.1306 1.2061 2.1550 1.2607 4.8811 1.6468 1.4078 3.6075 3.2230 3.4085 1.2648 1.2632 3.3758 3.7889 3.5321 6.2006 2.5746 1.6853 4.6792 2.7463 3.0491 4.7977 2.8780 3.4616 4.4471 2.1895 2.6459 4.7826 2.1130 1.9056 1.9874 4.8410 3.1291 1.6722 1.6314 1.6855 1.9076 1.6411 1.6748 1.6676 2.1017 3.4617 1.6936 4.0178 14.0585 16.1492 11.3763 11.2496 15.8240 11.3622 15.2476 15.1408 28.6847 27.1539 30.8135 6.2387 6.3093 6.3019 6.8214 6.3842 6.8759 6.9169 6.9391 6.8893 7.1199 7.2079 7.2657 7.2041 7.1768 7.2586 7.3469 7.3545 7.4017 7.4778 7.4969 0.7445 0.3944 0.0343 0.2317 1.6876 0.2552 0.4043 0.0169 1.5760 1.8041 3.0016 1.7482 1.1393 0.2710 0.3582 1.4263 0.1716 1.5050 4.0451 1.0390 1.1584 0.3518 3.0506 6.6610 0.8799 12.0200 1.4102 2.1146 5.2336 4.4068 2.9825 7.3482 2.6932 11.5992 4.0176 6.2009 3.4772 2.7022 6.3933 0.1999 0.9590 5.8306 1.4394 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12.00000 15.99491 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 16598.6754 25612.1053 31029.9616 0.99997 -0.00220 -0.00730 0.00242 0.99953 0.03072 0.00723 -0.03073 0.99950 1 0.00522 0.00338 0.00279 0.10873 0.07046 0.05816 20.84 24.03 36.93 42.63 47.45 59.10 68.36 75.90 91.35 100.76 116.19 121.20 124.92 148.67 154.52 193.37 199.97 209.26 228.49 248.69 268.74 293.17 309.82 325.15 329.87 349.71 369.22 404.41 409.01 418.22 425.08 469.42 506.82 527.70 535.18 554.41 605.40 625.79 635.38 659.51 665.54 687.67 705.53 751.81 755.44 779.65 822.66 831.69 832.91 854.96 893.67 910.07 932.46 997.70 1015.26 1021.05 1036.29 1052.17 1062.96 1074.88 1099.46 1148.35 1166.77 1180.75 1209.17 1241.56 1266.12 1281.24 1293.51 1309.20 1333.81 1334.76 1349.18 1371.38 1405.65 1422.93 1451.67 1491.45 1555.12 1569.35 1579.50 1582.25 1587.03 1594.65 1599.21 1613.71 1647.40 1665.04 1684.03 1691.38 1696.29 1717.92 1736.19 1775.32 1807.90 1814.96 1868.34 1869.02 1880.36 1883.33 1887.82 1892.60 1920.16 1926.59 1938.77 1956.06 2002.20 2047.42 2062.88 2063.85 2079.62 2088.86 2147.39 2191.39 2234.88 2241.14 2251.78 2254.93 2262.88 2280.34 2337.66 2338.48 2339.77 2346.81 2348.17 2349.51 2363.91 2364.83 2372.73 2376.35 2428.42 2476.02 2481.10 2530.26 2545.64 2582.29 2606.67 2609.60 2613.15 2803.45 2839.51 2881.80 4595.26 4613.47 4618.70 4662.78 4668.22 4682.62 4695.17 4705.36 4721.27 4764.94 4780.25 4798.88 4800.42 4809.90 4832.99 4866.79 4868.85 4873.86 4898.84 4905.60 0.445928 0.477343 0.478287 0.378153 -2328.550080 -2328.518665 -2328.517721 -2328.617855 3.358511D-04 MUNgauss RevisionA2.1 retrievium 07-Jun-2021 DUDE Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4c(nc(s4)C)C)c5ccc(cc5)C(=O)OC C35566427 RHF 6-31G(d) (6D,10F) C1 518.084440 |X|Y|Z| 104.721843 77.555557 56.620206 77.186358 26 6 7 16 21 3 2 |36.858105| |12.599484|36.858105| |7.544674|13.586772|36.858105| |5.008210|7.844209|13.836941|36.858105| |4.423604|6.816441|7.976606|13.674690|36.858105| |5.025493|7.961133|6.950128|7.939855|13.719305|36.858105| |7.556554|13.780313|7.945778|6.813611|7.857481|13.712844|36.858105| |3.555409|4.673633|4.257983|4.880983|7.414281|10.890240|6.714169|388.023441| |3.080941|4.041761|4.169780|5.406449|8.688877|7.803238|4.976857|76.531275|36.858105| |3.351871|4.566719|5.163177|7.733008|13.792772|8.130220|5.232212|52.163746|14.932152|53.358707| |2.524358|3.133736|3.236141|4.006616|5.445322|5.032389|3.690507|49.369646|13.948385|11.200164|53.358707| |2.247348|2.733171|2.927795|3.651321|4.530246|3.915282|3.047209|32.815492|7.673745|9.153362|17.589812|36.858105| |2.304591|2.817955|3.093409|3.943610|4.775651|3.935636|3.078213|30.851309|7.126121|9.803053|12.515229|17.634563|0.500000| |1.944602|2.293744|2.399147|2.851804|3.404287|3.132634|2.551777|26.928495|5.229444|6.095984|11.120508|12.529290|0.240849|36.858105| |1.946403|2.280616|2.316550|2.688643|3.263282|3.175069|2.598585|29.266769|5.179625|5.597499|11.018357|7.874903|0.165617|13.514532|36.858105| |2.279395|2.736613|2.731564|3.200317|4.125306|4.161987|3.246177|43.546873|7.826588|7.217808|18.781627|8.000290|0.170170|8.106889|12.390272|36.858105| |2.346049|2.788684|2.689586|3.051433|3.924096|4.269992|3.401480|48.895427|6.708840|6.311420|11.387482|5.410714|0.126600|5.428015|7.738851|15.972751|73.516695| |1.776998|2.042369|2.049050|2.321037|2.752248|2.742374|2.315879|24.922318|4.019495|4.490683|7.462224|5.270216|0.121429|7.880993|15.788357|8.020567|11.794121|73.516695| |1.722688|1.993981|2.100784|2.457282|2.805060|2.571787|2.165996|21.021999|3.825250|4.786522|6.967199|7.289386|0.176761|13.318122|7.597344|5.092041|6.966186|11.001131|36.858105| |1.569152|1.789713|1.864341|2.136062|2.408911|2.258911|1.940473|18.482040|3.178012|3.962313|5.550392|5.110850|0.126462|8.098939|6.479439|4.329335|6.270136|11.143624|15.744962|73.516695| 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