Version2.1 2021-01-19T22:09:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)n2c(=O)c3c(ccs3)nc2N4CCC[C@@H](C4)C(=O)NCc5ccco5 C33175441 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)n2c(=O)c3c(ccs3)nc2N4CCC[C@@H](C4)C(=O)NCc5ccco5 C01[X(C24H24N4O3S1)] 162 C1 532 O=C([C@H]1CCCN(C1)c1nc2ccsc2c(=O)n1c1cccc(c1)C)NCc1ccco1 O=C([C@H]1CCCN(C1)c1nc2ccsc2c(=O)n1c1cccc(c1)C)NCc1ccco1 Cc1cccc(c1)N2C(=O)c3sccc3N=C2N4CCC[C@@H](C4)C(=O)NCc5occc5 InChIKey=FHASWEALTMJWNK-KRWDZBQOSA-N InChI=1S/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1 InChI=1/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1/f/h25H Cc1cccc(c1)n2c(=O)c3c(ccs3)nc2N4CCC[C@@H](C4)C(=O)NCc5ccco5 C01[X(C24H24N4O3S1)] 162 C01 532 O=C([C@H]1CCCN(C1)c1nc2ccsc2c(=O)n1c1cccc(c1)C)NCc1ccco1 O=C([C@H]1CCC[N@@](C1)[C]1[N][C]2[CH]=[CH]S[C]2C(=O)N1[C]1[CH][CH][CH][C]([CH]1)C)NCC1=[CH][CH]=CO1 C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N][C]3C=CS[C]3C2=O)N4CCC[C@@H](C4)C(=O)NCc5occc5 InChIKey=FHASWEALTMJWNK-KRWDZBQOSA-N InChI=1S/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1 InChI=1/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1/f/h25H 3413.3283598771 -1762.7234626 1-A 14705.1715 118 414 532 |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| -91.97478 -20.63107 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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 11113.6344 19835.2561 22355.8062 0.99976 0.02091 -0.00697 -0.02091 0.99978 0.00036 0.00697 -0.00021 0.99998 1 0.00779 0.00437 0.00387 0.16239 0.09099 0.08073 19.28 27.73 38.22 52.35 57.70 62.96 74.80 77.59 92.78 101.72 125.38 150.72 203.37 216.98 255.43 266.61 312.85 330.11 344.62 367.00 383.03 394.95 404.63 431.35 468.38 501.67 524.75 538.86 557.62 614.78 654.18 690.21 713.56 717.11 725.27 740.29 750.13 801.18 811.79 836.92 897.45 905.08 913.57 949.55 998.15 1033.64 1067.42 1072.24 1111.46 1117.91 1149.63 1177.22 1182.18 1196.00 1211.90 1233.30 1238.19 1268.92 1280.67 1301.16 1312.57 1344.38 1350.44 1363.98 1378.95 1398.13 1419.90 1443.29 1449.51 1452.42 1479.58 1489.07 1502.00 1504.30 1553.89 1567.41 1583.16 1584.78 1593.27 1609.43 1637.35 1666.01 1671.86 1685.55 1692.08 1714.30 1716.39 1738.39 1743.76 1765.40 1787.40 1805.38 1838.93 1855.48 1868.68 1897.11 1908.96 1919.25 1928.77 1942.10 1952.51 1973.05 2018.26 2051.22 2057.52 2066.15 2086.93 2100.10 2112.93 2142.12 2167.28 2187.95 2194.57 2224.79 2243.83 2244.89 2257.22 2264.94 2293.27 2313.14 2327.62 2345.34 2351.19 2352.34 2358.29 2364.89 2369.21 2386.68 2399.05 2450.28 2461.66 2498.57 2559.73 2579.33 2612.86 2614.74 2796.29 2815.34 4604.91 4611.90 4614.70 4619.62 4637.37 4668.76 4682.12 4694.44 4707.69 4717.18 4722.84 4787.40 4813.47 4832.53 4832.87 4858.85 4869.94 4886.41 4912.75 4945.19 4948.31 4964.78 5008.32 5596.35 0.484590 0.510829 0.511773 0.423426 -1762.238873 -1762.212634 -1762.211690 -1762.300037 2.963173D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE Cc1cccc(c1)n2c(=O)c3c(ccs3)nc2N4CCC[C@@H](C4)C(=O)NCc5ccco5 C33175441 RHF 6-31G(d) (6D,10F) C1 448.156913 |X|Y|Z| 91.214582 62.583813 49.682274 65.701596 29 6 7 8 16 23 4 1 1 |36.858105| |12.607162|36.858105| |7.532900|13.726738|36.858105| |5.007704|7.899503|13.746465|36.858105| |4.423947|6.814801|7.931381|13.781593|36.858105| |5.024837|7.906852|6.909556|7.986373|13.761303|36.858105| |7.574204|13.705737|7.983667|6.905164|7.932475|13.788866|36.858105| |3.840641|5.109646|4.533340|5.137672|7.790129|13.179713|7.785329|53.358707| |3.519027|4.372903|3.841020|4.164145|5.604965|7.878018|6.186736|18.306849|36.858105| |3.879446|4.719099|4.022001|4.155152|5.199576|7.076785|6.489482|11.357246|15.925226|73.516695| |2.792019|3.303739|3.015931|3.293374|4.234803|5.186830|4.272484|10.927723|13.263391|14.434483|36.858105| |2.524753|2.980347|2.787103|3.098557|3.986812|4.645245|3.757672|9.662585|7.830447|9.541466|14.023705|36.858105| |2.132126|2.439751|2.310700|2.535763|3.103389|3.448036|2.939430|6.300881|5.177964|7.257799|8.209127|13.256000|36.858105| |2.060940|2.320739|2.185951|2.361842|2.827543|3.143725|2.763024|5.514335|4.925023|7.378677|7.799020|8.283635|14.167290|36.858105| |2.371840|2.679632|2.473705|2.638364|3.172399|3.649776|3.250974|6.416919|6.734892|10.620848|11.003182|7.382939|7.374951|11.021044|388.023441| |2.647830|3.189173|3.013251|3.413545|4.510085|5.212486|4.046010|11.011441|6.687083|8.374966|7.950400|13.950171|7.677081|5.292442|34.745167|53.358707| |3.171726|4.007432|3.742172|4.312180|6.132094|7.683035|5.378459|18.663423|7.772596|9.566320|7.043726|8.409696|5.267159|4.182350|30.662672|20.219147|36.858105| |3.183090|4.027448|3.888082|4.523015|6.121531|6.811379|5.071137|10.993700|5.179953|7.299200|4.666512|5.381206|3.986575|3.263149|23.374867|11.279290|13.821949|53.358707| |2.592845|3.138216|3.143492|3.657222|4.561040|4.581840|3.672428|7.087021|3.920130|5.728072|3.843613|4.673315|3.792404|3.046749|20.619148|9.504815|7.837524|17.721283|36.858105| |2.316664|2.684963|2.620822|2.900295|3.436548|3.605868|3.104715|5.631561|3.350810|4.990348|3.415697|4.201703|3.636779|2.915688|19.126672|8.021993|5.798494|10.369883|12.468936|36.858105| 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