Version2.4 2021-06-01T17:04:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c2c(=O)[nH]c(nc2o1)CSc3nc4ccccc4n3c5ccc(cc5)OC)C(=O)[O-] C13415026 RHF 6-31G(d) (6D,7F) Cc1c(c2c(=O)[nH]c(nc2o1)CSc3nc4ccccc4n3c5ccc(cc5)OC)C(=O)[O-] C01[X(C23H17N4O5S1)] 144 C1 533 COc1ccc(cc1)n1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nc2c1cccc2 COc1ccc(cc1)n1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nc2c1cccc2 COc1ccc(cc1)n2c(SCC3=Nc4oc(C)c(C([O-])=O)c4C(=O)N3)nc5ccccc25 InChIKey=NRHZAPOKAQNTBQ-UHFFFAOYSA-M InChI=1S/C23H18N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,29,30)(H,25,26,28)/p-1 InChI=1/C23H18N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,29,30)(H,25,26,28)/p-1/fC23H17N4O5S/h25H/q-1 Cc1c(c2c(=O)[nH]c(nc2o1)CSc3nc4ccccc4n3c5ccc(cc5)OC)C(=O)[O-] C01[X(C23H17N4O5S1)] 144 C01 533 COc1ccc(cc1)n1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nc2c1cccc2 CO[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][C]2[C]1[CH][CH][CH][CH]2)SCC1=[N][C]2[C]([C](=C(O2)C)[C]([O])=O)C(=O)N1 CO[C]1[CH][CH][C]([CH][CH]1)N2[C]3[CH][CH][CH][CH][C]3[N][C]2SCC4=N[C]5OC(=C([C]5C(=O)N4)C([O])=O)C InChIKey=JKTOSHMXHRCELR-UHFFFAOYSA-N InChI=1S/C23H17N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,25,26,28) InChI=1/C23H17N4O5S/c1-12-18(22(29)30)19-20(28)25-17(26-21(19)32-12)11-33-23-24-15-5-3-4-6-16(15)27(23)13-7-9-14(31-2)10-8-13/h3-10H,11H2,1-2H3,(H,25,26,28)/f/h25H 3234.3041616297 -1870.5454363 1-A 23378.1812 120 413 533 |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| -91.90091 -20.55527 -20.51205 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|3.317857|4.371768|4.615774|6.968146|7.695071|9.659595|19.158167|0.258916|36.858105| |4.035291|5.503622|5.300911|7.741618|6.575799|8.315023|11.209898|0.165447|14.957804|53.358707| |5.382999|8.792891|8.461919|13.995519|7.941962|9.532488|10.113435|0.148610|8.641383|19.037977|36.858105| |7.869256|13.788553|8.466247|8.610145|5.370402|7.337592|6.682822|0.108508|5.570673|11.209087|14.457599|73.516695| |2.673337|3.286064|3.382209|4.497860|5.030601|7.300679|10.725945|0.207817|12.650641|10.691754|5.246706|7.153314|36.858105| |2.592498|3.049512|2.948961|3.634142|3.657131|5.450367|6.493338|0.122524|6.967805|9.038924|4.505987|6.835601|10.497314|388.023441| |2.094261|2.393977|2.361791|2.818115|2.946188|4.628721|5.079134|0.103420|4.680262|5.734996|3.240263|5.060556|7.085966|77.055148|36.858105| |1.939416|2.221802|2.243240|2.683296|2.910903|4.687119|5.056676|0.108249|4.360068|5.064947|2.965067|4.575307|6.649431|49.708973|14.818195|53.358707| 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