Version2.1 2020-12-16T20:02:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1nnc(s1)SCC(=O)Nc2ccc3c(c2)sc(n3)SCC(=O)Nc4ccccc4OC C59489580 RHF 6-31G(d) (6D,7F) Cc1nnc(s1)SCC(=O)Nc2ccc3c(c2)sc(n3)SCC(=O)Nc4ccccc4OC C01[X(C21H19N5O3S4)] 150 C1 549 COc1ccccc1NC(=O)CSc1nc2c(s1)cc(cc2)NC(=O)CSc1nnc(s1)C COc1ccccc1NC(=O)CSc1nc2c(s1)cc(cc2)NC(=O)CSc1nnc(s1)C COc1ccccc1NC(=O)CSc2sc3cc(NC(=O)CSc4sc(C)nn4)ccc3n2 InChIKey=CTFJJEYZHUATJY-UHFFFAOYSA-N InChI=1S/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28) InChI=1/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H Cc1nnc(s1)SCC(=O)Nc2ccc3c(c2)sc(n3)SCC(=O)Nc4ccccc4OC C01[X(C21H19N5O3S4)] 150 C01 549 COc1ccccc1NC(=O)CSc1nc2c(s1)cc(cc2)NC(=O)CSc1nnc(s1)C CO[C]1[CH][CH][CH][CH][C]1NC(=O)CSC1=N[C]2[C]([CH][C]([CH][CH]2)NC(=O)CSc2nnc(s2)C)S1 CO[C]1[CH][CH][CH][CH][C]1NC(=O)CSC2=N[C]3[CH][CH][C]([CH][C]3S2)NC(=O)CSc4sc(C)nn4 InChIKey=CTFJJEYZHUATJY-UHFFFAOYSA-N InChI=1S/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28) InChI=1/C21H19N5O3S4/c1-12-25-26-21(32-12)31-10-18(27)22-13-7-8-15-17(9-13)33-20(24-15)30-11-19(28)23-14-5-3-4-6-16(14)29-2/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H 3467.5712976051 -2893.1679064 1-A 51390.9096 134 415 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99800 -91.98135 -91.97929 -91.96734 -20.60554 -20.55632 -20.54232 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48.938247 13.776190 220.921172 53.007618 28 6 7 16 19 5 4 |36.858105| |12.726420|36.858105| |7.800724|15.006382|53.358707| |5.230647|8.624233|18.953702|53.358707| |4.932318|8.004250|11.758479|20.380650|36.858105| |6.681029|10.913071|10.240125|10.231852|10.948633|388.023441| |3.418223|4.629270|6.642996|9.603017|10.842096|44.501694|388.023441| |2.980604|3.887704|6.159591|9.120005|7.078750|30.900422|74.751841|36.858105| |2.420909|2.989330|4.526596|5.946031|4.674625|23.890150|49.755737|12.532032|36.858105| |2.279629|2.772691|4.042958|5.122873|4.238663|23.012245|47.604609|7.988273|15.928336|73.516695| |2.185481|2.630830|4.040367|5.093212|3.744179|19.999339|34.119708|7.947489|14.020958|14.935725|53.358707| |1.881362|2.202985|3.312739|3.987867|2.947793|16.681016|25.952596|5.044632|7.625403|11.550084|18.374946|36.858105| |1.750954|2.017926|3.052908|3.581058|2.571709|14.852838|21.296256|4.019901|5.149133|7.870024|10.845594|13.579934|36.858105| 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