Version2.0 2020-07-31T07:11:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc2cc(c(=O)[nH]c2cc1C)CNS(=O)(=O)c3ccc4c(c3)[nH]c(=O)[nH]4 C62093707 RHF 6-31G(d) (6D,7F) Cc1cc2cc(c(=O)[nH]c2cc1C)CNS(=O)(=O)c3ccc4c(c3)[nH]c(=O)[nH]4 C01[X(C19H18N4O4S1)] 132 C1 460 Cc1cc2[nH]c(=O)c(cc2cc1C)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2 Cc1cc2[nH]c(=O)c(cc2cc1C)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2 Cc1cc2NC(=O)C(=Cc2cc1C)CN[S](=O)(=O)c3ccc4NC(=O)Nc4c3 InChIKey=MXZWFHKBPTXKMB-UHFFFAOYSA-N InChI=1S/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8,20H,9H2,1-2H3,(H,21,24)(H2,22,23,25) InChI=1/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8,20H,9H2,1-2H3,(H,21,24)(H2,22,23,25)/f/h21-23H Cc1cc2cc(c(=O)[nH]c2cc1C)CNS(=O)(=O)c3ccc4c(c3)[nH]c(=O)[nH]4 C01[X(C19H18N4O4S1)] 132 C01 460 Cc1cc2[nH]c(=O)c(cc2cc1C)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2 O=C1N[C]2[C]([CH][C]([CH][CH]2)[S@@]([O])(=O)NCC2=[CH][C]3[CH][C]([C]([CH][C]3NC2=O)C)C)N1 C[C]1[CH][C]2NC(=O)C(=C[C]2[CH][C]1C)CN[S]([O])(=O)[C]3[CH][CH][C]4NC(=O)N[C]4[CH]3 InChIKey=ACOPZDXRTBESPT-UHFFFAOYSA-N InChI=1S/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8H,9H2,1-2H3,(H,21,24)(H,20,26,27)(H2,22,23,25) InChI=1/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8H,9H2,1-2H3,(H,21,24)(H,20,26,27)(H2,22,23,25)/f/h20-23H 2659.0802871910 -1644.7462334 1-A 16222.5978 104 356 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20008 -20.54530 -20.54260 -20.53554 -20.53387 -15.62526 -15.62455 -15.62208 -15.58734 -11.39624 -11.36643 -11.30977 -11.30826 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