Version2.0 2020-08-01T12:53:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+](C)[C@H]1Cc2ccccc2N(C1)C(=O)CNC3=NS(=O)(=O)c4c3cccc4 C67204950 RHF 6-31G(d) (6D,7F) C[NH+](C)[C@H]1Cc2ccccc2N(C1)C(=O)CNC3=NS(=O)(=O)c4c3cccc4 C01[X(C20H23N4O3S1)] 147 C1 470 C[NH+]([C@H]1Cc2ccccc2N(C1)C(=O)CNC1=NS(=O)(=O)c2c1cccc2)C C[NH+]([C@H]1Cc2ccccc2N(C1)C(=O)CNC1=NS(=O)(=O)c2c1cccc2)C C[NH+](C)[C@@H]1CN(C(=O)CNC2=N[S](=O)(=O)c3ccccc23)c4ccccc4C1 InChIKey=WVRFAOZSTIAINM-HNNXBMFYSA-O InChI=1S/C20H22N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15H,11-13H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1 InChI=1/C20H22N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15H,11-13H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1/fC20H23N4O3S/h21,23H/q+1 C[NH+](C)[C@H]1Cc2ccccc2N(C1)C(=O)CNC3=NS(=O)(=O)c4c3cccc4 C01[X(C20H23N4O3S1)] 147 C01 470 C[NH+]([C@H]1Cc2ccccc2N(C1)C(=O)CNC1=NS(=O)(=O)c2c1cccc2)C C[NH]([C@H]1C[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)C[NH][C]1[N]S(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C C[NH](C)[C@H]1C[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)CN[C]3[N][S](=O)(=O)[C]4[CH][CH][CH][CH][C]34 InChIKey=FIBXIISGICMHAX-HNNXBMFYSA-N InChI=1S/C20H23N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15,23H,11-13H2,1-2H3,(H,21,22)/t15-/m0/s1 InChI=1/C20H23N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15,23H,11-13H2,1-2H3,(H,21,22)/t15-/m0/s1/f/h21H 2967.5928351944 -1610.3966694 1-A 11188.4905 105 365 470 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.30610 -20.65611 -20.65252 -20.64487 -15.84014 -15.72893 -15.71732 -15.67952 -11.48140 -11.46958 -11.42878 -11.41877 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