Version2.2 2021-02-21T14:27:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1NC(=O)CSCc3[nH]c(=O)c4c5c(sc4n3)CCC5)[nH]c(=O)[nH]2 C15598149 RHF 6-31G(d) (6D,7F) c1cc2c(cc1NC(=O)CSCc3[nH]c(=O)c4c5c(sc4n3)CCC5)[nH]c(=O)[nH]2 C01[X(C19H17N5O3S2)] 132 C1 477 O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CSCc1[nH]c(=O)c2c(n1)sc1c2CCC1 O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CSCc1[nH]c(=O)c2c(n1)sc1c2CCC1 O=C(CSCC1=Nc2sc3CCCc3c2C(=O)N1)Nc4ccc5NC(=O)Nc5c4 InChIKey=DPQRMUOZQRYTQR-UHFFFAOYSA-N InChI=1S/C19H17N5O3S2/c25-15(20-9-4-5-11-12(6-9)22-19(27)21-11)8-28-7-14-23-17(26)16-10-2-1-3-13(10)29-18(16)24-14/h4-6H,1-3,7-8H2,(H,20,25)(H2,21,22,27)(H,23,24,26) InChI=1/C19H17N5O3S2/c25-15(20-9-4-5-11-12(6-9)22-19(27)21-11)8-28-7-14-23-17(26)16-10-2-1-3-13(10)29-18(16)24-14/h4-6H,1-3,7-8H2,(H,20,25)(H2,21,22,27)(H,23,24,26)/f/h20-23H c1cc2c(cc1NC(=O)CSCc3[nH]c(=O)c4c5c(sc4n3)CCC5)[nH]c(=O)[nH]2 C01[X(C19H17N5O3S2)] 132 C01 477 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