Version2.4 2021-04-27T10:06:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1CN2CC[NH2+]CC2=O)Br C51666476 RHF 6-31G(d) (6D,7F) c1cc(sc1CN2CC[NH2+]CC2=O)Br C01[X(C9H12Br1N2O1S1)] 72 C1 253 O=C1C[NH2+]CCN1Cc1ccc(s1)Br O=C1C[NH2+]CCN1Cc1ccc(s1)Br Brc1sc(CN2CC[NH2+]CC2=O)cc1 InChIKey=RYIVSJAFOWKNSI-UHFFFAOYSA-O InChI=1S/C9H11BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2,11H,3-6H2/p+1 InChI=1/C9H11BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2,11H,3-6H2/p+1/fC9H12BrN2OS/h11H/q+1 c1cc(sc1CN2CC[NH2+]CC2=O)Br C01[X(C9H12Br1N2O1S1)] 72 C01 253 O=C1C[NH2+]CCN1Cc1ccc(s1)Br O=C1C[NH2]CCN1CC1=[CH][CH]=C(S1)Br Brc1sc(CN2CC[NH2]CC2=O)cc1 InChIKey=NBEJOMNNMXDCRG-UHFFFAOYSA-N InChI=1S/C9H12BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2H,3-6,11H2 InChI=1/C9H12BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2H,3-6,11H2 1324.5937354414 -3498.7226965 1-A 5481.8624 69 184 253 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