Version2.4 2021-04-27T06:46:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1C[C@H](CN(C1)c2c(nsn2)Cl)CO C35232245 RHF 6-31G(d) (6D,7F) C1C[C@H](CN(C1)c2c(nsn2)Cl)CO C01[X(C8H12Cl1N3O1S1)] 72 C1 242 OC[C@@H]1CCCN(C1)c1nsnc1Cl OC[C@@H]1CCCN(C1)c1nsnc1Cl OC[C@@H]1CCCN(C1)c2nsnc2Cl InChIKey=CJJZWJBJWUTWPR-ZCFIWIBFSA-N InChI=1S/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 InChI=1/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 C1C[C@H](CN(C1)c2c(nsn2)Cl)CO C01[X(C8H12Cl1N3O1S1)] 72 C01 242 OC[C@@H]1CCCN(C1)c1nsnc1Cl OC[C@@H]1CCCN(C1)c1nsnc1Cl OC[C@@H]1CCCN(C1)c2nsnc2Cl InChIKey=CJJZWJBJWUTWPR-ZCFIWIBFSA-N InChI=1S/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 InChI=1/C8H12ClN3OS/c9-7-8(11-14-10-7)12-3-1-2-6(4-12)5-13/h6,13H,1-5H2/t6-/m1/s1 1149.9160571858 -1405.0890423 1-A 4041.8884 61 181 242 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