Version2.1 2021-01-12T14:52:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)CNC(=O)c2c(c3ccccc3s2)Cl C03222619 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)CNC(=O)c2c(c3ccccc3s2)Cl C01[X(C22H20Cl1N3O5S1)] 150 C1 528 CC(=O)Nc1ccc(cc1)NC(=O)[C@H](OC(=O)CNC(=O)c1sc2c(c1Cl)cccc2)C CC(=O)Nc1ccc(cc1)NC(=O)[C@H](OC(=O)CNC(=O)c1sc2c(c1Cl)cccc2)C C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc3ccc(NC(C)=O)cc3 InChIKey=WBFLGXSZHMTNJY-GFCCVEGCSA-N InChI=1S/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1 InChI=1/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1/f/h24-26H C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)CNC(=O)c2c(c3ccccc3s2)Cl C01[X(C22H20Cl1N3O5S1)] 150 C01 528 CC(=O)Nc1ccc(cc1)NC(=O)[C@H](OC(=O)CNC(=O)c1sc2c(c1Cl)cccc2)C O=C(O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)C)C)CNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl C[C@@H](OC(=O)CNC(=O)C1=C(Cl)[C]2[CH][CH][CH][CH][C]2S1)C(=O)N[C]3[CH][CH][C]([CH][CH]3)NC(C)=O InChIKey=WBFLGXSZHMTNJY-GFCCVEGCSA-N InChI=1S/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1 InChI=1/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1/f/h24-26H 3152.9930006988 -2239.4857058 1-A 34250.1396 123 405 528 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