Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1scc(c1CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O)c4cnnc4 |
InChI | InChI | 1.03 | InChI=1S/C21H20BrClN4O2S/c1-21(2)7-11-5-13(23)3-4-14(11)19(27-21)26-17(20(28)29)6-15-16(10-30-18(15)22)12-8-24-25-9-12/h3-5,8-10,17H,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | DZVYKFXCGGLAAX-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O |
SMILES | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)NC(Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C |