Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C |
InChI | InChI | 1.03 | InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) |
InChIKey | InChI | 1.03 | CYOHGALHFOKKQC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO |
SMILES | CACTVS | 3.385 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO |
SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO |