Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)C(=O)NC |
SMILES_CANONICAL | CACTVS | 3.370 | CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O |
SMILES | CACTVS | 3.370 | CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C |
InChI | InChI | 1.03 | InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | JSRREMIKIHJGAA-JTQLQIEISA-N |