Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F |
InChI | InChI | 1.03 | InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26) |
InChIKey | InChI | 1.03 | VJXAWOQPYMAEFQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F |
SMILES | CACTVS | 3.385 | Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F |