Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27) |
InChIKey | InChI | 1.03 | SCBJKSKAVQQJMV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br |
SMILES | CACTVS | 3.385 | Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO |