種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3 |
InChI | InChI | 1.03 | InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21) |
InChIKey | InChI | 1.03 | UGRPNQCFWPYERM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
SMILES | CACTVS | 3.385 | Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl |