種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(=O)c1c2nc3c(Br)cccc3nc2n(c1N)c1c(C)ccc(O)c1C |
InChI | InChI | 1.03 | InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27) |
InChIKey | InChI | 1.03 | KZBOZXNEKFYHQT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23 |
SMILES | CACTVS | 3.385 | Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1n2c(c(c3c2nc4cccc(c4n3)Br)C(=O)N)N)C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1n2c(c(c3c2nc4cccc(c4n3)Br)C(=O)N)N)C)O |