種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4 |
InChI | InChI | 1.03 | InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | FRRLLRQAGKSVMU-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
SMILES | CACTVS | 3.385 | O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@@H](C4)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CCC(C4)O |