種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F |
InChI | InChI | 1.03 | InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | OQSCAKQGDHBTSX-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
SMILES | CACTVS | 3.385 | CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F |