種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F |
InChI | InChI | 1.03 | InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1 |
InChIKey | InChI | 1.03 | ZPVLKVQCFYVQDJ-SNVBAGLBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
SMILES | CACTVS | 3.385 | CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C |
SMILES | OpenEye OEToolkits | 2.0.6 | CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C |