種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12 |
InChI | InChI | 1.03 | InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3 |
InChIKey | InChI | 1.03 | IJUGJEQXAKUEAB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1 |
SMILES | CACTVS | 3.385 | COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nccn1Cc2cc(c3c(c2)C(=O)N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nccn1Cc2cc(c3c(c2)C(=O)N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C |