種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O |
InChI | InChI | 1.03 | InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3 |
InChIKey | InChI | 1.03 | OCTKIXILUUVPLP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C |