種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1 |
InChIKey | InChI | 1.03 | ANNKHJQLDMGQFM-UIOOFZCWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F |
SMILES | CACTVS | 3.385 | CC(C)n1nc(cc1C(=O)Nc2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O |