種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C(F)CC4)N)C |
InChI | InChI | 1.03 | InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1 |
InChIKey | InChI | 1.03 | NHXVGMQFCYBLTL-ZWNOBZJWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4 |
SMILES | CACTVS | 3.385 | Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[CH](N)[CH](F)CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC(C(CC4)F)N |