種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC |
SMILES | CACTVS | 3.341 | COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N |
InChI | InChI | 1.03 | InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26) |
InChIKey | InChI | 1.03 | KCIOVTSUEXGUFJ-UHFFFAOYSA-N |