種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1 |
SMILES | CACTVS | 3.341 | COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC |
InChI | InChI | 1.03 | InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24) |
InChIKey | InChI | 1.03 | RMOYVWKKOKERSW-UHFFFAOYSA-N |