種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1nc(nc1CCc1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1 |
InChI | InChI | 1.03 | InChI=1S/C18H25N7O2S/c1-12-13(2)25-17(19-12)15(28(4,26)27)11-14(21-25)7-8-16-20-18(22-23(16)3)24-9-5-6-10-24/h11H,5-10H2,1-4H3 |
InChIKey | InChI | 1.03 | WXWZEOMYBKHZCL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4 |
SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C |