種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3 |
InChI | InChI | 1.03 | InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19) |
InChIKey | InChI | 1.03 | FOCSESRERLFAOP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13 |
SMILES | CACTVS | 3.370 | CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl |