種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC |
InChI | InChI | 1.03 | InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23) |
InChIKey | InChI | 1.03 | LVOBTCONHRNJJA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23 |
SMILES | CACTVS | 3.370 | COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N |