種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O |
InChI | InChI | 1.03 | InChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32) |
InChIKey | InChI | 1.03 | NVNCEIGVCOOARY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl |
SMILES | CACTVS | 3.385 | CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C |