種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N)c2ccc3)cc4 |
InChI | InChI | 1.03 | InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29) |
InChIKey | InChI | 1.03 | SLRYMOUSQMDJPH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1 |
SMILES | CACTVS | 3.385 | CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cccc4c3ccnc4N |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cccc4c3ccnc4N |