種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)CN)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C24H23N5O2/c25-15-18-8-10-20(11-9-18)27-24(31)23-21(30)7-4-13-29(23)17-22-26-12-14-28(22)16-19-5-2-1-3-6-19/h1-14H,15-17,25H2,(H-,27,30,31)/p+1 |
InChIKey | InChI | 1.03 | DMRCMJXUFJLJKH-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1 |
SMILES | CACTVS | 3.370 | NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc3nccn3Cc4ccccc4)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2ccnc2C[n+]3cccc(c3C(=O)Nc4ccc(cc4)CN)O |