種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O |
SMILES | CACTVS | 3.341 | Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C |
InChI | InChI | 1.03 | InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24) |
InChIKey | InChI | 1.03 | CJKKMQCZOLCXAM-UHFFFAOYSA-N |