種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc2nc(c1ccc(O)cc1)c(s2)c3ccc(O)cc3)CCCCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCCC(=O)Nc1sc(c2ccc(O)cc2)c(n1)c3ccc(O)cc3 |
SMILES | CACTVS | 3.341 | CCCCCC(=O)Nc1sc(c2ccc(O)cc2)c(n1)c3ccc(O)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCC(=O)Nc1nc(c(s1)c2ccc(cc2)O)c3ccc(cc3)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC(=O)Nc1nc(c(s1)c2ccc(cc2)O)c3ccc(cc3)O |
InChI | InChI | 1.03 | InChI=1S/C21H22N2O3S/c1-2-3-4-5-18(26)22-21-23-19(14-6-10-16(24)11-7-14)20(27-21)15-8-12-17(25)13-9-15/h6-13,24-25H,2-5H2,1H3,(H,22,23,26) |
InChIKey | InChI | 1.03 | RPLGSGRXKXSQAO-UHFFFAOYSA-N |