種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC |
InChI | InChI | 1.03 | InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+ |
InChIKey | InChI | 1.03 | ORNLONLBPQOYPF-AATRIKPKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2 |
SMILES | CACTVS | 3.370 | CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C |