種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=S(=O)(c1ncc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O |
SMILES_CANONICAL | CACTVS | 3.352 | COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3 |
SMILES | CACTVS | 3.352 | COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC |
InChI | InChI | 1.03 | InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23) |
InChIKey | InChI | 1.03 | MOZJRLFDFCKFFT-UHFFFAOYSA-N |