種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1 |
InChI | InChI | 1.03 | InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25) |
InChIKey | InChI | 1.03 | HIWYRXWPCQHOSO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3 |
SMILES | CACTVS | 3.385 | OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl |