種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1sc(cc1)C(=O)NC[C@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O |
SMILES | CACTVS | 3.341 | Clc1sc(cc1)C(=O)NC[CH]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1N2CCOCC2=O)N3C[C@@H](OC3=O)CNC(=O)c4ccc(s4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1N2CCOCC2=O)N3CC(OC3=O)CNC(=O)c4ccc(s4)Cl |
InChI | InChI | 1.03 | InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | KGFYHTZWPPHNLQ-AWEZNQCLSA-N |