種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCCC=1C(=O)O |
InChI | InChI | 1.06 | InChI=1S/C19H21N3O4S/c1-9-10(2)27-18(14(9)17-20-15(22-26-17)11-7-8-11)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25) |
InChIKey | InChI | 1.06 | BKGWWAQQJDRZSV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4 |
SMILES | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C |