種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3 |
InChI | InChI | 1.03 | InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23) |
InChIKey | InChI | 1.03 | FDVSPBLZPJMXFV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3 |
SMILES | CACTVS | 3.370 | CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C |