種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 |
SMILES | CACTVS | 3.341 | OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39) |
InChIKey | InChI | 1.03 | AKQAEZPFLKFQCZ-UHFFFAOYSA-N |