Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F |
InChI | InChI | 1.03 | InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 |
InChIKey | InChI | 1.03 | QIEKHLDZKRQLLN-FOIQADDNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F |
SMILES | CACTVS | 3.385 | C[C]1(O)CCC[CH]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CCC[C@H]1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O |