Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6 |
InChI | InChI | 1.03 | InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1 |
InChIKey | InChI | 1.03 | OFIFLUFVENTCNZ-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14 |
SMILES | CACTVS | 3.385 | CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C |