Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C)C)CCc5cc(nc(c5)CC)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCc1cc(CC[C@@]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1 |
SMILES | CACTVS | 3.341 | CCc1cc(CC[C]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1cc(cc(n1)CC)CC[C@@]2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCc1cc(cc(n1)CC)CCC2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5 |
InChI | InChI | 1.03 | InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1 |
InChIKey | InChI | 1.03 | SLVAPEZTBDBAPI-GDLZYMKVSA-N |