Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C |
InChI | InChI | 1.03 | InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | XWYWWNRDHWMQAL-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24 |
SMILES | CACTVS | 3.385 | C[CH]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N |