Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N |
SMILES | CACTVS | 3.341 | Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N |
InChI | InChI | 1.03 | InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 |
InChIKey | InChI | 1.03 | JNUGFGAVPBYSHF-UHFFFAOYSA-N |