Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)N5CC(CCC5)N)=O)C#N |
InChI | InChI | 1.03 | InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,10,13,19H,6,9,11-12,15-16,26H2,1H3/t19-/m1/s1 |
InChIKey | InChI | 1.03 | FEXBDHCWKVFWPP-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5 |
SMILES | CACTVS | 3.385 | CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N |
SMILES | OpenEye OEToolkits | 2.0.5 | CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N |