Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O |
InChI | InChI | 1.03 | InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | KEIPNCCJPRMIAX-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24 |
SMILES | CACTVS | 3.385 | COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N |