| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H25N7OS/c1-14-12-33-20-9-18(15(2)29-23-19(10-25)22(26)27-13-28-23)21(24(32)31(14)20)17-7-5-6-16(8-17)11-30(3)4/h5-9,12-13,15H,11H2,1-4H3,(H3,26,27,28,29)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | OQIHNLNLZCEEGI-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 |
| SMILES | CACTVS | 3.385 | C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H](C)Nc4c(c(ncn4)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)C(C)Nc4c(c(ncn4)N)C#N |
