Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4 |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14 |
SMILES | CACTVS | 3.370 | CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4 |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4 |
InChI | InChI | 1.03 | InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27) |
InChIKey | InChI | 1.03 | WMUOCKJUZCEMCY-UHFFFAOYSA-N |