Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2N(c1nc(n(c1C(=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)C5)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5 |
SMILES | CACTVS | 3.341 | CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[CH](N)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC#CCn1c2c(nc1N3CCCC(C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C |
InChI | InChI | 1.03 | InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1 |
InChIKey | InChI | 1.03 | LTXREWYXXSTFRX-QGZVFWFLSA-N |