Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C |
InChI | InChI | 1.03 | InChI=1S/C26H27N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-11,14,18H,7-8,12-13,15-16,27H2,1-2H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | MQXMHDINDWMFHK-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[C@@H](N)C6 |
SMILES | CACTVS | 3.385 | CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[CH](N)C6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C |