Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C3C(=C\c1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56 |
SMILES | CACTVS | 3.341 | N[CH](COc1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6ccc[nH]6)/C(=O)N5)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N |
InChI | InChI | 1.03 | InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1 |
InChIKey | InChI | 1.03 | DQMKXCKXZQEVJU-VHLXNKDGSA-N |