Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5 |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 |
SMILES | CACTVS | 3.370 | O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5 |
InChI | InChI | 1.03 | InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1 |
InChIKey | InChI | 1.03 | FEOIBPWKGPFSTB-NDEPHWFRSA-N |