Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | AUCYBCJRRYAJGN-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5 |
SMILES | CACTVS | 3.385 | CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5 |