Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4 |
SMILES | CACTVS | 3.341 | O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCOCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1 |
InChIKey | InChI | 1.03 | NNOXYPYTWAQTTO-YTMVLYRLSA-N |