Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCCCNC(C)CC(=O)c1ccc2c(c1)ccc(OC)c2 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2cc(ccc2c1)C(=O)C[C@H](C)NCCCC[C@H](N)C(O)=O |
SMILES | CACTVS | 3.370 | COc1ccc2cc(ccc2c1)C(=O)C[CH](C)NCCCC[CH](N)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](CC(=O)c1ccc2cc(ccc2c1)OC)NCCCC[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(CC(=O)c1ccc2cc(ccc2c1)OC)NCCCCC(C(=O)O)N |
InChI | InChI | 1.03 | InChI=1S/C21H28N2O4/c1-14(23-10-4-3-5-19(22)21(25)26)11-20(24)17-7-6-16-13-18(27-2)9-8-15(16)12-17/h6-9,12-14,19,23H,3-5,10-11,22H2,1-2H3,(H,25,26)/t14-,19-/m0/s1 |
InChIKey | InChI | 1.03 | ITVGWHAQSRRMIM-LIRRHRJNSA-N |