Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2(CCCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(ccc4n5nnnc5)Cl)C(OCC)=O |
InChI | InChI | 1.03 | InChI=1S/C32H33ClN8O5/c1-3-46-31(43)26-7-5-4-6-25(38-30(42)13-8-21-16-22(33)9-12-29(21)41-19-35-39-40-41)28-17-20(14-15-34-28)24-11-10-23(18-27(24)37-26)36-32(44)45-2/h8-19,25-26,37H,3-7H2,1-2H3,(H,36,44)(H,38,42)/b13-8+/t25-,26+/m0/s1 |
InChIKey | InChI | 1.03 | SBASSQZHYOTWFU-RXPDHRDVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1 |
SMILES | CACTVS | 3.385 | CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)[C@H]1CCCC[C@@H](c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)C1CCCCC(c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl |