Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2Nc1ccccc1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5 |
InChI | InChI | 1.03 | InChI=1S/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1 |
InChIKey | InChI | 1.03 | OPUJSFZMYKHRTH-LLGFUMIMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Brc1ccc2SCC[C@H](OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45)c2c1 |
SMILES | CACTVS | 3.370 | Brc1ccc2SCC[CH](OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5ccccc45)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]4CCSc5c4cc(cc5)Br)C(=O)N2 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCSc5c4cc(cc5)Br)C(=O)N2 |