Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1 |
InChIKey | InChI | 1.03 | JSBGVKZBZYECPF-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc2n([C@@H](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
SMILES | CACTVS | 3.385 | CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc2c(c1)nc(n2[C@@H](CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc2c(c1)nc(n2C(CNC(=O)OCc3ccccc3)c4ccc(c(c4)OC)OC)c5ccc(c(c5)O)Br |