Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1 |
InChIKey | InChI | 1.06 | CGZXQBNAWSMHFF-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl |
SMILES | CACTVS | 3.385 | C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c4c3nc(c(c4)Br)C=O)CCN5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c4c3nc(c(c4)Br)C=O)CCN5CCOCC5 |