Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4CCN(Cc3ccc(B(O)O)cc3)CC4 |
InChI | InChI | 1.03 | InChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12- |
InChIKey | InChI | 1.03 | CKUAZJLGUCZSNN-UNOMPAQXSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl)c4)cc1 |
SMILES | CACTVS | 3.370 | OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/S3)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O |