Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3cnc4cc(Br)ccc34)N5 |
InChI | InChI | 1.03 | InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1 |
InChIKey | InChI | 1.03 | OXVVLWOQGFZGEO-OALUTQOASA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3)c4c[nH]c5cc(Br)ccc45)c1 |
SMILES | CACTVS | 3.370 | Brc1ccc2c([nH]cc2[CH]3CNC(=O)[CH](N3)c4c[nH]c5cc(Br)ccc45)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc2c(cc1Br)[nH]cc2C3CNC(=O)C(N3)c4c[nH]c5c4ccc(c5)Br |