Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O |
InChI | InChI | 1.03 | InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | NNTYBKTXMKBRFA-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1 |
SMILES | CACTVS | 3.385 | Brc1cc(Br)c2OCC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1csc2c1NC(=CC2=O)NCCCNC3CCOc4c3cc(cc4Br)Br |