Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C |
InChI | InChI | 1.03 | InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30) |
InChIKey | InChI | 1.03 | WTKMCYZVMOTXKM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3 |
SMILES | CACTVS | 3.370 | CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C |