Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C |
SMILES | CACTVS | 3.341 | Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br |
InChI | InChI | 1.03 | InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24) |
InChIKey | InChI | 1.03 | MEFJFXHHHNDHEN-UHFFFAOYSA-N |