Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)Br |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br |
InChI | InChI | 1.03 | InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | QGUBYQXILROAQX-LBPRGKRZSA-N |