Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N |
SMILES | CACTVS | 3.341 | N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N |
InChI | InChI | 1.03 | InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1 |
InChIKey | InChI | 1.03 | GGCILSXUAHLDMF-CQSZACIVSA-N |