Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4 |
InChI | InChI | 1.03 | InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1 |
InChIKey | InChI | 1.03 | FKEZMHCTDJKGQH-SFTDATJTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N |
SMILES | CACTVS | 3.385 | O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl |