Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2 |
InChIKey | InChI | 1.03 | QBTUKQKTXYTWPD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 |
SMILES | CACTVS | 3.385 | N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 |