Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N |
SMILES | CACTVS | 3.341 | Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl |
InChI | InChI | 1.03 | InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1 |
InChIKey | InChI | 1.03 | JVWHVGIRXILXMU-XMMPIXPASA-N |