Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5 |
InChI | InChI | 1.03 | InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34) |
InChIKey | InChI | 1.03 | PNULACZBCYZZLG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1 |
SMILES | CACTVS | 3.370 | Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N |