Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)c(C)c4)c3C2=O)cn1 |
InChI | InChI | 1.03 | InChI=1S/C33H31ClN10O3/c1-21-11-23(12-24(14-35)31(21)46)25-18-44(32-30(25)33(47)43(20-37-32)6-4-5-22-15-38-41(3)17-22)19-29(45)39-27-13-28(36-16-26(27)34)42-9-7-40(2)8-10-42/h11-13,15-18,20,46H,6-10,19H2,1-3H3,(H,36,39,45) |
InChIKey | InChI | 1.03 | CMQWRJRMCRNHCO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c(c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c(Cl)cn2 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2cc(NC(=O)Cn3cc(c4cc(C)c(O)c(c4)C#N)c5C(=O)N(CC#Cc6cnn(C)c6)C=Nc35)c(Cl)cn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCN(CC6)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C=N3)CC#Cc4cnn(c4)C)CC(=O)Nc5cc(ncc5Cl)N6CCN(CC6)C |