Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6 |
InChI | InChI | 1.03 | InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3 |
InChIKey | InChI | 1.03 | IZBBHSKSQLPYHT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1 |