種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc5sc(c1onc(c1)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N |
SMILES | CACTVS | 3.341 | CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl |
InChI | InChI | 1.03 | InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34) |
InChIKey | InChI | 1.03 | MCLVKEPZVPUETD-UHFFFAOYSA-N |