種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(NCc1cccc(c1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5)C |
SMILES_CANONICAL | CACTVS | 3.352 | C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2 |
SMILES | CACTVS | 3.352 | C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl |
SMILES | OpenEye OEToolkits | 1.6.1 | CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc4ccc(cc4)N5CCOCC5)Cl |
InChI | InChI | 1.03 | InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29) |
InChIKey | InChI | 1.03 | BHSRVQWRAVCUOG-UHFFFAOYSA-N |