種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C15H15N3O3S.2ClH.Pd/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13;;;/h1-4,6-9H,5,10-11H2,(H,19,20,21);2*1H;/q;;;+4/p-2 |
InChIKey | InChI | 1.03 | DTXSGQZIKSCPLR-UHFFFAOYSA-L |
SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl |
SMILES | CACTVS | 3.385 | O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O |