種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | VBDWMIRCJMLUKR-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 2.0.4 | c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)O)N |