種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N |
SMILES | CACTVS | 3.341 | Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26) |
InChIKey | InChI | 1.03 | SVMHTBVIPYVDIL-UHFFFAOYSA-N |