種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1 |
SMILES | CACTVS | 3.341 | Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24) |
InChIKey | InChI | 1.03 | NFNNMVVXXITVGD-UHFFFAOYSA-N |