種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3 |
InChI | InChI | 1.03 | InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26) |
InChIKey | InChI | 1.03 | FCSGFPSBYUHMIF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N |
SMILES | CACTVS | 3.385 | Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl |