種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O |
InChI | InChI | 1.03 | InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1 |
InChIKey | InChI | 1.03 | PXLJMGCNGCDJTO-CMPLNLGQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1 |
SMILES | CACTVS | 3.385 | CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N |