種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1C(=Cc2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C)=O)C |
InChI | InChI | 1.03 | InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | NEQYWYXGTJDAKR-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O |
SMILES | CACTVS | 3.385 | C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N |