種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3 |
InChI | InChI | 1.03 | InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | NHMPMHHRMRFBHQ-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 |
SMILES | CACTVS | 3.385 | CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl |