種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N |
InChI | InChI | 1.03 | InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | SRBJWIBAMIKCMV-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N |
SMILES | CACTVS | 3.385 | C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N |