種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3 |
SMILES | CACTVS | 3.341 | CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27) |
InChIKey | InChI | 1.03 | YQXCVAGCMNFUMQ-UHFFFAOYSA-N |