種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C |
SMILES | CACTVS | 3.370 | COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O |
InChI | InChI | 1.03 | InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) |
InChIKey | InChI | 1.03 | VOASEWXFCTZRDF-UHFFFAOYSA-N |