種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN1C=CN(Cc2cc(c3OCCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)C1=N |
InChI | InChI | 1.06 | InChI=1S/C30H31FN4O4/c1-19-11-22(31)5-6-25(19)26-14-21(18-35-8-7-33(2)30(35)32)15-27-28(26)39-10-9-34(29(27)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-8,11-16,32H,9-10,17-18H2,1-4H3/b32-30+ |
InChIKey | InChI | 1.06 | KLFBZLMEAVVEOS-NHQGMKOOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1 |
SMILES | CACTVS | 3.385 | COc1cc(CN2CCOc3c(cc(CN4C=CN(C)C4=N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)C(=O)N(CCO3)Cc4cc(cc(c4)OC)OC)c5ccc(cc5C)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1c2cc(cc3c2OCCN(C3=O)Cc4cc(cc(c4)OC)OC)CN5C=CN(C5=N)C)F |