種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c12nnc(c1c(ncn2)Nc3cc(ccc3OC)c4occc4)c5ccco5 |
InChI | InChI | 1.03 | InChI=1S/C20H15N5O3/c1-26-15-7-6-12(14-4-2-8-27-14)10-13(15)23-19-17-18(16-5-3-9-28-16)24-25-20(17)22-11-21-19/h2-11H,1H3,(H2,21,22,23,24,25) |
InChIKey | InChI | 1.03 | ZKGQOANFVSVQMS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5 |
SMILES | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5 |