種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(c2c(nc1)oc(c2c3ccc(OC)cc3)c4ccc(OC)cc4)NCCO |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4 |
SMILES | CACTVS | 3.341 | COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2c3c(ncnc3oc2c4ccc(cc4)OC)NCCO |
InChI | InChI | 1.03 | InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25) |
InChIKey | InChI | 1.03 | ARBUGBBNEFAECO-UHFFFAOYSA-N |