種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5 |
SMILES_CANONICAL | CACTVS | 3.352 | Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 |
SMILES | CACTVS | 3.352 | Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5 |
InChI | InChI | 1.03 | InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2 |
InChIKey | InChI | 1.03 | TUVCWJQQGGETHL-UHFFFAOYSA-N |