種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)Cc1nn(nc1Cc4cc(OCCc2nc(oc2C)c3ccccc3)ccc4)c5ccccc5 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5 |
SMILES | CACTVS | 3.341 | Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C29H26N4O4/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23/h2-14,17H,15-16,18-19H2,1H3,(H,34,35) |
InChIKey | InChI | 1.03 | QIGYDDWEDSMCSH-UHFFFAOYSA-N |