種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C2N(c1ccc(OC)cc1)C(=O)C2Cc5cc(OCCc3nc(oc3C)c4ccccc4)ccc5 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O |
SMILES | CACTVS | 3.341 | COc1ccc(cc1)N2[CH]([CH](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)C[C@H]4[C@H](N(C4=O)c5ccc(cc5)OC)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)CC4C(N(C4=O)c5ccc(cc5)OC)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C30H28N2O6/c1-19-26(31-28(38-19)21-8-4-3-5-9-21)15-16-37-24-10-6-7-20(17-24)18-25-27(30(34)35)32(29(25)33)22-11-13-23(36-2)14-12-22/h3-14,17,25,27H,15-16,18H2,1-2H3,(H,34,35)/t25-,27-/m0/s1 |
InChIKey | InChI | 1.03 | DKIUFVFEAUCDLY-BDYUSTAISA-N |