種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C |
SMILES_CANONICAL | CACTVS | 3.341 | COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O |
SMILES | CACTVS | 3.341 | COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | IAKHMKGGTNLKSZ-INIZCTEOSA-N |