種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC |
InChI | InChI | 1.03 | InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) |
InChIKey | InChI | 1.03 | NETXMUIMUZJUTB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3 |
SMILES | CACTVS | 3.370 | COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC |