種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(C(CC(c1nc(no1)Cc2c3c(oc2)cccc3)CC4CCCC4)=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H23N3O4/c24-19(22-25)11-14(9-13-5-1-2-6-13)20-21-18(23-27-20)10-15-12-26-17-8-4-3-7-16(15)17/h3-4,7-8,12-14,25H,1-2,5-6,9-11H2,(H,22,24)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | CCFPWVUEYLWVCR-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2 |
SMILES | CACTVS | 3.385 | ONC(=O)C[CH](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(co2)Cc3nc(on3)[C@H](CC4CCCC4)CC(=O)NO |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(co2)Cc3nc(on3)C(CC4CCCC4)CC(=O)NO |