種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(F)cccc2)N3 |
InChI | InChI | 1.03 | InChI=1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | DGGLFHJMXJUSDG-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1[C@H](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F |
SMILES | CACTVS | 3.385 | Cc1ccccc1[CH](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccccc1[C@H](CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F |