種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | JUCHDTFOJXKPLJ-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2 |
SMILES | CACTVS | 3.385 | OC(=O)[C]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CN(C[C@]1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2 |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CN(CC1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2 |