種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5 |
InChI | InChI | 1.03 | InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1 |
InChIKey | InChI | 1.03 | KZNQXATUOHSRHR-HZPDHXFCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5 |