種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc2c(c(Cl)c1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c2c(c(c(c1F)N3CCC(C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4 |
InChI | InChI | 1.03 | InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m1/s1 |
InChIKey | InChI | 1.03 | QGPKADBNRMWEQR-MRVPVSSYSA-N |