種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F |
InChI | InChI | 1.03 | InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1 |
InChIKey | InChI | 1.03 | KUJKUYSIFHKKCZ-CMPLNLGQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25 |
SMILES | CACTVS | 3.385 | C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O |