種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3 |
InChI | InChI | 1.03 | InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1 |
InChIKey | InChI | 1.03 | BEMGDWJRAZUSRP-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3 |
SMILES | CACTVS | 3.385 | ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F |