種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3nc(C(Nc2ccc(NC(=S)NC(C)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)cc2)=O)cs3 |
InChI | InChI | 1.03 | InChI=1S/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | NKTPIWMJHDVAPY-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc2ccc(cc2)NC(=O)c3cscn3 |