種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1 |
InChIKey | InChI | 1.03 | LLXISKGBWFTGEI-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F |
SMILES | CACTVS | 3.385 | CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C(=O)N1[C@](SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(C(=O)N1C(SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC |