種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F |
SMILES | CACTVS | 3.370 | CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO |
InChI | InChI | 1.03 | InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | JXMBLTBPIRRCAZ-GFCCVEGCSA-N |