種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1CN(c2c(F)c3CC(NCCC(C)C)CCc3cc2O)S(=O)(=O)N1 |
InChI | InChI | 1.03 | InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | DVFCRTGTEXUFIN-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1 |
SMILES | CACTVS | 3.385 | CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CCN[C@@H]1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCNC1CCc2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O |