種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO |
InChI | InChI | 1.03 | InChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1 |
InChIKey | InChI | 1.03 | WTTODOLGMIMGNK-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1 |
SMILES | CACTVS | 3.370 | C[CH]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F |