種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3 |
InChI | InChI | 1.03 | InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1 |
InChIKey | InChI | 1.03 | MVWNPZYLNLATCH-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1 |
SMILES | CACTVS | 3.370 | COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br |