種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5 |
InChI | InChI | 1.03 | InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1 |
InChIKey | InChI | 1.03 | SCGCBAAYLFTIJU-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C |