Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(C)COCCN1c6cc(C3(S(=O)(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6 |
InChI | InChI | 1.03 | InChI=1S/C23H26N4O3S/c1-15-14-30-12-11-27(15)21-13-20(23(8-9-23)31(28,29)16-5-6-16)25-22(26-21)18-3-2-4-19-17(18)7-10-24-19/h2-4,7,10,13,15-16,24H,5-6,8-9,11-12,14H2,1H3/t15-/m1/s1 |
InChIKey | InChI | 1.03 | NTJNSGIJAQGTSK-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6 |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6 |