種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4 |
SMILES | CACTVS | 3.341 | O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4 |
InChI | InChI | 1.03 | InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1 |
InChIKey | InChI | 1.03 | VUWFJUJWAWMRQN-HXUWFJFHSA-N |