種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25) |
InChIKey | InChI | 1.03 | MAOQHBNJMHYTOS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3 |
SMILES | CACTVS | 3.385 | CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl |