| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c5c3c4c(C(N(C=C4c1cc(CS(C)(=O)=O)ccc1N(CC2CC2)C3)C)=O)n5 |
| InChI | InChI | 1.03 | InChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-20(19(15)17)21(23)25/h5-8,11,13,22H,3-4,9-10,12H2,1-2H3 |
| InChIKey | InChI | 1.03 | AGRVPCMMHQFJTH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25 |
| SMILES | CACTVS | 3.385 | CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C |
