| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | AZCZVIWSFGSHOZ-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N |
