| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | JNEKVVJVCJLOEF-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N |
