種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(n1nc(cc1C)C)CCNc2ccc(cc2)S(=O)(=O)N |
InChI | InChI | 1.03 | InChI=1S/C14H18N4O3S/c1-10-9-11(2)18(17-10)14(19)7-8-16-12-3-5-13(6-4-12)22(15,20)21/h3-6,9,16H,7-8H2,1-2H3,(H2,15,20,21) |
InChIKey | InChI | 1.03 | SQGUOOCGLKRFBU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O |
SMILES | CACTVS | 3.385 | Cc1cc(C)n(n1)C(=O)CCNc2ccc(cc2)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(n(n1)C(=O)CCNc2ccc(cc2)S(=O)(=O)N)C |