種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O |
InChI | InChI | 1.03 | InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26) |
InChIKey | InChI | 1.03 | XRENRYGQQDHQAY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5 |
SMILES | CACTVS | 3.385 | O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5 |