種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)ccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1 |
SMILES | CACTVS | 3.341 | Cc1cc(CN[S](=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C\3/CCOC3=O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)NC=C3CCOC3=O |
InChI | InChI | 1.03 | InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+ |
InChIKey | InChI | 1.03 | VCOKUBHAJVTVNG-FMIVXFBMSA-N |