種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2 |
SMILES | CACTVS | 3.341 | CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C |
InChI | InChI | 1.03 | InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | LOBCDGHHHHGHFA-LBPRGKRZSA-N |