種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3 |
SMILES | CACTVS | 3.341 | C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3 |
InChI | InChI | 1.03 | InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | MCBPNFWHHNJTGN-LLVKDONJSA-N |