種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C2c1cccc(c1C(=O)N2c3ccc(C(=[N@H])N)cc3)C |
SMILES_CANONICAL | CACTVS | 3.352 | Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N |
SMILES | CACTVS | 3.352 | Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\c1ccc(cc1)N2C(=O)c3cccc(c3C2=O)C)/N |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C(=N)N |
InChI | InChI | 1.03 | InChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18) |
InChIKey | InChI | 1.03 | KDWKLFURLBISCV-UHFFFAOYSA-N |