種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3ccc4c(c3)ncc4 |
SMILES_CANONICAL | CACTVS | 3.370 | CC(=N\NC(N)=N)/c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3 |
SMILES | CACTVS | 3.370 | CC(=NNC(N)=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3 |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(=NNC(=N)N)c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3 |
InChI | InChI | 1.03 | InChI=1S/C20H19N7O/c1-11(26-27-20(21)22)13-3-5-16-14(8-13)9-18(25-16)19(28)24-15-4-2-12-6-7-23-17(12)10-15/h2-10,23,25H,1H3,(H,24,28)(H4,21,22,27)/b26-11+ |
InChIKey | InChI | 1.03 | STGJVWUQAFPAMH-KBKYJPHKSA-N |