種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C2N(C(=NC2(c1ccncc1)c4cccc(c3cccnc3)c4)N)C |
SMILES_CANONICAL | CACTVS | 3.352 | CN1C(=N[C@](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N |
SMILES | CACTVS | 3.352 | CN1C(=N[C](c2ccncc2)(c3cccc(c3)c4cccnc4)C1=O)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4 |
SMILES | OpenEye OEToolkits | 1.7.0 | CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cccnc4 |
InChI | InChI | 1.03 | InChI=1S/C20H17N5O/c1-25-18(26)20(24-19(25)21,16-7-10-22-11-8-16)17-6-2-4-14(12-17)15-5-3-9-23-13-15/h2-13H,1H3,(H2,21,24)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | AIKOTXHNUIYVMD-HXUWFJFHSA-N |