種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C3N(C(=[N@H])NC3(c2cc(c1cccnc1)ccc2)c4ccccc4)C |
InChI | InChI | 1.03 | InChI=1S/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | PNSQCPQDRVOKMA-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=N)N[C@](C1=O)(c2ccccc2)c3cccc(c3)c4cccnc4 |
SMILES | CACTVS | 3.370 | CN1C(=N)N[C](C1=O)(c2ccccc2)c3cccc(c3)c4cccnc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C/1\N[C@](C(=O)N1C)(c2ccccc2)c3cccc(c3)c4cccnc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=O)C(NC1=N)(c2ccccc2)c3cccc(c3)c4cccnc4 |