種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c3cc(c1nc(ncc1C)Nc2ccccc2)cn3)NC(c4ccccc4)CO |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc4 |
SMILES | CACTVS | 3.341 | Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc3)Nc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | PFHKAGAZRDERTK-OAQYLSRUSA-N |