種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c3cc(c1nc(ncc1C)c2ccccc2)cn3)NC(c4ccccc4)CO |
InChI | InChI | 1.03 | InChI=1S/C24H22N4O2/c1-16-13-26-23(18-10-6-3-7-11-18)28-22(16)19-12-20(25-14-19)24(30)27-21(15-29)17-8-4-2-5-9-17/h2-14,21,25,29H,15H2,1H3,(H,27,30)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | FNNBPGRLZUMRCC-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4 |
SMILES | CACTVS | 3.370 | Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[CH](CO)c3ccccc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc3)c4ccccc4 |