種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1 |
InChIKey | InChI | 1.03 | CXENUIKHQIZUDG-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4 |
SMILES | CACTVS | 3.385 | C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO |