種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4cc(ccc4)O |
InChI | InChI | 1.03 | InChI=1S/C20H18N4O2S/c1-13(14-7-6-10-16(25)11-14)27-20-22-18-17(12-21-23(18)2)19(26)24(20)15-8-4-3-5-9-15/h3-13,25H,1-2H3/t13-/m1/s1 |
InChIKey | InChI | 1.03 | RTSMRTUJWIBZAN-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4 |
SMILES | CACTVS | 3.385 | C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4 |