種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1ccc2[NH]c(nc2c1)c1ccccc1)c1c(Cl)cnn1C |
InChI | InChI | 1.03 | InChI=1S/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23) |
InChIKey | InChI | 1.03 | JRYUEVSLSDUBAD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4 |
SMILES | CACTVS | 3.385 | Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4 |