種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1cccn1 |
InChI | InChI | 1.06 | InChI=1S/C17H15ClN4O/c1-12(13-4-2-5-14(18)10-13)17(23)21-15-11-19-8-6-16(15)22-9-3-7-20-22/h2-12H,1H3,(H,21,23)/t12-/m1/s1 |
InChIKey | InChI | 1.06 | LMUJWKIRCRWFKF-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3 |
SMILES | CACTVS | 3.385 | C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |