種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC)cc1 |
InChI | InChI | 1.06 | InChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3 |
InChIKey | InChI | 1.06 | RMLYDSUPMGBCJP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34 |
SMILES | CACTVS | 3.385 | CNc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3 |