種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c15n(c(nn1)Sc4ccc2n(cc(n2)NC(=O)C3CC3)n4)cccc5 |
InChI | InChI | 1.03 | InChI=1S/C16H13N7OS/c24-15(10-4-5-10)18-11-9-23-12(17-11)6-7-14(21-23)25-16-20-19-13-3-1-2-8-22(13)16/h1-3,6-10H,4-5H2,(H,18,24) |
InChIKey | InChI | 1.03 | ALNWINGRKKGNMD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C5CC5 |
SMILES | CACTVS | 3.385 | O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C5CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccn2c(c1)nnc2Sc3ccc4nc(cn4n3)NC(=O)C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccn2c(c1)nnc2Sc3ccc4nc(cn4n3)NC(=O)C5CC5 |