種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1Nc4c(OC1)ccc(\C(=N\n2cnnc2S)Cc3ccccc3)c4 |
InChI | InChI | 1.03 | InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+ |
InChIKey | InChI | 1.03 | VWKIYKOULJUXRZ-HYARGMPZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3 |
SMILES | CACTVS | 3.370 | Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)Nc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c(c3)NC(=O)CO4 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(=Nn2cnnc2S)c3ccc4c(c3)NC(=O)CO4 |