種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1 |
SMILES | CACTVS | 3.352 | Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N |
SMILES | OpenEye OEToolkits | 1.7.0 | C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N |
InChI | InChI | 1.03 | InChI=1S/C20H15N5O2S/c1-22-19(27)17-9-12-3-2-11(8-16(12)28-17)14-10-13(4-5-15(14)26)24-18-6-7-23-20(21)25-18/h2-10,26H,1H2,(H3,21,23,24,25) |
InChIKey | InChI | 1.03 | KCQAKLMJFBAMFX-UHFFFAOYSA-N |