種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4ccccc4)cc5 |
InChI | InChI | 1.03 | InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33) |
InChIKey | InChI | 1.03 | PTCVSDDJAQNAKH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5 |
SMILES | CACTVS | 3.370 | OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3)Cc5ccncc5)C(=O)O |