種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O |
InChI | InChI | 1.03 | InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23) |
InChIKey | InChI | 1.03 | ZTYRLXUTLYBVHH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3 |
SMILES | CACTVS | 3.385 | O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3 |