種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26) |
InChIKey | InChI | 1.03 | GSBZRCGZLMBSNY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C |
SMILES | CACTVS | 3.385 | Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O |