種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4 |
SMILES | CACTVS | 3.341 | Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F |
InChI | InChI | 1.03 | InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24) |
InChIKey | InChI | 1.03 | VSPFURGQAYMVAN-UHFFFAOYSA-N |