種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5 |
InChI | InChI | 1.03 | InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | MRXBCEQZNKUUIP-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15 |
SMILES | CACTVS | 3.385 | NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5 |