種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5 |
InChI | InChI | 1.03 | InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1 |
InChIKey | InChI | 1.03 | RECVUKARQVUVBY-XMMPIXPASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5 |
SMILES | CACTVS | 3.385 | COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5 |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1F)c2cccc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5 |