種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(nc(N1CC2(C(C1)C(=O)N(\C(=N)N2)C)c3c(F)cccc3F)nc(c4F)OC)C |
InChI | InChI | 1.03 | InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1 |
InChIKey | InChI | 1.03 | NAXGDHGFSCZYGN-OVWNDWIMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4c(F)cccc4F |
SMILES | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4c(F)cccc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4c(cccc4F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4c(cccc4F)F)C)OC)F |