種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc4nc(N3CC2C(=O)N(\C(=N)NC2(c1c(cc(cc1)F)F)C3)C)nc(c4F)OC |
InChI | InChI | 1.03 | InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 |
InChIKey | InChI | 1.03 | FNMJFZYRSQTKIH-HXPMCKFVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4ccc(F)cc4F |
SMILES | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4ccc(F)cc4F |
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)c4ccc(cc4F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(cc4F)F)C)OC)F |