種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5 |
InChI | InChI | 1.03 | InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | AGTYRXOJPORGGM-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[CH](C5)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F |