種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)(O)c1ncc(nc1)N1CC2(CCCC(C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O |
InChI | InChI | 1.06 | InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1 |
InChIKey | InChI | 1.06 | URCMKDJBULWNAI-DQEYMECFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1cnc(cn1)N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O |
SMILES | CACTVS | 3.385 | CC(C)(O)c1cnc(cn1)N2C[C]3(CCC[C](C)(Cn4cnc5ccc(cc45)C#N)C3)OC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC2(C1)CN(C(=O)O2)c3cnc(cn3)C(C)(C)O)Cn4cnc5c4cc(cc5)C#N |