種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N |
InChI | InChI | 1.03 | InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | TWSMBNBBXDQFQK-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 |
SMILES | CACTVS | 3.370 | COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC |