種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N |
SMILES | CACTVS | 3.341 | COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C |
InChI | InChI | 1.03 | InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | XZXVRKHUCSXVBM-CQSZACIVSA-N |