種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(cnc(n1)N)c5c2c(N(CC2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC4)n5 |
InChI | InChI | 1.03 | InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | MEWKDLGRKBRJAF-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CC[C@@](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5 |
SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CC[C](C)(C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(C1)C(=O)OC(C)(C)C)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5 |