Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OCC)CO\N=C(\c1ncccc1)C5(c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4)CC5 |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)CO\N=C(c1ccccn1)/C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3 |
SMILES | CACTVS | 3.341 | CCOC(=O)CON=C(c1ccccn1)C2(CC2)c3ccc4n(C)c(CNc5ccc(cc5)C(N)=N)nc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)/C(=N\OCC(=O)OCC)/c5ccccn5)\N |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)C(=NOCC(=O)OCC)c5ccccn5)N |
InChI | InChI | 1.03 | InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27- |
InChIKey | InChI | 1.03 | RNOYCNIZOAIUSV-LSWMGQQCSA-N |