Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c5c(Nc2ncc1C(=O)N(C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5 |
InChI | InChI | 1.03 | InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | DQUHCAHRQQRKGR-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)c4n3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)[C@@H](C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)C(C(F)(F)F)O |