Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C |
InChI | InChI | 1.03 | InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | KUGIFHQBIIHRIZ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CCN(CC4)[S](C)(=O)=O)cc1F |
SMILES | CACTVS | 3.370 | COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C)N4CCN(CC4)[S](C)(=O)=O)cc1F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(CC4)S(=O)(=O)C |