種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n4cn(c1c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(O)(C)C)nc4C |
InChI | InChI | 1.03 | InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | HXMZXPQNCNEBPD-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O |
SMILES | CACTVS | 3.385 | Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[CH](c4ccc(OC(F)(F)F)cc4)C(C)(C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cn2c(c(cn2)C(=O)N[C@@H](c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cn2c(c(cn2)C(=O)NC(c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C |