種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c32c(c(CN1CCC(CC1)C(F)(F)F)c(nc2ccc(c3)C(c4cnc(C)n4C)(O)c5ccnc(c5)C(F)(F)F)OC)Cl |
InChI | InChI | 1.03 | InChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1 |
InChIKey | InChI | 1.03 | SXCAASBRTBWENF-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C |
SMILES | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncc(n1C)[C@](c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncc(n1C)C(c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O |