種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C32H30F3N5O3S/c1-19(2)31(27(17-36)29(37)43-30-28(31)20(3)38-39-30)24-14-23(15-25(16-24)32(33,34)35)22-10-12-26(13-11-22)44(41,42)40(4)18-21-8-6-5-7-9-21/h5-16,19H,18,37H2,1-4H3,(H,38,39)/t31-/m0/s1 |
InChIKey | InChI | 1.03 | DBROLDANENNIQJ-HKBQPEDESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N |
SMILES | CACTVS | 3.385 | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N |