smile	binding.affinity
[H]OC(=O)C(=O)N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C(=O)OC([H])([H])[H])C(O[H])=C([H])C([H])=C1[H])C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])[H]	9000
[H]OC(=O)C(=O)N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C(=O)OC([H])([H])[H])C(O[H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])[H]	9300
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C(=O)OC([H])([H])[H])C(O[H])=C([H])C([H])=C1[H]	1970
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N1C(=S)S\C(=C(\[H])C2=C([H])C([H])=C(O2)C2=NC3=C([H])C([H])=C([H])C([H])=C3S2)C1=O	4759
[H]N([H])C1=C(C([H])=C(S1)C([H])([H])[H])C(=O)C1=C([H])C([H])=C([H])S1	5304.8865
[H]OC(=O)C([H])([H])OC1=C(OC([H])([H])C([H])([H])[H])C([H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])SC(=N2)N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C([H])=C1[H]	4756.0875
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])OC1=C(Br)C([H])=C(\C([H])=C(\C#N)C2=C([H])C(F)=C([H])C([H])=C2[H])C([H])=C1[H]	6286.5
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1\N([H])C(=O)N(C1=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	4471.755
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C([H])([H])C([H])([H])N2C(=S)S\C(=C(\[H])C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[H])C2=O)C([H])=C1[H]	3349
[H]OC(=O)C1=C([H])C(N([H])C(=O)C(\C#N)=C(/[H])C2=C([H])C([H])=C(OC([H])([H])C3=C([H])C([H])=C(Cl)C([H])=C3[H])C([H])=C2[H])=C([H])C([H])=C1[H]	6482
[H]OC(=O)C1=C(C2=C(S1)N=C(N([H])C2=O)C(\[H])=C(/[H])C1=C([H])C(=C(C([H])=C1[H])C([H])([H])[H])[N+]([O-])=O)C([H])([H])[H]	8648
[H]OC1=C([H])C([H])=C(N([H])C2=NC3=C([H])C([H])=C([H])C([H])=C3C(=N2)N([H])C([H])([H])[C@@]2([H])OC([H])([H])C([H])([H])C2([H])[H])C([H])=C1[H]	1640
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])SC(=N2)N([H])C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])=C1[H]	1240
[H]C1=C([H])C([H])=C(S1)S(=O)(=O)N(C(=O)C([H])([H])[H])C1=C([H])C2=C(OC(=O)S2)C([H])=C1[H]	5125.039
[H]N(C(=O)C([H])([H])SC1=NC(=NC2=C1C1=C(S2)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]	9900
[H]OC(=O)[C@@]1([H])N([H])C2=C(C([H])=C([H])C(=C2C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=C([H])C([H])([H])[C@@]12[H]	940
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])[C@@]1([H])C(=O)C([H])=C([H])[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	6690
[H]C1=C([H])C([H])=C(O1)C([H])([H])N1C2=NC3=C([H])C([H])=C([H])C([H])=C3N=C2C2=C1N=C(N(C2=O)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H]	1780
[H]N([H])C1=C(C(=O)C([H])([H])OC(=O)C2=C([H])C(=NC3=C([H])C([H])=C([H])C([H])=C23)C2=C([H])C([H])=C([H])O2)C(=O)N(C(=O)N1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	5810
[H]OC(=O)C1=C([H])C(N([H])C(=O)C(\C#N)=C(/[H])C2=C([H])C([H])=C(OC([H])([H])C3=C([H])C([H])=C(Br)C([H])=C3[H])C([H])=C2[H])=C([H])C([H])=C1[H]	2655
[H]OC(=O)C1=C([H])C(N([H])C(=O)C(\C#N)=C(/[H])C2=C([H])C([H])=C(OC([H])([H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])=C2[H])=C([H])C([H])=C1[H]	5395
[H]OC(=O)C1=C([H])C(N([H])C(=O)C(\C#N)=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])C3=C([H])C([H])=C(Cl)C([H])=C3[H])C([H])=C2[H])=C([H])C([H])=C1[H]	5685
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C(=S)S\C(=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])C3=C([H])C([H])=C(Cl)C([H])=C3[H])C([H])=C2[H])C1=O	3585
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C(\C([H])=C2/S\C(=N/C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])N(C2=O)C([H])([H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])=C1[H]	1240
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])SN=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[H]	7000
[H]OC(=O)C([H])([H])SC1=C([H])C(=C([H])N2C(=O)C3=C(SC(C(=O)OC([H])([H])C([H])([H])[H])=C3C([H])([H])[H])N=C12)C(=O)C1=C([H])C([H])=C([H])C([H])=C1O[H]	1240
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C([H])C([H])=C1\C([H])=N\N([H])C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])SC(=N1)N([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	3800
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])N1C(=O)C([H])([H])[C@@]([H])(S\C(=N\N=C(/[H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[H])N([H])[H])C1=O	8117
[H]OC(=O)C([H])([H])C([H])([H])N1C(=S)S\C(C1=O)=C1/C(=O)N(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	9952.5
[H]OC(=O)[C@@]1([H])N([H])C2=C(C([H])=C([H])C([H])=C2O[H])[C@@]2([H])C([H])=C([H])C([H])([H])[C@@]12[H]	7597
[H]C1=C([H])C([H])=C(S1)C(=O)C1=NO[N+]([O-])=C1C(=O)C1=C([H])C([H])=C([H])S1	1816.5
[H]C1=NN(C2=NC(=O)N(C(=O)C2=N1)C([H])([H])[H])C([H])([H])[H]	1295
[H]C([H])([H])N1N=C(N=C2C(=O)N(C(=O)N=C12)C([H])([H])[H])C([H])([H])[H]	1240
[H]OC(=O)C([H])([H])C([H])([H])SC1=C([H])C(=C([H])N2C(=O)C3=C(SC(C(=O)OC([H])([H])C([H])([H])[H])=C3C([H])([H])[H])N=C12)C(=O)C1=C(O[H])C([H])=C([H])C(OC([H])([H])[H])=C1[H]	4639.5
[H]C([H])([H])N1N=C(N=C2C(=O)N(C(=O)N=C12)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]	1691
[H]C([H])=C([H])C([H])([H])C1=C([H])C([H])=C([H])C2=C1OC(=O)C(=C2[H])C(=O)N([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=NN=C(S1)C([H])([H])C([H])([H])[H]	9004.5
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	3100
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4N=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	3220
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C4=C([H])C([H])=C([H])C([H])=C4C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	480
[H]OC1=C(C([H])=C2C(OC(=C2C2=C([H])N(N=N2)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C2=C3C([H])=C([H])C([H])=C([H])C3=C(Cl)C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C1[H])C(=O)OC([H])([H])[H]	4860
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C([H])=C([H])C4=C3C([H])=C([H])C([H])=C4[H])C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	5020
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	3425
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C([H])=C(Br)C4=C([H])C([H])=C([H])C([H])=C34)C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	270
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C([H])=C([H])C4=C([H])C([H])=C([H])C([H])=C34)C2=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	340
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C([H])=C(C4=C([H])C([H])=C([H])C([H])=C34)[N+]([O-])=O)C2=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	340
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C([H])C([H])=C(Cl)C4=C([H])C([H])=C([H])C([H])=C34)C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	380
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=NC4=C(S3)C([H])=C(OC([H])([H])[H])C([H])=C4[H])C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	520
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C(Cl)C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	560
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=NC4=C(S3)C([H])=C(F)C([H])=C4[H])C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	610
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C(C([H])=C3[H])[N+]([O-])=O)C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	640
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	650
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C(Br)C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	710
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	740
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	770
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	900
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	910
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	970
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4N=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	1110
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	1180
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	1350
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C(C([H])=C3[H])[N+]([O-])=O)C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	1490
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	1800
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	2010
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2210
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C(C([H])=C([H])C([H])=C3[H])[N+]([O-])=O)C2=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	2350
[H]OC(=O)C1=C(O[H])C([H])=C2OC(=C(C3=C([H])N(N=N3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C3=C4C([H])=C([H])C([H])=C([H])C4=C([H])C([H])=C3[H])C2=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2640
[H]OC(=O)C([H])([H])OC1=C(Cl)C([H])=C(\C([H])=C2/SC(=O)N(C2=O)C([H])([H])C(=O)N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C([H])=C1Cl	4020
[H]N(C1=NC(=O)\C(S1)=C(/[H])C1=C([H])C([H])=C(OC([H])([H])C(=O)OC([H])([H])[H])C([H])=C1[H])C1=C([H])C([H])=C(F)C([H])=C1[H]	3440
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=S)N(C1=O)C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O	711.5
[H]N(C(=O)C([H])([H])[H])[C@@]1([H])C(=O)N(C2=C1C([H])=C(Br)C([H])=C2[H])C([H])([H])[H]	2395
[H]OC(=O)C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C2/SC(=O)N(C2=O)C([H])([H])C(=O)N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C([H])=C1Cl	1156.5
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C(\C([H])=C2/SC3=NC(=C(C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(N3C2=O)C2=C([H])C([H])=C(SC([H])([H])[H])C([H])=C2[H])C([H])([H])[H])C([H])=C1[H]	5140
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C(\C([H])=C2/SC3=NC(=C(C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(N3C2=O)C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])([H])[H])C([H])=C1[H]	3915
[H]OC(=O)C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C2/SC(=NC2=O)N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])([H])[H])C([H])=C1Br	8520
[H]OC(=O)C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C2/SC(=O)N(C2=O)C([H])([H])C(=O)N([H])C2=C([H])C([H])=C([H])C(=C2[H])C([H])([H])[H])C([H])=C1Cl	4325
[H]N1C(SC([H])([H])C(=O)N2C3=C([H])C([H])=C([H])C([H])=C3C(=C2C([H])([H])[H])C([H])([H])[H])=NC2=C([H])C([H])=C([H])C([H])=C12	8327
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=NOC(=N1)C([H])([H])SC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	9730
[H]N(C1=NC([H])=NC2=C1N([H])C1=C2C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H]	9002
[H]OC1=C(N([H])C(=O)C2=C([H])C(=C([H])C([H])=C2[H])C(=O)N([H])C2=C(O[H])C([H])=C([H])C(=C2[H])[N+]([O-])=O)C([H])=C(C([H])=C1[H])[N+]([O-])=O	8759
[H]OC(=O)[C@]([H])(S[H])[C@]([H])(S[H])C(=O)O[H]	4480
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C([H])C([H])=C(SC([H])([H])[H])C([H])=C2[H])C([H])=C1[H])[N+]([O-])=O	2824
OC1=CC(=CC2=CC=C(NC3=CC=CC=C3)C=C12)S(O)(=O)=O	5090
[H]OC(=O)C1=C(O[H])C(=O)C([H])=C([H])C([H])=C1C([H])([H])C(=O)O[H]	8338
[H]OC(=O)C([H])([H])C([H])([H])N1C(=O)S\C(=C(\[H])C2=C([H])C([H])=C(O2)C2=C([H])C([H])=C(O[H])C(=C2[H])C(=O)OC([H])([H])[H])C1=O	4300
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)O[H]	5600
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)N([H])C1=C(C([H])=C(C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]	1000
[H]OC(=O)C([H])([H])N1C(=S)S\C(=C(\[H])C2=C([H])C([H])=C(S2)C2=C([H])C([H])=C(O[H])C(=C2[H])C(=O)OC([H])([H])[H])C1=O	4300
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(S1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)O[H]	2800
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(S1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C([H])([H])C(=O)O[H]	5900
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C([H])([H])C(=O)O[H]	5100
[H]OC(=O)C([H])([H])C([H])([H])N1C(=S)S\C(=C(/[H])C2=C([H])C([H])=C(O2)C2=NC3=C(S2)C([H])=C([H])C([H])=C3[H])C1=O	980
[H]OC(=O)C1=C([H])C([H])=C([H])C(C2=C([H])C([H])=C(O2)C(\[H])=C2/SC(=O)N(C2=O)C([H])([H])C(=O)N([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])=C1C([H])([H])[H]	3400
[H]OC(=O)[C@@]([H])(N1C(=S)S\C(=C(\[H])/C(/[H])=C(\[H])C2=C([H])C([H])=C([H])O2)C1=O)C([H])(C([H])([H])[H])C([H])([H])[H]	1900
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)N([H])C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H]	1900
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)N([H])C1=C(C([H])=C([H])C([H])=C1C([H])([H])[H])C([H])([H])[H]	4800
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(S1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)OC([H])([H])[H]	1800
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=O)N(C1=O)C([H])([H])C(=O)OC([H])([H])[H]	4800
[H]OC(=O)C([H])([H])C([H])([H])N1C(=O)S\C(=C(\[H])C2=C([H])C([H])=C(S2)C2=C([H])C([H])=C(O[H])C(=C2[H])C(=O)OC([H])([H])[H])C1=O	390
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(S1)C(\[H])=C1/SC(=S)N(C1=O)C([H])([H])C(=O)O[H]	5400
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1O[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=S)N(C1=O)C([H])([H])C(=O)O[H]	8700
[H]OC(=O)[C@@]([H])(N1C(=S)S\C(=C(\[H])/C(/[H])=C(\[H])C2=C([H])C([H])=C([H])O2)C1=O)C([H])([H])[H]	2500
[H]N1C(=O)C(=C([H])C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[H])[C@@]([H])(N(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=NN=NN1C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	5842.5
[H]N1C(=O)C(=C([H])C2=C([H])C([H])=C(C([H])=C12)C([H])([H])[H])[C@@]([H])(N(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=NN=NN1C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	7620
[H]N1C(=O)C(=C([H])C2=C([H])C([H])=C(C([H])=C12)C([H])([H])[H])[C@@]([H])(N1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NN=NN1C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	7860
[H]N1C(=O)C(=C([H])C2=C([H])C([H])=C(C(=C12)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NN=NN1C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	9130
[H]N1C(=O)C(=C([H])C2=C([H])C(=C([H])C(=C12)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NN=NN1C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	9720
[H]N1C(=O)C(=C([H])C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[H])[C@]([H])(N1C([H])([H])C([H])([H])C([H])([H])C2(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1=NN=NN1[C@@]1([H])OC([H])([H])C([H])([H])C1([H])[H]	7962.5
[H]N(C(=O)C([H])([H])SC1=NC2=C(C(=C(S2)C([H])([H])[H])C([H])([H])[H])C(=O)N1[H])C1=NC2=C(S1)C([H])=C(OC([H])([H])C([H])([H])[H])C([H])=C2[H]	8700
[H]N(C(=O)C([H])([H])SC1=NC2=C(C([H])=C1C#N)C(=C([H])C([H])=C2C([H])([H])[H])C([H])([H])[H])C1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]	8350
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N1N=C(C([H])=C1C(=O)OC([H])([H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	8420
[H]N(C(=O)C1=C([H])C([H])=C(O1)[N+]([O-])=O)C1=C([H])C2=C(OC(=N2)C2=C([H])C([H])=C([H])C([H])=C2F)C([H])=C1[H]	7640
O=C(NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1)C1=CC=C(\C=C\C(=O)C2=CC=C(C=C2)C#N)C=C1	8000
OC(=O)C1=CC2=C(OC(=C2CCC2=CC=C(OC3=CC=CC=C3)C=C2)C2=CC=CC=C2)C=C1O	2200
OC(=O)C1=CC2=C(OC(=C2CCC2=CC=C(OC(F)(F)F)C=C2)C2=CC=CC=C2)C=C1O	4100
OC(=O)C1=CC2=C(OC(=C2CCC2=CC=CC(=C2)C(F)(F)F)C2=CC=CC=C2)C=C1O	3500
OC(=O)C1=CC2=C(OC(=C2\C=C/C2=CC=C(OC(F)(F)F)C=C2)C2=CC=CC=C2)C=C1O	4300
OC(=O)C1=CC2=C(OC(=C2\C=C/C2=CC(F)=CC(F)=C2)C2=CC=CC=C2)C=C1O	3700
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=C(OC3=CC=CC=C3)C=C2)C2=CC=CC=C2)C=C1O	630
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=C(OC(F)(F)F)C=C2)C2=CC=CC=C2)C=C1O	2000
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=CC(=C2)C(F)(F)F)C2=CC=CC=C2)C=C1O	2000
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC(F)=CC(F)=C2)C2=CC=CC=C2)C=C1O	1300
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=C(F)C=C2F)C2=CC=CC=C2)C=C1O	3500
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=CC(Cl)=C2)C2=CC=CC=C2)C=C1O	990
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=CC(F)=C2)C2=CC=CC=C2)C=C1O	3900
OC(=O)C1=CC2=C(OC(=C2C#CC2=CC=CC=C2)C2=CC=CC=C2)C=C1O	4900