smile	binding.affinity
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(O2)[C@@]2([H])N(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	110
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(S2)[C@@]2([H])N(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	16.1
[H]N([H])C1=NC2=C(S1)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]21[H]	2800
[H]C1=NC2=C(C([H])=C1[H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]21[H]	3250
[H]N1C2=C(C([H])=C([H])C([H])=N2)C2=C1[C@@]1([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	540
[H]C1=C([H])C2=C(S1)[C@@]1([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1100
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])C2=C1[C@@]1([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	38
[H]N1C([H])([H])C([H])([H])N(C2=NC(Cl)=C([H])N3C([H])=C([H])N=C23)C([H])([H])C1([H])[H]	250
[H]N(C1=C([H])C2=C(OC3(C([H])([H])C2=O)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=N2)C([H])([H])C3([H])[H])C([H])=C1[H])S(=O)(=O)C([H])([H])[H]	500
[H]N(C1=C([H])C([H])=C2OC3(C([H])([H])C(=O)C2=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O)C([H])([H])C3([H])[H])S(=O)(=O)C([H])([H])[H]	900
[H]N(C1=C([H])C([H])=C2OC3(C([H])([H])C(=O)C2=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C1=C([H])C([H])=C(C#N)C([H])=C1[H])C([H])([H])C3([H])[H])S(=O)(=O)C([H])([H])[H]	1000
[H]N(C1=C([H])C2=C(OC3(C([H])([H])C2=O)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C4=NON=C4C([H])=C2[H])C([H])([H])C3([H])[H])C([H])=C1[H])S(=O)(=O)C([H])([H])[H]	1500
[H]N(C1=C([H])C([H])=C2OC3(C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C4=C([H])C5=NON=C5C([H])=C4[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2=C1[H])S(=O)(=O)C([H])([H])[H]	3000
[H]N(C1=C([H])C([H])=C2OC3(C([H])([H])C(=O)C2=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C3([H])[H])S(=O)(=O)C([H])([H])[H]	100
[H]O[C@@]1([H])C2=C([H])C(N([H])S(=O)(=O)C([H])([H])[H])=C([H])C([H])=C2O[C@]2(C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C3=C([H])C4=NON=C4C([H])=C3[H])C([H])([H])C2([H])[H])C1([H])[H]	2300
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2Br)C([H])([H])C1([H])[H]	1480
[H]N1C([H])([H])C([H])([H])N(C2=NC(Cl)=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	375
[H]OC([H])([H])C([H])([H])S(=O)(=O)N(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C3=C(OC4=C([H])C([H])=C([H])C([H])=C34)[C@]2([H])C1([H])[H]	210
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=N2)C([H])([H])C1([H])[H]	2400
[H]N1C([H])([H])C([H])=C(C2=NC([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	4000
[H]C1=C([H])C(=C(F)C([H])=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	7700
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N3C([H])([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]3([H])C([H])([H])[C@]2([H])[C@@]1([H])C(=O)OC([H])([H])[H]	220
[H]C1=C([H])C([H])=C(C([H])=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	4800
[H]C1=NC(=C([H])C([H])=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	2500
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[C@]1([H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H]	43
[H]C1=C([H])C([H])=C([H])C(=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	2500
[H]C1=C([H])C([H])=C(F)C(=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	3300
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C(Cl)C([H])=C2Cl)C([H])([H])C1([H])[H]	800
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	160
[H]N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=NC([H])=C2Cl)C([H])([H])C1([H])[H]	6800
[H]C1=C([H])C([H])=C(Cl)C(=N1)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	215
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2C#N)C([H])([H])C1([H])[H]	2000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C1=O)C([H])([H])O2	7000
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)N(C2=O)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H]	4000
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)N(C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H]	5000
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H]	3000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=O)C([H])([H])O2	5000
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2Cl)C([H])([H])C1([H])[H]	1800
[H]C1=NC(N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])=C(F)C([H])=C1[H]	490
[H]N1C(=NC([H])([H])C1([H])[H])[C@]1([H])OC2=C([H])C([H])=C([H])C([H])=C2OC1([H])[H]	500
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2F)C([H])([H])C1([H])[H]	2500
[H]C1=C([H])C([H])=C(Cl)C(=N1)N1C([H])([H])C([H])([H])N(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	700
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2[N+]([O-])=O)C([H])([H])C1([H])[H]	3800
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C(=C2Cl)C([H])([H])[H])C([H])([H])C1([H])[H]	4300
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2C(F)(F)F)C([H])([H])C1([H])[H]	2850
[H]C1=C([H])C(OC([H])([H])[H])=C2C(OC([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H])=C1[H]	3500
[H]C1=C([H])C(OC([H])([H])[H])=C2C(OC([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C2([H])[H])=C1[H]	5000
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=O)C([H])([H])O2	7000
[H]N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	3000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C1([H])[H])C([H])([H])O2	5000
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C([H])C([H])=C2I)C([H])([H])C1([H])[H]	1600
[H]N1C([H])([H])C([H])([H])N(C2=NC([H])=C(Cl)C([H])=C2[H])C([H])([H])C1([H])[H]	900
[H]C1=C([H])C([H])=C(Br)C(=N1)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	160
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C2C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O3)=C1[H]	2000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])ON1C(=O)C([H])([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=O)C([H])([H])O2	9000
[H]C1=NC(=NC([H])=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N2C(=O)C3=C(C([H])=C([H])C([H])=C3[H])S2(=O)=O)C([H])([H])C1([H])[H]	1200
[H]C1=C([H])C2=C(C([H])=C1[H])S(=O)(=O)N(C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H]	1000
[H]N(C(=O)C1=C([H])C([H])=C(F)C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H]	2000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])O2	6000
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=O)C([H])([H])O2	8000
[H]N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1([H])[H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	3000
[H]C1=NC2=C(OC(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])C([H])([H])OC3=C(C(OC([H])([H])[H])=C([H])C([H])=C3[H])C2([H])[H])C([H])=C1[H]	3000
[H]C1=C([H])C([H])=C(C(=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]	2500
[H]C1=C([H])C([H])=C(Cl)C(=N1)C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	2260
[H]N([H])C1=NC(=NC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C12)N1C([H])([H])C([H])([H])N(C(=O)C2=C([H])C([H])=C([H])O2)C([H])([H])C1([H])[H]	0.37
[H]N(C([H])([H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])[C@]1([H])OC2=C([H])C([H])=C([H])C([H])=C2OC1([H])[H]	0.6
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C1([H])[H]	12
[H]N([H])C1=C([H])C(=NC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C12)N1C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C([H])([H])C1([H])[H]	0.03
[H]N(C1=C(C(=O)N(C(=O)N1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=C2OC([H])([H])[H])C([H])([H])C1([H])[H]	4.4
[H]N([H])C1=C2C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=NC(=N1)N1C([H])([H])C([H])([H])N(C(=O)[C@@]2([H])OC([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	26
[H]N([H])C1=NC(=NC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C12)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])OC([H])([H])C([H])([H])C1([H])[H]	23
[H]N(C([H])([H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])[C@]1([H])OC2=C([H])C([H])=C([H])C([H])=C2O[C@@]1([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	0.91
[H]N(C1=C([H])C(=O)N(C(=O)N1C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C(=C2[H])C([H])([H])[H])C([H])([H])C1([H])[H]	2.02
[H]C1=C([H])C2=C(C([H])=C1[H])[C@]([H])(N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C(=O)C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H]	18
[H]N([H])C1=C2C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=NC(=N1)N1C([H])([H])C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@]1([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H]	950
[H]N([H])C1=C2C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C2=NC(=N1)N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])OC2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]	17
[H]C1=C([H])C(=C([H])C2=C1N(C(=O)S2)C([H])([H])[H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C(F)C([H])=C2[H])C([H])([H])C1([H])[H]	30
[H]OC1=NC2=C([H])C([H])=C(C([H])=C2S1)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C(=C2[H])C(F)(F)F)C([H])([H])C1([H])[H]	90
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C3=C([H])C4=C(C([H])=C3[H])N(C(=O)S4)C([H])([H])[H])C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	6
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C3=C(C([H])=C2[H])N(C(=O)S3)C([H])([H])[H])C([H])([H])C1([H])[H]	100
[H]C1=C([H])C(=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C3=C(C([H])=C2[H])N(C(=O)C([H])([H])O3)C([H])([H])[H])C([H])([H])C1([H])[H])C(F)(F)F	85
[H]OC1=NC2=C([H])C([H])=C(C([H])=C2S1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C(=C2[H])C(F)(F)F)C([H])([H])C1([H])[H]	45
[H]OC1(C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C(=O)C2=C([H])C([H])=C(F)C([H])=C2[H])C([H])([H])C1([H])[H]	20
[H]OC1=NC2=C([H])C([H])=C(C([H])=C2S1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=C2OC([H])([H])[H])C([H])([H])C1([H])[H]	0.82
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3=C([H])C4=C(C([H])=C3[H])N(C(=O)C([H])([H])O4)C([H])([H])[H])C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	20
[H]C1=C([H])C(=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C3=C(C([H])=C2[H])N(C(=O)S3)C([H])([H])[H])C([H])([H])C1([H])[H])C(F)(F)F	400
[H]OC1=NC2=C([H])C([H])=C(C([H])=C2S1)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=C2OC([H])([H])[H])C([H])([H])C1([H])[H]	0.6
[H]OC1=NC2=C([H])C([H])=C(C([H])=C2S1)C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])C([H])=C([H])C([H])=C2OC([H])([H])[H])C([H])([H])C1([H])[H]	1
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C3=C([H])C4=C(C([H])=C3[H])N(C(=O)S4)C([H])([H])[H])C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	10
[H]C1=C([H])C(=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C3=C(C([H])=C2[H])N(C(=O)S3)C([H])([H])[H])C([H])([H])C1([H])[H])C(F)(F)F	200
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C(=NC2=C1C([H])=C([H])C(Cl)=C2[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	160
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3=C([H])C4=C(C([H])=C3[H])N(C(=O)S4)C([H])([H])[H])C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	30
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C3=C([H])C4=C(C([H])=C3[H])N(C(=O)C([H])([H])O4)C([H])([H])[H])C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	0.5
[H]C1=C([H])C(=C([H])C(=C1[H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C3=C(C([H])=C2[H])N(C(=O)C([H])([H])O3)C([H])([H])[H])C([H])([H])C1([H])[H])C(F)(F)F	30
[H]N1C2=C(C([H])=C([H])S2)C(=O)N(C1=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	0.181
[H]C1=C([H])C([H])=C(N2C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N3C(=O)C([H])([H])C4(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C3=O)C([H])([H])C2([H])[H])C(OC([H])([H])[H])=C1[H]	43
[H]N1C2=C(C(=C([H])S2)C2=C([H])C([H])=C([H])C(=C2[H])C([H])([H])[H])C(=O)N(C1=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	0.348
[H]N1C2=C(C(=C(S2)C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)N(C1=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	0.377
[H]N1C2=C(C(=C([H])S2)C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)N(C1=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	0.274
[H]C1=C(C2=C(S1)N(C(=O)N(C2=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	0.436
[H]N1C2=C(C([H])=C(S2)C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)N(C1=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	0.248
[H]N1C2=C(C(=C([H])S2)C2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)N(C1=O)C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	1.25
[H]N1C(=NC([H])([H])C1([H])[H])[C@@]1([H])OC2=C([H])C([H])=C([H])C([H])=C2N(C([H])([H])[H])C1([H])[H]	1100
[H]N([H])C1=C([H])C([H])=C(C([H])=C1[H])C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(C2=C([H])C([H])=C([H])C3=C2C([H])=C([H])N3[H])C([H])([H])C1([H])[H]	9.5
[H]N(C(=O)C1=NC([H])=C([H])N=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C2=C([H])SC3=C2C([H])=C([H])C(F)=C3[H])C([H])([H])C1([H])[H]	1.4
[H]C1=C([H])N(C([H])=N1)C([H])([H])[C@@]1(OC([H])([H])[C@]([H])(O1)C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H])C1=C(Cl)C([H])=C(Cl)C([H])=C1[H]	300
[H]OC1=NC(=NC(N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C3=C([H])C([H])=C([H])C([H])=C3OC([H])([H])[H])C([H])([H])C2([H])[H])=C1[H])N([H])C1=C(Cl)C([H])=C([H])C([H])=C1Cl	3.6
[H]C1=C([H])N2C([H])=C([H])C3=C([H])C([H])=C(Br)C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	19
[H]C1=C([H])N2C([H])=C([H])C3=C([H])C([H])=C(C#N)C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	30
[H]C1=C([H])N2C([H])=C([H])C3=C([H])C([H])=C([H])C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	29
[H]C1=C([H])N2C([H])=C([H])C3=C([H])C([H])=C(Cl)C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	20
[H]C1=C([H])N2C(=C1[H])C(C1=C([H])C(C#N)=C([H])C([H])=C1C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	140
[H]C1=C([H])N2C(=C1[H])C(C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	130
[H]C1=C([H])N2C(=C1[H])C(C1=C([H])C(Cl)=C([H])C([H])=C1C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	80
[H]OC(=O)C1=C([H])C([H])=C2C([H])=C([H])N3C([H])=C([H])C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	1200
[H]C1=C([H])N2C(=C1[H])C(C1=C([H])C(Br)=C([H])C([H])=C1C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	44
[H]C1=C([H])N2C(=C1[H])C(C1=C([H])C(SC(F)(F)F)=C([H])C([H])=C1C([H])([H])C2([H])[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	36
[H]C1=C([H])N2C([H])=C([H])C3=C([H])C([H])=C(SC(F)(F)F)C([H])=C3C(C2=C1[H])=C1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	13
[H]N([H])C1=C(Cl)C([H])=C(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(OC([H])([H])[H])=C1[H]	6309.57
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])[C@]([H])(N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C1=C([H])C(Cl)=C([H])C([H])=C1S2	0.66
[H]N1C(=O)N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C3=C([H])N(C4=C([H])C([H])=C(C([H])=C34)C3=NN(C([H])=N3)C([H])([H])[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.8
[H]C1=C(C2=C([H])C(=C([H])C([H])=C2N1C1=C([H])C([H])=C(F)C([H])=C1[H])C1=NC([H])=C([H])C([H])=N1)C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C#N)C([H])([H])C1([H])[H]	3.9
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])[H]	6250
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])N([H])[H]	9730
[H]OC1=C(C([H])=C(C(=C1C([H])([H])[H])C([H])([H])C1=NC([H])([H])C([H])([H])N1[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	114
[H]OC1=C([H])C([H])=C([H])C(=C1[H])N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=NC([H])([H])C([H])([H])N1[H]	11.05
[H]N(C([H])([H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])[C@]1([H])OC2=C([H])C([H])=C([H])C([H])=C2O[C@]1([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	0.68
[H]N1C(=O)N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C3=C([H])N(C4=C([H])C([H])=C(Cl)C([H])=C34)C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.37
[H]N1C(=O)N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C3=C([H])N(C4=C([H])C([H])=C(C([H])=C34)C3=NN(N=N3)C([H])([H])[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.23
[H]N1C(=O)N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C3=C([H])N(C4=C([H])C([H])=C(C([H])=C34)C3=C([H])N(N=N3)C([H])([H])[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	3
NCC1=CC=C2N(C=C(C3CCN(CCN4CCNC4=O)CC3)C2=C1)C1=CC=C(F)C=C1	0.18
CC(=O)NCC1=CC=C2N(C=C(C3CCN(CCN4CCNC4=O)CC3)C2=C1)C1=CC=C(F)C=C1	0.68
CN1N=NC(CC2=CC=C3N(C=C(C4CCN(CCN5CCNC5=O)CC4)C3=C2)C2=CC=C(F)C=C2)=N1	0.66
CN1CCC(CC1)C1=CN(C2=CC=C(C=C12)C1=CN=CN=C1)C1=CC=C(F)C=C1	0.52
CN1C=C(C=N1)C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.24
CN1C=NC(=N1)C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.086
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=C(C)S1)C=CC=C2	0.52
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=CC=N1)C=CC=C2	0.24
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=CN=C1)C=CC=C2	0.19
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=NC=C1)C=CC=C2	1.5
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CN=CN=C1)C=CC=C2	0.2
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=CC=C1)C=CC=C2	0.725
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=CC=C1C)C=CC=C2	1
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=CC=C(C)C=C1)C=CC=C2	1.1
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C1=C(C)C=C(C)C=C1C)C=CC=C2	2
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(C=C3)C#N)C=CC=C2	0.096
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(CN)C=C3)C=CC=C2	0.082
CN1CCN(CC1)C1CC2=C(SC3=C1C=C(CNC(C)=O)C=C3)C=CC=C2	0.34
CC(C)C(=O)NCC1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.295
CN1N=NC(=N1)C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.17
CN1N=NN=C1C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.067
CN1N=CC=C1C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.41
CN1C=CC(=N1)C1=CC2=C(SC3=C(CC2N2CCN(C)CC2)C=CC=C3)C=C1	0.26
[H]N1C(=O)N(C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C3=C([H])N(C4=C([H])C([H])=C(C([H])=C34)C3=NN(C([H])=C3[H])C([H])([H])[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.49
[H]N1C(=O)N(C(=O)C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(C2=C([H])N(C3=C([H])C([H])=C(C([H])=C23)C2=NN(C([H])=N2)C([H])([H])[H])C2=C([H])C([H])=C(F)C([H])=C2[H])C([H])([H])C1([H])[H]	1.3
[H]C1=C(C2=C([H])C(=C([H])C([H])=C2N1C1=C([H])C([H])=C(F)C([H])=C1[H])C1=NC([H])=C([H])C([H])=N1)C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N2C(=O)OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.56
[H]C1=NC(=NN1C([H])([H])[H])C1=C([H])C([H])=C2N(C([H])=C(C2=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[C@@]2([H])C(=O)N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C(F)C([H])=C1[H]	2.2
[H]C1=NC(=NN1C([H])([H])[H])C1=C([H])C([H])=C2N(C([H])=C(C2=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C#N)C([H])([H])C1([H])[H])C1=C([H])C([H])=C(F)C([H])=C1[H]	0.99
[H]C1=C(F)C(=C([H])C(F)=C1F)N1C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(N2C(=O)C([H])([H])C3(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C2=O)C([H])([H])[H])C([H])([H])C1([H])[H]	5900
[H]N([H])C1=NC(=NC2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C12)N1C([H])([H])C([H])([H])N(C(=O)C2=C([H])C([H])=C([H])O2)[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H]	5.1
[H]C1=NC(=NN1C([H])([H])[H])C1=C([H])C([H])=C2N(C([H])=C(C2=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N2C(=O)OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C(F)C([H])=C1[H]	0.62
[H]C1=C(C2=C([H])C(=C([H])C([H])=C2N1C1=C([H])C([H])=C(F)C([H])=C1[H])C1=NN(N=N1)C([H])([H])[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N2C(=O)OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	0.35
CN1C=CC(=N1)C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=C(F)C=C1	0.54
CN1C=NC(=N1)C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=C(F)C=C1	0.16
CN1N=NC(=N1)C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=C(F)C=C1	0.28
CN1CCC(CC1)C1=CN(C2=C1C=C(C=C2)C1=CN=CN=C1)C1=CC=NC=C1	19
CN1CCC(CC1)C1=CN(C2=C1C=C(C=C2)C1=CC=CN=C1)C1=CC=NC=C1	22
CN1CCC(CC1)C1=CN(C2=C1C=C(C=C2)C1=CC=CN=C1)C1=CC=C(F)C=C1	2.3
CN1CCC(CC1)C1=CN(C2=C1C=C(C=C2)C1=CC=NC=C1)C1=CC=NC=C1	24
CN1CCC(CC1)C1=CN(C2=C1C=C(C=C2)C1=CC=NC=C1)C1=CC=C(F)C=C1	10
CN1C=C(C=N1)C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=NC=C1	38
CN1C=C(C=N1)C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=C(F)C=C1	2.7
CN1N=CC=C1C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=NC=C1	19
CN1N=CC=C1C1=CC2=C(C=C1)N(C=C2C1CCN(C)CC1)C1=CC=C(F)C=C1	0.32