smile	binding.affinity
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	1700
[H]N(C([H])([H])C([H])([H])OC([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	5100
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)C([H])([H])C([H])([H])C(F)(F)F	1300
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)C([H])([H])C([H])([H])C([H])([H])[H]	2400
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])C1([H])[H])S(=O)(=O)C(Cl)(Cl)Cl	6300
[H]N([H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	150
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N([H])[H]	52
[H]N(C1=C([H])C([H])=C(Cl)C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	270
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	63
[H]N(C([H])([H])C(F)(F)F)S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	130
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N([H])C([H])([H])C(F)(F)F	23
[H]N(C([H])([H])C([H])([H])C(F)(F)F)S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	220
[H]N(C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	3700
[H]N(C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	1400
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)C([H])([H])C(F)(F)F	1400
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)C([H])([H])[H]	1100
[H]N1C([H])([H])C2=C(Cl)C(Cl)=C([H])C([H])=C2C([H])([H])C1([H])[H]	6.55
[H]N1C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])([H])C1([H])[H]	5800
[H]N([H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])C([H])([H])C2([H])[H]	280
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])C1([H])[H])S(=O)(=O)C([H])([H])[H]	790
[H]C([H])=C([H])C([H])([H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])C([H])([H])C2([H])[H]	9000
[H]N1C([H])([H])C2=C(Cl)C(Cl)=C([H])C(Cl)=C2C([H])([H])C1([H])[H]	179.5
[H]N1C([H])([H])C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2C([H])([H])C1([H])[H]	126
[H]N1C([H])([H])C2=C([H])C(Cl)=C([H])C([H])=C2C([H])([H])C1([H])[H]	114.5
[H]N([H])C([H])([H])C1=C(Cl)C(Cl)=C([H])C([H])=C1[H]	600
[H]N1C([H])([H])C2=C(Cl)C([H])=C([H])C([H])=C2C([H])([H])C1([H])[H]	115
[H]N1C([H])([H])C2=C(Cl)C(Cl)=C(Cl)C([H])=C2C([H])([H])C1([H])[H]	60
[H]N([H])C([H])([H])C1=C([H])C([H])=C([H])C(Cl)=C1[H]	9000
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C2([H])[H]	2000
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N1C([H])([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3C([H])([H])C1([H])[H])C2([H])[H]	80
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3C([H])([H])C1([H])[H])C2([H])[H]	300
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3C([H])([H])C1([H])[H])C2([H])[H]	100
[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C2=C(Cl)C(Cl)=C([H])C([H])=C2C([H])([H])C1([H])[H]	2000
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3C([H])([H])C1([H])[H])C2([H])[H]	1000
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3C([H])([H])C1([H])[H])C2([H])[H]	2000
[H]C1=C(Cl)C(Cl)=C2C(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C2([H])[H]	5000
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N1C([H])([H])C2=C(Cl)C(Cl)=C([H])C([H])=C2C([H])([H])C1([H])[H]	7000
[H]N1C([H])([H])C2=C([H])C(I)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F	365
[H]N1C([H])([H])C2=C([H])C(C#N)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F	2600
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F	1200
[H]N1C([H])([H])C2=C([H])C(N=[N+]=[N-])=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])([H])F	3500
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)C([H])([H])[H]	2000
[H]N(C1=C([H])C([H])=C(Br)C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	1000
[H]OC([H])([H])[C@@]1([H])N([H])C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C1([H])[H]	156
[H]N([H])[C@]([H])(C1=C(Cl)C(Cl)=C([H])C([H])=C1[H])C([H])([H])[H]	810
[H]N1C([H])([H])C2=C(Cl)C(Cl)=C([H])C([H])=C2C([H])([H])C([H])([H])C1([H])[H]	280
[H]N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C([H])([H])F)C2([H])[H]	5900
[H]N(C1=C([H])C([H])=C(F)C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C([H])([H])F)C2([H])[H]	1300
[H]N(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C([H])([H])F)C2([H])[H]	560
[H]N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	2600
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])([H])F)S(=O)(=O)N1C([H])([H])C([H])([H])SC([H])([H])C1([H])[H]	1200
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	4600
[H]N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C([H])([H])F)C2([H])[H]	3400
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O)S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C([H])([H])F)C2([H])[H]	7700
[H]N(C([H])([H])C([H])([H])C([H])([H])C(F)(F)F)S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C([H])([H])F)C2([H])[H]	9200
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N1C([H])([H])C([H])([H])SC([H])([H])C1([H])[H]	230
[H]N([H])[C@@]1([H])[C@]2([H])C3=C([H])C([H])=C(C([H])=C3[C@@]1([H])C([H])([H])C2([H])[H])C(F)(F)F	4400
[H]N1C([H])([H])C2=C([H])C(I)=C([H])C([H])=C2C([H])([H])C1([H])[H]	66.5
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])C1([H])[H])[N+]([O-])=O	1240
[H]O[C@@]([H])(C1=C([H])C(=C([H])C([H])=C1[H])C(F)(F)F)C([H])([H])N([H])[H]	2400
[H]N1C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])F	820
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C(C([H])=C([H])C(=C2[H])S(=O)(=O)N([H])C([H])([H])C([H])([H])C(F)(F)F)C1([H])[H]	28
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N([H])C([H])([H])C([H])([H])[H]	170
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])S(=O)(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H]	190
[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])[N+]([O-])=O	32
[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C1([H])[H]	1700
[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])[N+]([O-])=O	510
[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(=C([H])C([H])=C2C1([H])[H])[N+]([O-])=O	1400
[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C1([H])[H]	350
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@@]1([H])C(F)(F)F)[N+]([O-])=O	2300
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@@]1([H])C(F)(F)F)C(F)(F)F	980
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([O-])=O	2545
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])[H]	17
[H]N1C([H])([H])C2=C([H])C(Cl)=C([H])C([H])=C2C([H])([H])[C@]1([H])C(F)(F)F	990
[H]N1C([H])([H])C2=C([H])C(I)=C([H])C([H])=C2C([H])([H])[C@]1([H])C(F)(F)F	1900
[H]N([H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C2([H])[H])C(F)(F)F	8000
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])[C@]1([H])C(F)(F)F	3200
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H]	2440
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])([H])[H])[N+]([O-])=O	72
[H]N(C([H])([H])C(F)(F)F)S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C2([H])[H])C(F)(F)F	9400
[H]N1C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])(F)F	3400
[H]N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C2([H])[H])C([H])(F)F	5600
[H]N(C1=C([H])C([H])=C(Cl)C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C2([H])[H])C([H])(F)F	900
[H]N([H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C2([H])[H])C([H])(F)F	680
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C2([H])[H])C([H])(F)F	2100
[H]N1C([H])([H])C2=C([H])C(I)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])(F)F	200
[H]N(C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@@]([H])(C2([H])[H])C([H])(F)F	3200
[H]N1C([H])([H])C2=C([H])C(C#N)=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])(F)F	3100
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])(F)F)C(F)(F)F	67
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@]1([H])C([H])(F)F)[N+]([O-])=O	170
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])(F)F	94
[H]N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])[C@]([H])(C2([H])[H])C([H])(F)F	5300
[H]N1C([H])([H])C2=C([H])C(=C([H])C([H])=C2C([H])([H])[C@@]1([H])C([H])(F)F)S(=O)(=O)C([H])([H])[H]	6000
[H]N1C([H])([H])C2=C3C([H])=C([H])C([H])=C(C#N)C3=C([H])C([H])=C2C([H])([H])C1([H])[H]	2300
[H]N1C([H])([H])C2=C([H])C(Br)=C([H])C([H])=C2C([H])([H])C1([H])[H]	56
[H]N1C([H])([H])C2=C3C([H])=C([H])C([H])=C(OC([H])([H])[H])C3=C([H])C([H])=C2C([H])([H])C1([H])[H]	2100
[H]N1C([H])([H])C2=C3C([H])=C([H])C([H])=C(C3=C([H])C([H])=C2C([H])([H])C1([H])[H])[N+]([O-])=O	900
[H]OC1=C([H])C([H])=C([H])C2=C3C(=C([H])C([H])=C12)C([H])([H])C([H])([H])N([H])C3([H])[H]	910
[H]N1C([H])([H])C2=C3C([H])=C([H])C([H])=C(Br)C3=C([H])C([H])=C2C([H])([H])C1([H])[H]	220
[H]N1C([H])([H])C2=C([H])C(C#N)=C([H])C([H])=C2C([H])([H])C1([H])[H]	1500
[H]N(C1=C([H])C([H])=C(Cl)C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C2C(=C1[H])C([H])([H])N([H])C([H])([H])C2([H])[H]	210
[H]N1C([H])([H])C2=C(SC(=C2[H])[N+]([O-])=O)C([H])([H])[C@]1([H])C([H])([H])[H]	5040
[H]N1C([H])([H])[C@@]2([H])C([H])=C([H])S[C@@]2([H])C([H])([H])[C@]1([H])C([H])([H])[H]	5800
[H]N1C([H])([H])C([H])([H])[C@@]2([H])SC(Br)=C([H])[C@@]2([H])C1([H])[H]	1200
[H]N1C([H])([H])C2=C(SC(Br)=C2[H])C([H])([H])[C@@]1([H])C([H])([H])[H]	730
[H]N1C([H])([H])C([H])([H])[C@]2([H])SC(=C([H])[C@]2([H])C1([H])[H])[N+]([O-])=O	2600
[H]N1C([H])([H])C2=C([H])C(N=C=S)=C([H])C([H])=C2C([H])([H])C1([H])[H]	45
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])[S@+](C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([O-])=O)[C@@]1([H])O[H])N1C([H])=NC2=C(N=C([H])N=C12)N([H])[H]	4800