smile	binding.affinity
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	18.2
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	5.6
[H]C1=C([H])C(Cl)=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1Cl	353
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	9.5
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	1540
[H]N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2Cl	7770
[H]C1=C(F)C([H])=C(C([H])=C1F)C(=O)C(=O)C1=C([H])C(F)=C([H])C(F)=C1[H]	23.4
[H]C1=C([H])C([H])=C2C(=C1[H])C(=O)C(=O)C2([H])[H]	5470
[H]C1=C([H])C2=C([H])C([H])=C([H])C3=C2C(=C1[H])C(=O)C3=O	170
[H]C1=C([H])C(=C2C3=C1C(=O)C(=O)C3=C([H])C([H])=C2[N+]([O-])=O)[N+]([O-])=O	620
[H]N1C(=O)C(=O)C2=C1C([H])=C(Cl)C([H])=C2Cl	620
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	28
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C([H])([H])[H]	1840
[H]C1=C([H])C2=C3N(C(=O)C2=O)C([H])([H])C([H])([H])C([H])([H])C3=C1[H]	4130
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)C2=O	52
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C([H])C([H])=C(C([H])=C1C(=O)C2=O)[N+]([O-])=O	107
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	10
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C(=C(C([H])=C1[H])C([H])([H])[H])[N+]([O-])=O	7.9
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O	30.6
[H]C1=C([H])C(=C([H])C(=C1[H])[N+]([O-])=O)C(=O)C(=O)C1=C([H])C([H])=C([H])C(=C1[H])[N+]([O-])=O	397
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1[H]	1200
[H]OC1=C([H])C([H])=C(Br)C([H])=C1C(=O)C(=O)C1=C(O[H])C([H])=C([H])C(Br)=C1[H]	72.7
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(O[H])C([H])=C1O[H]	1730
FC1=C(F)C(F)=C(C(=O)C(=O)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(F)=C1F	380
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C([H])([H])Br	1580
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C([H])([H])I	740
[H]C1=C([H])C(=C([H])C([H])=C1C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O)[N+]([O-])=O	470
[H]C1=C(C(C(=O)C(=O)C2=C(C([H])=C(C([H])=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	4040
[H]C1([H])C([H])([H])C([H])([H])C([H])(C(=O)C(=O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	76.4
[H]N1C(=O)C(=O)C2=C1C([H])=C(Br)C(=C2[H])C([H])([H])[H]	7410
[H]O[C@]([H])(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2220
[H]C1=C([H])C(=C([H])C([H])=C1F)C(=O)C(=O)C1=C([H])C([H])=C(F)C([H])=C1[H]	168.5
[H]C1=C([H])C(=C([H])C([H])=C1Cl)C(=O)C(=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	106
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C(=O)C2=O)=C1[H]	2400
ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O	57.4
[H]N1C(=O)C(=O)C2=C1C(Cl)=C([H])C([H])=C2[H]	9550
[H]N1C(=O)C(=O)C2=C1C(Cl)=C([H])C(Cl)=C2[H]	4080
[H]N1C(=O)C(=O)C2=C1C(Cl)=C([H])C([H])=C2Cl	650
[H]C1=C([H])C(=C([H])C([H])=C1Cl)C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	22.8
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	33.3
[H]C1=C([H])C(=C([H])C([H])=C1C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]	60.4
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C(=C(C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]	4.1
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	10.3
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	70.2
[H]C1=C([H])C(OC([H])([H])[H])=C([H])C(=C1[H])C(=O)C(=O)C1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1[H]	139
[H]C1=C([H])C([H])=C(C(=O)C(=O)C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C(Cl)=C1[H]	8.9
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])Br	21.3
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C(C([H])=C(C([H])=C1[H])[N+]([O-])=O)[N+]([O-])=O	209
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	950
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	870
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	32
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	1080
[H]N(C1=C(C([H])=C(C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	2880
[H]N(C(=O)C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	5510
[H]C1=C(F)C(F)=C(F)C([H])=C1C(=O)C(=O)C1=C([H])C(F)=C(F)C(F)=C1[H]	309.5
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	71.5
[H]N1C(=O)C(=O)C2=C1C([H])=C([H])C(OC(F)(F)F)=C2[H]	7940
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(=O)N2C([H])([H])C1=C([H])C(Cl)=C(Cl)C([H])=C1[H]	67
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	410
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	610
[H]N(C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	2690
[H]N(C1=C([H])C([H])=C2C([H])=C([H])C([H])=C([H])C2=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	110
[H]N(C1=C([H])C([H])=C(Cl)C([H])=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	200
[H]N(C1=C([H])C([H])=C([H])C([H])=C1Br)C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	47
[H]N(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C([H])=C2[H]	170
[H]C1=C(C([H])=C(C(=O)C1=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	1350
ClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl	875
[H]N1C(=O)C(=O)C2=C1C([H])=C([H])C(Cl)=C2Cl	2560
[H]C([H])=C(C([H])([H])[H])C([H])([H])N1C(=O)C(=O)C2=C1C([H])=C([H])C(Br)=C2[H]	280
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])C([H])([H])[H])C([H])=C1[H]	1420
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[S@@+]([O-])C([H])([H])C(=O)C(F)(F)F	9.2
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])C(=O)C(F)(F)F	7.15
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C(F)(F)F	28
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])C(=O)C(F)(F)F	23.5
CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F	3.39
CCCCCC[Se]CC(=O)C(F)(F)F	100
CCCCCC[Se](=O)CC(C)=O	2041.74
CCCCCC[Se](=O)CC(=O)C(F)(F)F	0.178
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])C(=O)C(F)(F)F	46.77
[H]O[C@@]([H])(C(=O)C1=C([H])C([H])=C([H])S1)C1=C([H])C([H])=C([H])S1	5610
[H]C1=C([H])C([H])=C(S1)C(=O)C(=O)C1=C([H])C([H])=C([H])S1	1040
[H]C1=C(Br)SC(=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(Br)S1	237
[H]C1=C(Br)C([H])=C(S1)C(=O)C(=O)C1=C([H])C(Br)=C([H])S1	573
[H]C1=C([H])C2=C([H])C([H])=C(C([H])=C2C([H])=C1[H])C(=O)C(=O)C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])=C1[H]	85
[H]C1=NC(=C([H])C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=N1	152
[H]C1=C([H])C([H])=C(O1)C(=O)C(=O)C1=C([H])C([H])=C([H])O1	8000
[H]C1=C([H])C(=C([H])S1)C(=O)C(=O)C1=C([H])SC([H])=C1[H]	6540
[H]C1=C([H])C(=C(C([H])=C1C(F)(F)F)C(=O)C(=O)C1=C(C([H])=C([H])C(=C1[H])C(F)(F)F)C(F)(F)F)C(F)(F)F	2370
[H]C1=C([H])C(F)=C(C([H])=C1F)C(=O)C(=O)C1=C([H])C(F)=C([H])C([H])=C1F	61.4
[H]C1=C(F)C(F)=C(C([H])=C1F)C(=O)C(=O)C1=C([H])C(F)=C([H])C(F)=C1F	31.9
[H]O[C@@]([H])(C(=O)C1=C(F)C([H])=C([H])C(F)=C1[H])C1=C([H])C(F)=C([H])C([H])=C1F	55.2
[H]O[C@@]([H])(C(=O)C1=C(F)C([H])=C(F)C([H])=C1[H])C1=C([H])C([H])=C(F)C([H])=C1F	390
[H]C1=C([H])C(=C([H])C(=C1C(=O)C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	2840
[H]O[C@@]([H])(C(=O)C1=C([H])C(F)=C([H])C(F)=C1[H])C1=C([H])C(F)=C([H])C(F)=C1[H]	71
[H]O[C@@]([H])(C(=O)C1=C(F)C(F)=C([H])C(F)=C1[H])C1=C([H])C(F)=C([H])C(F)=C1F	99.5
[H]C1=C([H])C(F)=C(C(=O)C(=O)C2=C(F)C([H])=C([H])C([H])=C2F)C(F)=C1[H]	830
[H]C1=C(C([H])=C(C([H])=C1C(F)(F)F)C(F)(F)F)C(=O)C(=O)C1=C([H])C(=C([H])C(=C1[H])C(F)(F)F)C(F)(F)F	550
[H]O[C@@]([H])(C(=O)C1=C(F)C([H])=C([H])C([H])=C1F)C1=C(F)C([H])=C([H])C([H])=C1F	120
[H]C1=C([H])C(C(=O)C(=O)C2=C([H])C([H])=C(F)C([H])=C2F)=C(F)C([H])=C1F	270
[H]C1=C([H])C(F)=C(C([H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1F	55.9
[H]C1=C([H])C(F)=C(F)C(=C1[H])C(=O)C(=O)C1=C(F)C(F)=C([H])C([H])=C1[H]	4.98
[H]C1=C([H])C(=C([H])C(F)=C1F)C(=O)C(=O)C1=C([H])C([H])=C(F)C(F)=C1[H]	150
[H]O[C@@]([H])(C(=O)C1=C(F)C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1F	250
[H]O[C@@]([H])(C(=O)C1=C(F)C(F)=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C(F)=C1F	260
[H]C1=C([H])C(=C([H])C(=C1[H])C(F)(F)F)C(=O)C(=O)C1=C([H])C([H])=C([H])C(=C1[H])C(F)(F)F	250
[H]O[C@@]([H])(C(=O)C1=C([H])C(F)=C(F)C([H])=C1[H])C1=C([H])C([H])=C(F)C(F)=C1[H]	150
[H]C1=C([H])C(F)=C(C(=O)C(=O)C2=C(F)C(F)=C([H])C(F)=C2[H])C(F)=C1F	40.7
[H]O[C@@]([H])(C(=O)C1=C([H])C(F)=C(F)C(F)=C1[H])C1=C([H])C(F)=C(F)C(F)=C1[H]	1040
[H]C1=C([H])C(=C([H])C([H])=C1C(=O)C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C(F)(F)F)C(F)(F)F	180
[H]C1=C([H])C(C(=O)C(=O)C2=C([H])C([H])=C(F)C(F)=C2F)=C(F)C(F)=C1F	13.6
[H]O[C@@]([H])(C(=O)C1=C([H])C([H])=C(C([H])=C1[H])C(F)(F)F)C1=C([H])C([H])=C(C([H])=C1[H])C(F)(F)F	400
[H]O[C@@]([H])(C(=O)C1=C(F)C(F)=C(F)C([H])=C1[H])C1=C([H])C([H])=C(F)C(F)=C1F	25.7
[H]O[C@@]([H])(C(=O)C1=C([H])C(F)=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C(F)=C1[H]	640
[H]C1=C([H])C(F)=C([H])C(=C1[H])C(=O)C(=O)C1=C([H])C(F)=C([H])C([H])=C1[H]	25.9
[H]O[C@@]([H])(C(=O)C1=C([H])C(=C([H])C([H])=C1[H])C(F)(F)F)C1=C([H])C([H])=C([H])C(=C1[H])C(F)(F)F	220
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[C@]1([H])C([H])([H])O[C@]2([H])[C@@]([H])(OC(=O)N([H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])O[C@]12[H]	3420
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C([H])([H])C([H])([H])[H]	2215
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])[H]	448
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	73
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	46
[H]C([H])([H])C([H])([H])C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])[H]	4670
[H]C1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(Br)C(=O)C(=O)[C@@]([H])(Br)C1=C([H])C([H])=C([H])C([H])=C1[H]	334
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)C(=O)[C@]([H])(Br)C1=C([H])C([H])=C([H])C([H])=C1[H]	267
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])C(=O)C(F)(F)F	6.92
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[S@@+]([O-])C([H])([H])C(=O)C(F)(F)F	309.03
[H]C1=C([H])C2=C(C3=C1C1=C(C(=O)C3=O)[C@@]([H])(C([H])([H])[H])C([H])([H])O1)C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]	215.5
[H]C1=C([H])C2=C(C3=C1C([H])=C(C(=O)C3=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]	62
C[C@H]1COC2=C1C(=O)C(=O)C1=C3C=CC=C(C)C3=CC=C21	974
[H]C1=C(C2=C(O1)C1=C([H])C([H])=C3C(C([H])=C([H])C([H])=C3C([H])([H])[H])=C1C(=O)C2=O)C([H])([H])[H]	7980
[H]C1=C(C2=C(O1)C1=C(C(=O)C2=O)C2=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]	1259.5