smile	binding.affinity
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1[Se]C2=C([H])C([H])=C([H])C([H])=C2C1=O	1485
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N=C=S	3645
[H]N(OC1=C(C([H])=C(C([H])=C1[H])[N+]([O-])=O)[N+]([O-])=O)C(=O)C1=C([H])C([H])=C([H])S1	1655
[H]N(C(=S)N([H])C1=C(Cl)C([H])=C([H])C([H])=C1[H])C(=O)C1=C([H])C(=S([H])C1([H])[H])[N+]([O-])=O	4775
[H]N(N([H])C(=O)[C@]1([H])SC([H])([H])C([H])([H])N1C(=O)C([H])([H])[H])C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]	3710
[H]C1=C([H])C2=C3N(C(=O)C4=C(OC(=O)C([H])=C4OC(=O)C4=C([H])C([H])=C(F)C([H])=C4[H])C3=C1[H])C([H])([H])C2([H])[H]	800
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C(OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])=C([H])C2=O	1765
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1C(=O)C([H])=C(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C12	890
[H]C1=C([H])C(=C([H])C(=C1[H])C(=O)OC1=C(Cl)C(=O)C([H])([H])C([H])([H])C1([H])[H])C(F)(F)F	3020
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C(=O)N([H])\N=C(/[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]	9395
[H]OC1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[C@]([H])(N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])C(F)(F)F	1485
[H]C1=C([H])C([H])=C(S1)C(=O)OC1=NC(=C([H])C(=C1C#N)C([H])([H])[H])C([H])([H])[H]	2105
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC1=C([H])C(=O)N2C3=C(C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C2([H])[H]	1735
[H]C1=C([H])C(=C([H])C([H])=C1Cl)C(=O)OC1=C([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]	2305
[H]OC1=C(C(Cl)=C(Cl)C([H])=C1Cl)C([H])([H])C1=C(O[H])C(Cl)=C([H])C(Cl)=C1Cl	5775
[H]OC1=C([H])C([H])=C2C([H])=C(C#N)C(=O)OC2=C1[H]	2900
[H]OC1=C([H])C([H])=C2C([H])=C(C(=S)N([H])[H])C(=O)OC2=C1[H]	550
[H]OC1=C([H])C2=C(C([H])=C1[H])C([H])=C(C(=O)OC([H])([H])C([H])([H])[H])C(=O)O2	7400
[H]OC1=C([H])C([H])=C(\C([H])=N\[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])N([H])C3=C2C([H])=C([H])C([H])=C3[H])C([H])=C1[H]	1650
[H]OC(=O)[C@@]1([H])N([H])C2=C(C([H])=C(Br)C([H])=C2[H])[C@@]2([H])C([H])=C([H])C([H])([H])[C@@]12[H]	3400
[H]OC(=O)C([H])([H])C(C1=C([H])C([H])=C(Cl)C([H])=C1[H])(C1=C([H])C([H])=C(Cl)C([H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	8100
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])SC1=C([H])C([H])=NC([H])=C1[H]	400
[H]OC(=O)[C@]1([H])C2=C(C([H])=C(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C3=C([H])C([H])=C([H])C([H])=C23)[C@]([H])(C2=C([H])C([H])=C([H])S2)C1([H])[H]	8000
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@]([H])(C([H])([H])C(=O)OC2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C1([H])[H]	8500
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@]([H])(C([H])([H])C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	825
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]	4000
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@@]([H])(C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	9000
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C1([H])[H]	6500
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@]([H])(C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]	3000
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H]	5000
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@]([H])(C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	8500
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@@]([H])(C([H])([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	1500
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@]([H])(C([H])([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	750
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NO[C@@]([H])(C([H])([H])C(=O)OC2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H]	2500
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]	5500
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NOC([H])([H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H]	7000
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1Cl	220
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C(=O)OC([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1[H]	8000
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1F	130
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1[H]	480
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1Br	330
[H]OC1=C([H])C([H])=C(\C([H])=N\N([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H]	2600
[H]OC1=C([H])C2=C(C([H])=C1[H])C(=O)C(=C([H])O2)C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]	38
[H]OC1=C([H])C2=C(C([H])=C1[H])C([H])=C(C(=O)O2)C1=C([H])C([H])=C([H])C([H])=C1[H]	470
[H]OC1=C([H])C2=C(C([H])=C1[H])C([H])=C(C1=NN3C([H])=C([H])C([H])=C([H])C3=C1[H])C(=O)O2	500
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N1C(=O)OC2=C1C([H])=C(C([H])=C2[H])C([H])([H])[H]	500
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@@]([H])(C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	550
[H]OC1=C([H])C2=C(C([H])=C1[H])C([H])=C(C(=O)OC([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O2	1600
[H]OC1=C([H])C2=C(C([H])=C1[H])C([H])=C(C1=C([H])SC(=N1)C([H])([H])[H])C(=O)O2	2100
[H]C1=C(OC2=C([H])C([H])=C([H])C([H])=C12)C(=O)N1C2=C(C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]	3500
[H]C1=C([H])C(F)=C([H])C2=C1C(=O)N(S2)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	4200
[H]C1=NC(=C([H])C(I)=N1)C1=C([H])C([H])=C([H])C([H])=C1[H]	4500
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=NC3=C(O[H])C([H])=C([H])C([H])=C3C([H])=C2[H])C([H])=C1[H]	8000
[H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)[C@@]2([H])O[C@@]22[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]	6200
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@@]([H])(C([H])([H])C([H])([H])N2C(=O)C3=C(C([H])=C([H])C([H])=C3[H])C2=O)C1([H])[H]	800
[H]OC1=C([H])C([H])=C(C([H])=C1F)C1=NO[C@]([H])(C([H])([H])C([H])([H])C([H])([H])N2C(=O)C3=C(C([H])=C([H])C([H])=C3[H])C2=O)C1([H])[H]	4500
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C([H])C([H])=C([H])C([H])=C2C1=O	38
COC1=C(C=CC=C1)C(=O)N1N=NC2=C1C=CC=C2	9550
[O-][N+](=O)C1=C(SC2=NNC(=S)S2)C=CC(=C1)S(=O)(=O)C(F)(F)F	9500
ClC1=CC=C(C=C1)C(=O)NOC(=O)C1=C(Br)C=CC=C1	3500
[H]C1=C([H])C([H])=C2N=C(OC2=C1[H])SC(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	115
S=C(NC1=NN=CS1)NC1=CC=CC=C1	360
O=C(OC1=CC=C(N=N1)C1=CC=CC=C1)C1=CC=CS1	50
ClC1=CC=CC=C1NC(=S)NC1=NC=CC=C1	1025
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N(N=N1)C([H])([H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1[H]	750
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N(N=N1)C([H])([H])C1=C([H])C(=C([H])C([H])=C1[H])C(=O)OC([H])([H])[H]	2500
COC1=CC(CN2C(=O)OC3=CC=C(C)C=C23)=CC=C1	2900
CC1=CC=C2OC(=O)N(CC3=CC=CC(O)=C3)C2=C1	10
CC1=CC=C2N(CC3=CC=CC=C3)C(=O)OC2=C1	3400
CC1=CC=C2N(CC3=CC=CC(O)=C3)C(=O)OC2=C1	7.5
CCC1=CC=C2OC(=O)N(CC3=CC=CC(O)=C3)C2=C1	2500
COC1=C(OC)C(CN2C(=O)OC3=CC=C(O)C=C23)=CC=C1	2100
FC1=CC=C2OC(=O)N(CC3=CC=CC=C3)C2=C1	1000
[H]C1=C([H])C(F)=C([H])C2=C1C(=O)N(S2)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	6200
[H]C1=C2C(=O)N(SC2=C([H])C(F)=C1[H])C1=C([H])C([H])=C(C#N)C([H])=C1[H]	6400
[H]C1=C([H])C(Cl)=C([H])C(=C1[H])N1SC2=C([H])C(F)=C([H])C([H])=C2C1=O	5000
[H]C1=C2C(=O)N(SC2=C(F)C(F)=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	5600
[H]C1=C([H])C(F)=C([H])C2=C1SN(C2=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	5600
[H]C1=C([H])C(F)=C([H])C2=C1SN(C2=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	6500
[H]C1=C([H])C(=C([H])C([H])=C1Cl)N1SC2=C([H])C(F)=C(F)C([H])=C2C1=O	4900
[H]C1=C([H])C(OC([H])([H])[H])=C([H])C(=C1[H])N1SC2=C([H])C([H])=C(F)C([H])=C2C1=O	2800
[H]C1=C2SN(C(=O)C2=C([H])C(=C1[H])[N+]([O-])=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	6200
[H]C1=C2SN(C(=O)C2=C([H])C(=C1[H])C(F)(F)F)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	8500
[H]C1=C2C(=O)N(SC2=C([H])C(C#N)=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	3100
[H]C1=C2SN(C(=O)C2=C([H])C(Br)=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	7900
[H]OC1=C([H])C([H])=C2C(=O)N(SC2=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	1000
[H]OC1=C([H])C(=C([H])C([H])=C1[H])N1SC2=C(F)C([H])=C([H])C([H])=C2C1=O	5900
[H]OC([H])([H])C1=C([H])C(=C([H])C([H])=C1[H])N1SC2=C([H])C(F)=C([H])C([H])=C2C1=O	4800
[H]C1=C([H])C(=C([H])C(=C1[H])N1SC2=C([H])C(F)=C([H])C([H])=C2C1=O)C([H])([H])OC(=O)C([H])([H])[H]	2300
[H]C1=C([H])C(=C([H])C(=C1[H])N1SC2=C([H])C(F)=C([H])C([H])=C2C1=O)C([H])([H])OC([H])([H])[H]	2400
[H]C1=C2C(=O)N(SC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	1900
[H]C1=C([H])C(F)=C2SN(C(=O)C2=C1[H])C1=C([H])C([H])=C([H])C(OC([H])([H])[H])=C1[H]	8000
[H]C1=C([H])C(F)=C2SN(C(=O)C2=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	2800
[H]C1=C([H])C(Cl)=C2SN(C(=O)C2=C1[H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	6600
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=NO[C@@]([H])(C([H])([H])OC2=C([H])C([H])=C(C([H])=O)C([H])=C2[H])C1([H])[H]	7300
[H]OC1=C([H])C([H])=C2C([H])=C(C(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C(=O)OC2=C1[H]	5800
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C([O-])=O)C(F)=C1[H]	2600
[H]OC1=C([H])C([H])=C2C([H])=C(C3=NC(=C([H])S3)C3=C([H])C([H])=C4OC([H])([H])OC4=C3[H])C(=O)OC2=C1[H]	1500
[H]OC1=C([H])C([H])=C2C([H])=C(C3=NC(=C([H])S3)C3=C([H])C4=C(OC3=O)C([H])=C([H])C([H])=C4[H])C(=O)OC2=C1[H]	280
[H]\C(C1=C([H])C([H])=C(C([H])=C1[H])N(C([H])([H])[H])C([H])([H])[H])=C1\C(=O)OC2=C([H])C([H])=C([H])C([H])=C2C1=O	6200
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C([H])([H])OC(=O)C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2OC1=O	1600
[H]OC1=C([H])C([H])=C2C([H])=C(C3=NC(=C([H])S3)C([H])([H])[H])C(=O)OC2=C1[H]	3100
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H]	7000
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])=C1[H]	2150
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])=C1[H]	4000
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]	7000
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)[C@@]2([H])C([H])([H])C([H])=C([H])C([H])([H])C2([H])[H])C([H])=C1[H]	3400
[H]OC1=C([H])C([H])=C(\C([H])=N\OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]	7000