smile	binding.affinity
[H]N([H])C(=O)[C@@]1([H])C2=C(C3=C([H])C(Cl)=C([H])C([H])=C3N2[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	180
[H]N([H])C(=O)[C@]1([H])C2=C(C3=C([H])C(Cl)=C([H])C([H])=C3N2[H])C([H])([H])C([H])([H])C1([H])[H]	160
[H]N([H])C(=O)[C@]1([H])C2=C(C3=C([H])C([H])=C([H])C([H])=C3N2[H])C([H])([H])C([H])([H])C1([H])[H]	2385
[H]N([H])C(=O)[C@]1([H])C2=C(C3=C([H])C(=C([H])C([H])=C3N2[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	1352.5
[H]N([H])C(=O)[C@@]1([H])C2=C(C3=C([H])C(Cl)=C([H])C([H])=C3N2[H])C([H])([H])C1([H])[H]	409
[H]N([H])C(=O)[C@@]1([H])C([H])([H])C2=C(C3=C([H])C(Br)=C([H])C([H])=C3N2[H])C([H])([H])C1([H])[H]	2440
[H]N([H])C(=O)[C@]1([H])C2=C(C3=C([H])C([H])=C([H])C([H])=C3N2[H])C([H])([H])C1([H])[H]	2670
[H]OC(=O)C([H])([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\N=C(/S[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H]	2000
[H]N=C(SC([H])([H])C([H])([H])C([H])([H])N1C([H])=C(C2=C1C([H])=C([H])C([H])=C2[H])C1=C(C(=O)N([H])C1=O)C1=C([H])N(C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])[H])N([H])[H]	3500
[H]OC(=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])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]	330
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	480
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]	355
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	570
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H]	4300
[H]OC(=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])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]	200
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H]	5850
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])SC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H]	6100
[H]OC(=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])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]	230
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H]	8800
[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H]	4500
[H]OC(=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])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	900
[H]O[C@]([H])(OC1=C([H])C([H])=C2C(OC(=O)C3=C2C([H])=C([H])C([H])=C3[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[H]	6000
[H]N([H])C(=O)[C@@]1([H])C2=C(C3=C([H])C(=C([H])C([H])=C3N2[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	640
[H]OS(=O)(=O)C1=C([H])C2=C(C(N([H])C(=O)C3=C([H])C([H])=C(C(N([H])C(=O)C4=C([H])C([H])=C([H])C(N([H])C(=O)N([H])C5=C([H])C([H])=C([H])C(=C5[H])C(=O)N([H])C5=C(C([H])=C([H])C(=C5[H])C(=O)N([H])C5=C([H])C([H])=C(C6=C([H])C(=C([H])C(=C56)S(=O)(=O)O[H])S(=O)(=O)O[H])S(=O)(=O)O[H])C([H])([H])[H])=C4[H])=C3[H])C([H])([H])[H])=C([H])C([H])=C2S(=O)(=O)O[H])C(=C1[H])S(=O)(=O)O[H]	600
[H]N(C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2700
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1C(=O)N=C2OC3=C([H])C([H])=C4C([H])=C([H])C([H])=C([H])C4=C3C([H])=C2C1=O	8400
[H]N1C(=O)N=C2OC3=C([H])C([H])=C([H])C([H])=C3C([H])=C2C1=O	5300
[H]N(C(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	9275
C[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O)C(O)=O	240
CC(C)CC(=S)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(O)=O	700
C[C@H](NC(=O)[C@H](CCCCNC(C)=[Se])NC(=O)[C@H](C)NC(C)=O)C(O)=O	370
CC(=[Se])NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)NC1=CC=CC=C1	1800
CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O	6100
[H]N(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])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	400
[H]N(C(=S)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H]	1000
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	660
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	370
[H]OC(=O)[C@@]([H])(N([H])C(=O)[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])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	770
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	1300
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	990
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1F)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	1300
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])N(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	970
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])[H]	1000
[H]N(C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C1=C(F)C([H])=C([H])C([H])=C1[H]	7400
[H]OC1=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])=C([H])C([H])=C1[H]	5100
[H]N(C(=S)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	1600
[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])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=S)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]	5900
[H]SC1=NC2=C(N1[H])C([H])=C([H])C1=C([H])C([H])=C([H])C([H])=C21	9600
[H]N1C(=O)C([H])([H])[C@]([H])(C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C2=C1C([H])=C([H])C1=C([H])C(=C([H])C([H])=C21)C([H])([H])[H]	98
[H]N1C(=S)N(C2=C1C([H])=C(C([H])=C2[H])[N+]([O-])=O)C([H])([H])C([H])([H])[N+]([H])([H])[H]	7700
[H]O[C@@]1([H])C([H])([H])N(C([H])([H])C2=C([H])SC3=NC(=C([H])N23)C2=C([H])C([H])=C([H])C([H])=C2N([H])C(=O)C2=C([H])C3=C([H])C([H])=C([H])C([H])=C3C([H])=C2[H])C([H])([H])C1([H])[H]	360
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	160
[H]C([H])=C([H])C([H])([H])N1C(=O)N=C2OC3=C(C([H])=C2C1=O)C1=C([H])C([H])=C([H])C([H])=C1C([H])=C3[H]	6600
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C2C([H])=C2C(O3)=NC(=O)N(C2=O)C([H])([H])C([H])([H])C([H])([H])[H])=C1[H]	9400
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C2C([H])=C2C(O3)=NC(=O)N(C2=O)C([H])([H])[H])=C1[H]	7000
[H]N(C(=O)C1=NC2=C([H])C([H])=C([H])C([H])=C2N=C1[H])C1=C([H])C([H])=C(C([H])=C1C1=NC2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	400
[H]N(C(=O)C1=NC2=C([H])C([H])=C([H])C([H])=C2N=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C1=NC2=C([H])C([H])=C([H])C([H])=C2N1[H]	300
[H]N(C(=O)C1=C([H])C(=C([H])C([H])=C1[H])N(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1C1=NC2=NC([H])=C([H])C([H])=C2O1	4400
[H]N(C(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C1=NC2=NC([H])=C([H])C([H])=C2O1	900
[H]N(C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(=C([H])C([H])=C1[H])C1=NC2=NC([H])=C([H])C([H])=C2O1	6000
[H]N1C(C([H])=C2C(=O)N([H])C(=S)N([H])C2=O)=C([H])C2=C([H])C([H])=C([H])C([H])=C12	6000
[H]N(C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	4000
[H]N(C(=O)N([H])C1=C([H])C([H])=C([H])C(=C1[H])C(=O)N([H])C1=C(C([H])=C([H])C(=C1[H])C(=O)N([H])C1=C([H])C([H])=C(C2=C([H])C(=C([H])C(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)C([H])([H])[H])C1=C([H])C(=C([H])C([H])=C1[H])C(=O)N([H])C1=C([H])C(=C([H])C([H])=C1C([H])([H])[H])C(=O)N([H])C1=C2C(C([H])=C(C([H])=C2S([O-])(=O)=O)S([O-])(=O)=O)=C(C([H])=C1[H])S([O-])(=O)=O	300
[H]OC1=C(\C([H])=C2/OC3=C(C([H])=C([H])C([H])=C3[H])C2=O)C([H])=C(Br)C([H])=C1[H]	1000
NC(=O)C1=CC2=NC=NC(N3CCN(CCN4CCCC4)CC3)=C2S1	53
NC(=O)C1=CC2=NC=NC(N3CCC(CCN4CCCC4)CC3)=C2S1	110
NC(=O)C1=CC2=NC=NC(N3CCC(CN4CCCC4)CC3)=C2S1	730
CS(=O)(=O)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	380
CS(=O)(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	4.3
CC(C)(C)C(=O)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	120
CC(C)(C)C(=O)NCCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	42
CC1=C(SC2=C(N=CN=C12)N1CCC(CCNC(=O)C(C)(C)C)CC1)C(N)=O	180
CC(C)(C)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=CC=N1)C(N)=O	490
CC(C)(C)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=C1)C(N)=O	59
CC(C)(C)C(=O)NCCC1CCN(CC1)C1=C2OC(=CC2=NC=N1)C(N)=O	470
CC(C)(C)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	15
CC(C)(C)C(=O)NCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	4300
CC(=S)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	490
CC(=S)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	56
CC(=O)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	1600
NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	1600
CC(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	110
CC(C)(C)OC(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	17
NC(=O)C1=CC2=NC=NC(N3CCC(CCNC(=O)C4=CC=CS4)CC3)=C2S1	5.8
NC(=O)C1=CC2=NC=NC(N3CCC(CCNC(=O)C4=CC=C(S4)C(O)=O)CC3)=C2S1	14
CC(C)(C)OC(=O)C1=CC=C(S1)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	6.7
CCNC(=O)C1=CC=C(S1)C(=O)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	31
CCNC(=O)C1=CC=C(S1)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	3.6
CCNC(=O)C1=CC(=CC=C1)C(=O)NCCN1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	67
CCNC(=O)C1=CC(=CC=C1)C(=O)NCCC1CCN(CC1)C1=C2SC(=CC2=NC=N1)C(N)=O	5.3
OC1=CC=C2OC=C(C(=O)C3=CC(O)=CC=C3O)C2=C1	1800
[H]N(C(=O)C1=C([H])C([H])=C2OC([H])=C([H])C2=C1[H])C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	6900
[H]N(C(=O)C1=C([H])C2=C(O1)C([H])=C([H])C([H])=C2[H])C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	610
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=C1[H])C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	680
[H]N(C(=O)C1=C([H])C([H])=C2C([H])=C([H])C([H])=C([H])C2=N1)C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	990
O=C(NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC=NC=C1	1700
[H]N(C(=O)C1=C([H])C([H])=C([H])C(OC([H])([H])[H])=C1[H])C1=C(C([H])=C([H])C([H])=C1[H])C1=C([H])N2C(SC([H])=C2C([H])([H])N2C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])=N1	3700
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC3=CC=C(C=C3C=C2)C2=CC=CC=C2)C(O)=C1Br	1800
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC3=CC=C(C=C3C=C2)C2=CC=CO2)C(O)=C1Br	2600
COC1=CC=C2C=C(C=CC2=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O	900
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC3=CC=C(C=C3C=C2)C#N)C(O)=C1Br	4400
CS(=O)(=O)C1=CC=C2C=C(C=CC2=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O	2300
COC1=C(Br)C(O)=C(Br)C=C1\C=N\NC(=O)C1=CC2=CC=C(Br)C=C2C=C1	8700
[H]OC1=C(Br)C(O[H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C3=C(C([H])=C2[H])C([H])=C(Br)C([H])=C3[H])C([H])=C1Br	2700
CC1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O	9600
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=NC=CC=C2)C(O)=C1Br	2300
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=CN=CC=C2)C(O)=C1Br	2000
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=CC=NC=C2)C(O)=C1Br	1600
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=CC=CO2)C(O)=C1Br	2100
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=CC3=C(OCO3)C=C2)C(O)=C1Br	3400
OC1=C(C=C(C=C1)C#N)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O	3700
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C(C=C2)C2=C(C=CC=C2)C(F)(F)F)C(O)=C1Br	900
[H]OC1=C(Br)C([H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C3C([H])=C([H])C([H])=C([H])C3=C2[H])C(O[H])=C1Br	1600
[H]OC1=C([H])C2=C(C([H])=C([H])C([H])=C2[H])C([H])=C1C(=O)N([H])\N=C(/[H])C1=C(O[H])C(Br)=C(O[H])C(Br)=C1[H]	4500
[H]OC1=C(Br)C([H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C(Cl)C([H])=C2[H])C(O[H])=C1Br	7000
[H]OC1=C(Br)C(O[H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1Br	1700
[H]OC1=C(Br)C(O[H])=C(\C([H])=N\N([H])C(=O)C2=C([H])C([H])=C3C4=C(C([H])=C([H])C([H])=C4[H])C([H])([H])C3=C2[H])C([H])=C1Br	5400
NC(=O)[C@@H]1CCCC2=C1NC1=CC=C(Cl)C=C21	699