smile	binding.affinity
[H]C1=C([H])N(N=N1)C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([O-])=O)[C@]2([H])C(=O)C([H])([H])[C@]2([H])S1(=O)=O	5400
[H]OC([H])([H])C(\[H])=C(/[H])[C@@]1(C([H])([H])[H])[C@@]([H])(N2C(=O)C([H])([H])[C@@]2([H])S1(=O)=O)C([O-])=O	7600
[H]\C(C#N)=C(\[H])[C@@]1(C([H])([H])[H])[C@@]([H])(N2C(=O)C([H])([H])[C@@]2([H])S1(=O)=O)C([O-])=O	955
[H]OC(=O)[C@]1([H])N2C(=O)C([H])([H])[C@@]2([H])S(=O)(=O)[C@]1(\C([H])=C(/[H])C([H])([H])OC(=O)N([H])[H])C([H])([H])[H]	1200
[H]OC(=O)[C@]1([H])N2C(=O)C([H])([H])[C@@]2([H])S(=O)(=O)[C@]1(\C([H])=C(\[H])C(=O)N([H])[H])C([H])([H])[H]	4300
[H]\C(=C(\[H])[C@@]1(C([H])([H])[H])[C@@]([H])(N2C(=O)C([H])([H])[C@@]2([H])S1(=O)=O)C([O-])=O)C1=NN=C([H])O1	5200
[H]\C(Cl)=C(/[H])[C@@]1(C([H])([H])[H])[C@@]([H])(N2C(=O)C([H])([H])[C@@]2([H])S1(=O)=O)C([O-])=O	1100
[H]OC(=O)[C@]1([H])N2C(=O)C([H])([H])[C@@]2([H])S(=O)(=O)[C@]1(\C([H])=C(\[H])C#N)C([H])([H])[H]	7500
[H]OC(=O)[C@]1([H])N2C(=O)C([H])([H])[C@@]2([H])S(=O)(=O)[C@]1(\C([H])=C(\[H])C(=O)C([H])([H])[H])C([H])([H])[H]	1100
[H]\C(=C(/[H])[C@@]1(C([H])([H])[H])[C@@]([H])(N2C(=O)C([H])([H])[C@@]2([H])S1(=O)=O)C([O-])=O)C(=O)N(OC([H])([H])[H])C([H])([H])[H]	5800
[H]OS(=O)(=O)N1C(=O)[C@@]2([H])N(C(=O)N([H])C3=C([H])C([H])=C(C([H])=C3[H])C(=O)N([H])[H])C([H])([H])C([H])([H])[C@@]12[H]	217
[H]N([H])C(=O)C1=C([H])C([H])=C(N([H])C(=O)N2C([H])([H])C([H])([H])[C@@]3([H])N(OS([O-])(=O)=O)C(=O)[C@@]23[H])C([H])=C1[H]	26
[H]C([H])([H])C(OC(=O)N1C([H])([H])C([H])([H])[C@]2([H])N(OS([O-])(=O)=O)C(=O)[C@]12[H])(C([H])([H])[H])C([H])([H])[H]	28
[H]OS(=O)(=O)N1C(=O)[C@@]2([H])N(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]	1500
[H]N(C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C1([H])C([H])([H])C1([H])[H]	824
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(Cl)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	3
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(I)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	4.7
[H]N(C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	110
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(C([H])([H])S(=O)(=O)[C@]12[H])S(=O)(=O)C([H])([H])[H])C1=NC([H])=C([H])C([H])=C1[H]	90.7
[H]ON([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	128
[H]N(C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C([H])([H])C(F)(F)F	1180
[H]N([H])N([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	1100
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(SC3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	21.7
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	4200
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	5.5
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(C([H])([H])S(=O)(=O)[C@]12[H])S(=O)(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NC([H])=C([H])C([H])=C1[H]	174
[H]\C(=C(\[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C(=O)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	6340
[H]\C(=C1/C(=O)N2C(=C([H])C([H])([H])S(=O)(=O)[C@]12[H])C([O-])=O)C1=NC([H])=C([H])C([H])=C1[H]	116
[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	212
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(Br)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	2.9
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(F)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	11
[H]N([H])C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O	22
[H]OC1=C([H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])C2=C(N3C(=O)\C(=C(/[H])C4=NC([H])=C([H])C([H])=C4[H])[C@@]3([H])S(=O)(=O)C2([H])[H])C([O-])=O)C([H])=C1[H]	35
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(C([O-])=O)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	32
[H]N(C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C1=C(F)C(F)=C(F)C(F)=C1F	127
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	38
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(C3=C([H])C([H])=C([H])S3)C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	40.3
[H]N(C(=O)C(\[H])=C(/[H])C1=C(N2C(=O)\C(=C(/[H])C3=NC([H])=C([H])C([H])=C3[H])[C@@]2([H])S(=O)(=O)C1([H])[H])C([O-])=O)C([H])([H])C([O-])=O	310
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C(SC([H])([H])[H])C([H])([H])S(=O)(=O)[C@]12[H])C1=NC([H])=C([H])C([H])=C1[H]	59
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O	2375
[H]OC(=O)[C@]1([H])N2C(=O)[C@]3(C([H])([H])[C@]3([H])OC3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]2([H])S(=O)(=O)C1(C([H])([H])[H])C([H])([H])[H]	2450
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C=CC(C)=C3)=N1)C(=O)O[Na]	1
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])N2C(SC3=C2C([H])([H])C([H])([H])C3([H])[H])=N1	2
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C=CC(OC)=C3)=N1)C(=O)O[Na]	2
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C(C)=CC=C3)=N1)C(=O)O[Na]	2
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C=CC(F)=C3)=N1)C(=O)O[Na]	2
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C=CC=C3)=N1)C(=O)O[Na]	1
[H][C@]12SC=C(N1C(=O)\C2=C\C1=CN2C(SC3=C2C=CC(Cl)=C3)=N1)C(=O)O[Na]	3
[H]\C(=C1\C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])N2C(=N1)C([H])([H])SC([H])([H])C2([H])[H]	211
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=NN2C(=C1[H])C([H])([H])OC([H])([H])C2([H])[H]	6
[H]\C(=C1\C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])N2C(=N1)C([H])([H])OC([H])([H])C2([H])[H]	5
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=NN2C(=C1[H])C([H])([H])S(=O)(=O)C([H])([H])C2([H])[H]	2
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])C2=C(S1)C([H])([H])C([H])([H])N(C1=C([H])C3=C(S1)C([H])([H])C([H])([H])OC3([H])[H])C2([H])[H]	4
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])C2=C(S1)C([H])([H])C([H])([H])N(C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C2([H])[H]	15
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=NN2C(OC([H])([H])C([H])([H])C2([H])[H])=C1[H]	5
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])N2C(=N1)C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H]	6
[H]N1C([H])([H])C2=C([H])C(=NN2C([H])([H])C1([H])[H])C(\[H])=C1\C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O	3
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=NN2C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	3
[H]N1C([H])([H])C2=NC(\C([H])=C3/C(=O)N4C(=C([H])S[C@]34[H])C([O-])=O)=C([H])N2C([H])([H])C1([H])[H]	6
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=C([H])C2=C(S1)C([H])([H])C([H])([H])N(C([H])([H])C1=C([H])N=C([H])C([H])=C1[H])C2([H])[H]	18
[H]\C(=C1/C(=O)N2C(=C([H])S[C@]12[H])C([O-])=O)C1=NN2C(=C1[H])C([H])([H])SC([H])([H])C2([H])[H]	1
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C3[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]3([H])OC([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])[H]	295
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C3[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]12[H])C([H])([H])[H]	575
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C3[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]3([H])OC([H])([H])[H])[C@]12[H])C([H])([H])[H]	62
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C3[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]3([H])OC([H])([H])C([H])([H])F)[C@]12[H])C([H])([H])[H]	1020
[H]\C(=C1/C(=O)N2C(C([O-])=O)=C3[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]3([H])OC([H])([H])C([H])([H])C#N)[C@]12[H])C([H])([H])[H]	209
[H]\C(C(=O)OC([H])([H])[H])=C1/C(=O)N2[C@]1([H])S(=O)(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([O-])=O	384.5
[H]C([H])=C1C(=O)N2C(C([O-])=O)=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)[C@]12[H]	25
[H]\C(C([O-])=O)=C1/C(=O)N2[C@]1([H])S(=O)(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([O-])=O	68
[H]\C(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1/C(=O)N2C(C([O-])=O)=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)[C@]12[H]	6850
[H]\C(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1/C(=O)N2[C@]1([H])S(=O)(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([O-])=O	8845
[H]OC([H])([H])C(\[H])=C1/O[C@@]2([H])N(C(=O)C2([H])[H])[C@@]1([H])C([O-])=O	400
[H]\C(=C1\O[C@@]2([H])N(C(=O)C2([H])[H])[C@@]1([H])C([O-])=O)C([H])([H])[H]	800
[H]N1C(=S)S\C(C1=O)=C1\C(=O)N([H])C2=C([H])C([H])=C([H])C([H])=C12	2600
[H]N1C(=S)S\C(=C(\[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	9700
[H]N1C(=S)S\C(=C(\[H])/C(/[H])=C(\[H])C2=C([H])C([H])=C(O2)[N+]([O-])=O)C1=O	450
[H]N1C(=S)S\C(=C(\[H])/C(/[H])=C(\[H])C2=C([H])C([H])=C(C([H])=C2[H])N(C([H])([H])[H])C([H])([H])[H])C1=O	8000
[H]N1C(=S)S\C(=C(\[H])/C(/[H])=C(\[H])C2=C([H])C([H])=C(C([H])=C2[H])[N+]([O-])=O)C1=O	4200
OB1OCC2=CC=C(OC3=CC=CC=C3)C=C12	710
OB1OCC2=CC=C(SC3=CC=CC=C3)C=C12	9090
OB1OCC2=CC=C(C=C12)C(O)C1=CC=CC=C1	7280
OB1OCC2=CC=C(NC3=CC=CC=C3)C=C12	4730
COC1=CC=CC(OC2=CC=C3COB(O)C3=C2)=C1	1350
NC1=CC=CC(OC2=CC=C3COB(O)C3=C2)=C1	2750
OCC1=CC=CC(OC2=CC=C3COB(O)C3=C2)=C1	8400
NCC1=CC=CC(OC2=CC=C3COB(O)C3=C2)=C1	3330
OB1OCC2=CC=C(OC3=CC(OCC4=CC=CC=C4)=CC=C3)C=C12	2270
CN(C)CC1=CC=CC(OC2=CC=C3COB(O)C3=C2)=C1	7720
OB1OCC2=CC=C(OC3=CC(=CC=C3)C(O)=O)C=C12	1440
COC1=CC=C(OC2=CC=C3COB(O)C3=C2)C=C1	6000
NC1=CC=C(OC2=CC=C3COB(O)C3=C2)C=C1	8730
CCOC(=O)C1=CC=C(OC2=CC=C3COB(O)C3=C2)C=C1	5550
OB1OCC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C12	20
OB1OCC2=CC=C(OC3=NC=C(N=C3)C(O)=O)C=C12	20
OB1OCC2=CC=C(OC3=NC=C(C=N3)C(O)=O)C=C12	80
OB(O)CNS(=O)(=O)C1=CC2=C(S1)C(Cl)=CC=C2Cl	620
OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=CC=C1	3125
OB(O)C1=CC(NS(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)NC2=CC(=CC=C2)B(O)O)=CC=C1	450
OB(O)C1=CC=CC(NS(=O)(=O)C2=CC=CC(NS(=O)(=O)C3=CC=C(C=C3)C(O)=O)=C2)=C1	170
[H]OS(=O)(=O)ON1C(=O)[N@@]2C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H]	3900
[H]O[P@@](=O)(OC1=C([H])C(F)=C(C#N)C([H])=C1[H])C([H])([H])N([H])C(=O)C(=N/OC([H])([H])[H])\C1=C([H])N=C(S1)N([H])[H]	800
[H]O[P@@](=O)(OC1=C([H])C(F)=C(C#N)C([H])=C1[H])C([H])([H])N([H])C(=O)C(=N/OC([H])([H])[H])\C1=C([H])N=C(S1)N([H])C(=O)C(Cl)(Cl)Cl	525
[H]O[P@@](=O)(OC1=C([H])C(F)=C(C#N)C([H])=C1[H])C([H])([H])N([H])C(=O)C(=N/OC([H])([H])[H])\C1=C([H])C([H])=C([H])S1	39
[H]O\N=C(/C(=O)N([H])C([H])([H])[P@@](=O)(O[H])OC1=C([H])C(F)=C(C#N)C([H])=C1[H])C1=C([H])C([H])=C([H])S1	100
[H]N(C(=O)C(=N/OC([H])([H])C([H])([H])C([H])([H])[N+]1=C([H])C([H])=C([H])C([H])=C1[H])\C1=C([H])C([H])=C([H])S1)C([H])([H])P([O-])(=O)OC1=C([H])C(F)=C(C#N)C([H])=C1[H]	128.5
[H]O[P@@](=O)(OC1=C([H])C(F)=C(C#N)C([H])=C1[H])C([H])([H])N([H])C(=O)C(=N\OC([H])([H])[H])\C1=C([H])C([H])=C(Cl)S1	19
[H]\C(C(=O)C([H])([H])[H])=C1/C(=O)N2[C@]1([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([O-])=O	2888
[H]C([H])=C=C1C(=O)N2C(C([O-])=O)=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S(=O)(=O)[C@]12[H]	195