smile	binding.affinity
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	1500
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2N=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	8000
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C(F)N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	2500
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C(Cl)N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	2900
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C(N=C3N([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	6000
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@]1([H])O[H]	7400
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@]1([H])O[H]	5400
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C(Cl)N=C3N([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@]1([H])O[H]	6700
[H]OC(=O)[C@@]1([H])N([H])C([H])([H])[C@@]([H])(SC([H])([H])[C@@]2([H])O[C@@]([H])(N3C([H])=NC4=C3N=C(Cl)N=C4N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])C1([H])[H]	820
[H]OC(=O)[C@@]1([H])N([H])C([H])([H])[C@@]([H])(SC([H])([H])[C@@]2([H])O[C@@]([H])(N3C([H])=NC4=C3N=C([H])N=C4N([H])C([H])([H])C([H])([H])C3=C([H])C([H])=C(C([H])=C3[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(O[H])[C@]2([H])O[H])C1([H])[H]	3700
[H]OC(=O)[C@@]1([H])N([H])C([H])([H])[C@@]([H])(SC([H])([H])[C@@]2([H])O[C@@]([H])(N3C([H])=NC4=C3N=C(Cl)N=C4N([H])C([H])([H])C([H])([H])C3=C([H])C([H])=C(C([H])=C3[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(O[H])[C@]2([H])O[H])C1([H])[H]	2500
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])S[C@]2([H])C([H])([H])N([H])C([H])([H])C2([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C1N=C(Cl)N=C2N([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	5000
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	1470.5
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])S[C@]2([H])C([H])([H])N([H])[C@]([H])(C(=O)OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C1N=C([H])N=C2N([H])[H]	4000
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])S[C@]2([H])C([H])([H])N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C1N=C([H])N=C2N([H])[H]	4500
[H]C1=C([H])C([H])=C2C(=O)C3=C(C([H])=C([H])C4=C3SN(C4=O)C3=C([H])C([H])=C(Cl)C([H])=C3[H])C(=O)C2=C1[H]	4470
[H]N(N([H])C(=O)N([H])[C@]12C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(C([H])([H])[C@]([H])(C3([H])[H])C1([H])[H])C2([H])[H])C(\[H])=C1/C([H])=C([H])C([H])=C([H])C1=O	3670
[H]C1=C(C([H])=C(Br)C(=O)O1)C(=O)N1C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]	2920
[H]N1C([H])=C2C(=NC(SC([H])([H])C(=O)C3=C([H])C([H])=C(Cl)C([H])=C3[H])=NC2=O)N1C1=C([H])C([H])=C([H])C([H])=C1[H]	9120
[H]N1C(=O)N(C(=O)C([H])([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])O1	1580
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])S1)C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=NC([H])=C([H])C(=N1)C([H])([H])[H]	9160
[H]N1C2=C(C3=C([H])C([H])=C([H])C([H])=C3C([H])=C2[H])C2=C(C(=O)C([H])([H])C([H])([H])C2([H])[H])[C@]1([H])C1=C([H])C([H])=C([H])O1	6620
[H]\C(=N/C1=C(C#N)C([H])=NN1C1=NC([H])=C(C([H])=C1[H])C(F)(F)F)N(C([H])([H])[H])C([H])([H])[H]	1900
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1N=C(\C(=C(/[H])\C(\[H])=C(/[H])C2=C([H])C([H])=C([H])O2)C1=O)C([H])([H])[H]	1180
[H]N1N(C2=NC(=C([H])S2)C2=C([H])C([H])=C(Br)C([H])=C2[H])C(=O)C(\C([H])=C2/C([H])=C([H])C(=O)C(OC([H])([H])C([H])([H])[H])=C2[H])=C1C1=C([H])C([H])=C([H])C([H])=C1[H]	4350
[H]/C(=C(/[H])\C(\[H])=C(/[H])\C(\N(C([H])([H])[H])C([H])([H])[H])=C(/C(=O)OC([H])([H])[H])C(=O)C([H])([H])[H])/C(/[H])=C(\[H])N(C([H])([H])[H])C([H])([H])[H]	8380
[H]C1=C([H])C([H])=C2C(=O)C(=O)C3=C(OC(=C3C(=O)C3=C([H])C([H])=C(Cl)C([H])=C3[H])C([H])([H])[H])C2=C1[H]	6050
[H]C1=C([H])C([H])=C(S1)S(=O)(=O)N(C(=O)C([H])([H])[H])C1=C([H])C2=C(OC(=O)S2)C([H])=C1[H]	3600
[H]O\C(N([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C1/C(=O)N([H])C2=C(C1=O)C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	3740
[H]C([H])=C([H])C([H])([H])OC(=O)C1=C(Cl)C([H])=C([H])C(=C1[H])C1=C([H])C([H])=C(O1)C(\[H])=C1/C(=O)N([H])C(=O)C(C#N)=C1C([H])([H])[H]	5000
[H]OC(=O)C([H])([H])C([H])([H])N1C(=S)S\C(=C(\[H])C2=C([H])C([H])=C(O2)C2=NC3=C([H])C([H])=C([H])C([H])=C3S2)C1=O	4660
[H]N(\N=C(\C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])O1	6950
[H]\C(=C(\[H])C1=C([H])C([H])=C([H])O1)\C(\[H])=C1/C(=O)N(C(=O)N(C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])O1	8310
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])N1C(=O)[C@@]2([H])N(C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]	9170
[H]N(\N=C(/[H])C1=C([H])C([H])=C(F)C([H])=C1[H])C(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1	5570
[H]N(\N=C(/[H])C1=C([H])C(F)=C([H])C([H])=C1[H])C(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1	4810
[H]N(C(=S)N([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=NN=C(S1)C([H])([H])C([H])([H])[H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	6160
[H]OC(=O)C1=C([H])\C(C([H])=C([H])C1=O)=C1\O\C(=C(/[H])N([H])\N=C(/N([H])[H])N([H])[N+]([O-])=O)C([H])=C1[H]	3940
[H]C1=C([H])C([H])=C(C([H])=C1[H])N1N=NN=C1SC([H])([H])C1=NC2=C([H])C([H])=C([H])C([H])=C2C(=O)N1C1=C([H])C([H])=C([H])C([H])=C1Cl	2860
[H]N(C(=O)N([H])C1=C([H])C(Cl)=C(Cl)C([H])=C1[H])C1=NN=C(S1)C1=C([H])C([H])=NC([H])=C1[H]	1290
[H]N(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(Br)C([H])=C1[H])C(=S)N([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=NC([H])=C([H])S1	5220
[H]N1N(C(=O)\C(=C(/[H])C2=C([H])C([H])=C(O2)SC2=C([H])C([H])=C([H])C3=C([H])C([H])=C([H])C([H])=C23)C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	7120
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])S(=O)(=O)C1=C(Cl)C(Cl)=C(OC([H])([H])[H])C([H])=C1[H]	7720
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)N([H])\N=C(/[H])C1=C([H])C([H])=C(OC([H])([H])C(=O)N([H])C2=C([H])C([H])=C(C([H])=C2[H])[N+]([O-])=O)C([H])=C1[H]	8430
[H]N(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O1)C([H])([H])[H])C1=C([H])C(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O2)C([H])([H])[H])=C(C([H])=C1[H])[N+]([O-])=O	7180
[H]N(C(=O)C([H])([H])SC1=C(SC([H])=C1[H])[N+]([O-])=O)C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H]	7700
[H]C1=NC(=NC([H])=C1[H])N(C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([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])C([H])([H])[H]	5230
[H]C1=C([H])C(=C([H])C([H])=C1F)N1C([H])=C(C([H])=C(Br)C1=O)C(=O)OC([H])([H])[H]	3390
[H]N1C(=O)N(C(=O)\C(=C(/[H])C2=C(N(C3=C(C#N)C4=C(S3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C(=C2[H])C([H])([H])[H])C([H])([H])[H])C1=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	9520
[H]\C(C1=C([H])C([H])=C(Br)O1)=C1\C([H])=C(OC1=O)C([H])([H])[H]	4990
[H]OC(=O)C1=C(Cl)C([H])=C([H])C(=C1[H])N1C(=C([H])C(\C([H])=C2/C(=O)N([H])C(=O)N(C2=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C1C([H])([H])[H])C([H])([H])[H]	3350
[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H]	5930
[H]OC1=C(N([H])C(=O)C2=C([H])C3=C(S2)N(N=C3C([H])([H])[H])C2=C([H])C([H])=C(F)C([H])=C2[H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	6920
[H]OC(=O)C([H])([H])C([H])([H])C(=C(\[H])C1=C([H])C(=C(C([H])=C1[H])N(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])[N+]([O-])=O)\C1=NC2=C([H])C([H])=C([H])C([H])=C2S1	7660
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])N([H])C2=C(C([H])=C(C([H])=C2[H])S(=O)(=O)N([H])C2=C([H])C(OC([H])([H])[H])=C([H])C([H])=C2[H])[C@@]2([H])C([H])=C([H])C([H])([H])[C@@]12[H]	7940
[H]N(C(=S)N([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=C([H])C(OC([H])([H])[H])=NC([H])=N1)C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])O1	2920
[H]OC(=O)C([H])([H])SC1=C([H])C(=C([H])N2C(=O)C3=C(SC(C(=O)OC([H])([H])C([H])([H])[H])=C3C([H])([H])[H])N=C12)C(=O)C1=C([H])C([H])=C([H])C([H])=C1O[H]	4120
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1\N([H])C(=O)N(C1=O)C1=C([H])C(Cl)=C([H])C([H])=C1[H]	4620
[H]OC1=C(C([H])=C(\C([H])=C2/SC(=O)N(C2=O)C([H])([H])C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])=C1OC([H])([H])[H])[N+]([O-])=O	4600
[H]C1=C([H])C(=C([H])C(OC2=C([H])OC3=C(C([H])=C([H])C(OC(=O)C4=C([H])C(Br)=C([H])N=C4[H])=C3[H])C2=O)=C1[H])C([H])([H])[H]	4820
[H]N(C(=O)C([H])([H])C([H])([H])S(=O)(=O)C1=C([H])C([H])=C(Br)C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])[H]	3690
[H]N(C(=O)C([H])([H])OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C([H])([H])C#N)C([H])=C1[H])C1=C(C(=O)OC([H])([H])[H])C2=C(S1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	3350
[H]OC(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1/N([H])C(=O)N(C1=O)C([H])([H])C(=O)N([H])C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])[H]	6370
[H]C1=NC2=C(C3=NC(=NN13)C([H])([H])OC1=C([H])C([H])=C([H])C([H])=C1[H])C1(C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C21	4540
[H]OC(=O)C1=C([H])C([H])=C([H])C(=C1[H])C1=C([H])C([H])=C(O1)C(\[H])=C1\C(=O)N([H])N(C1=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]	7390
[H]N1C(=S)N([H])\C(=C(\[H])[C@]2([H])C(=O)N(N=C2C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	8390
[H]N1C([H])=[N+](C(=C1C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]1([H])OC1([H])[H]	5710
[H]N(C(=O)C([H])([H])N1N=C([H])C2=C(N(C(=C2C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1F)C([H])([H])[H])C1=C(F)C(F)=C([H])C(F)=C1F	7600
[H]OC(=O)C1=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S[C@]2([H])N1C(=O)[C@@]2([H])N([H])C(=O)C1=C([H])C([H])=C(O1)C([H])([H])OC1=C(Cl)C(Cl)=C([H])C([H])=C1[H]	8670
[H]N(N([H])C1=NC2=C(C([H])=C(C([H])=C2S1)C([H])([H])[H])C([H])([H])[H])C(=O)C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N1C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])([H])C1([H])[H]	2080
[H]OC(=O)C1=C([H])C([H])=C([H])C(=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=C1/N([H])C(=O)N(C1=O)C([H])([H])C(=O)N([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	6050
[H]N(C(=O)C1=C([H])C([H])=C(\C([H])=C2\SC3=C([H])C([H])=C([H])C([H])=C3N(C2=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2F)C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]	6970
[H]N(C(=S)N(C([H])([H])C1=C([H])C([H])=C([H])N1C([H])([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C(=C1[H])C(F)(F)F	6740
[H]N1C(=S)S\C(C1=O)=C1/C(=O)N2C3=C(C([H])=C(OC([H])([H])[H])C([H])=C13)C(=C([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	3200
[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1\C(=O)[C@@]2(C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@@]2([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])[C@@]1(OC(=O)C(=C1O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	5250
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1\C([H])=N\N([H])C(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1	5400
[H]N(C(=O)C1=C([H])C(=NC2=C1C([H])=C(Br)C([H])=C2[H])C1=C([H])N=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1SC([H])([H])[H]	3710
[H]N(\C(=C1/C(=O)N([H])C(=O)N(C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])C1([H])[H]	1240
[H]C1=C([H])N(C([H])=N1)S(=O)(=O)C1=C(Cl)C([H])=C([H])C(Cl)=C1[H]	1940
[H]N(\N=C(\C1=C([H])C(=C([H])S1)[N+]([O-])=O)C([H])([H])[H])C(=O)C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1[H])C([H])([H])[H]	3250
[H]C1=[N+](C2=C([H])C([H])=C([H])C([H])=C2N1C([H])([H])OC([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])C([H])([H])[H]	9600
[H]N(C(=O)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C2=C1C(=O)C1=C([H])C([H])=C([H])C([H])=C1C2=O	6860
[H]N([H])S(=O)(=O)C1=C([H])C([H])=C(N([H])\N=C2/C([H])=C([H])C(=O)N([H])C2=O)C([H])=C1[H]	7650
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N1N=C(C([H])=C1C(=O)OC([H])([H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	6990
[H]N([H])C(=O)[C@@]1([H])N(C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2(ON=C(C3=C([H])C(N([H])C(=O)C(=C([H])[H])C([H])([H])[H])=C([H])C([H])=C3[H])C2([H])[H])C1([H])[H]	5960
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])[H])C1=C([H])N(N=N1)[C@]([H])(C(=O)N1C([H])([H])C([H])([H])N(C2=NC(=NC(=N2)N2C([H])([H])C([H])([H])N(C(=O)[C@@]([H])(N3N=NC(=C3[H])[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])C2([H])[H])N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C#C[H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H]	4950
[H]N([H])C(=O)[C@]1([H])N(C(=O)C([H])([H])OC2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])([H])[C@]2(ON=C(C3=C([H])C(N([H])C(=O)C(=C([H])[H])C([H])([H])[H])=C([H])C([H])=C3[H])C2([H])[H])C1([H])[H]	5520
[H]N([H])C(=O)[C@]1([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]2(ON=C(C3=C([H])C(N([H])C(=O)C(=C([H])[H])C([H])([H])[H])=C([H])C([H])=C3[H])C2([H])[H])C1([H])[H]	4320
[H]N([H])C(=O)[C@@]1([H])N(C(=O)C2(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]2(ON=C(C3=C([H])C(N([H])C(=O)C(=C([H])[H])C([H])([H])[H])=C([H])C([H])=C3[H])C2([H])[H])C1([H])[H]	1450
[H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])=C([H])C([H])=C1\C([H])=N/N([H])C(=O)C1=C([H])C2=C(O1)C([H])=C([H])C(Br)=C2[H]	4360
[H]N([H])C(=O)C1=C(SC(C(=O)OC([H])([H])C([H])([H])[H])=C1C([H])([H])[H])N([H])[H]	3830
[H]N1C2=C([H])C([H])=C([H])C([H])=C2N=C(C1=C(C#N)C#N)[N+]1=C([H])C([H])=C([H])C(\N=C(/[O-])C2=C([H])C([H])=C([H])S2)=C1[H]	4000
[H]N1C(=O)\C(=C(/[H])C2=C([H])C([H])=C([H])N2C([H])([H])[H])C(=O)N(C1=S)C([H])([H])C1=C([H])C([H])=C(F)C([H])=C1[H]	3550
[H]N([H])C1=C(C(=O)C([H])([H])OC(=O)C2=C([H])C(=NC3=C([H])C([H])=C([H])C([H])=C23)C2=C([H])C([H])=C([H])O2)C(=O)N(C(=O)N1C([H])([H])[H])C([H])([H])[H]	5780
[H]OC(=O)C1=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S[C@@]2([H])N1C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])C1=C([H])C([H])=C([H])S1	7280
[H]OC(=O)C([H])([H])N1C(=S)S\C(=C(/[H])C2=C([H])N(N=C2C2=C([H])C([H])=C(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	5580
[H]OC(=O)C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1C([H])([H])[H])C([H])([H])C(=O)N(C1=C([H])C([H])=C(F)C([H])=C1[H])C([H])([H])[H]	4240
[H]OC(=O)[C@@]1([H])N([H])C2=C(C(Cl)=C(Cl)C([H])=C2Cl)[C@@]2([H])C([H])=C([H])C([H])([H])[C@@]12[H]	4360
[H]N(C(=O)C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H])C1=C([H])C(=NN1C1=NC2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])[H]	811
[H]OC(=O)C([H])([H])C([H])([H])N1C(=S)S\C(=C(/[H])C2=C([H])N(N=C2C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	5060
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1C1=C([H])C([H])=C(O1)C(\[H])=C1/SC(=O)N(C1=O)[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H]	6760
[H]OC(=O)C([H])([H])N1C(=S)S\C(=C(/[H])C2=C(OC([H])([H])C3=C([H])C([H])=C(Cl)C([H])=C3[H])C([H])=C([H])C(Br)=C2[H])C1=O	7360
[H]N(C(=O)C([H])([H])C([H])([H])S(=O)(=O)C1=C([H])C([H])=C(Br)C([H])=C1[H])C1=C(C([H])=C(C([H])=C1[H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	8640
[H]OC(=O)[C@@]([H])(N1C(=S)S\C(=C(/[H])C2=C([H])C([H])=C(O2)C2=C([H])C([H])=C(Br)C([H])=C2[H])C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	4080
[H]OC(=O)[C@@]([H])(N1C(=S)S\C(=C(/[H])C2=C([H])C([H])=C(O2)C2=C([H])C([H])=C([H])C([H])=C2Cl)C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	4270
[H]N1C(=S)N([H])\C(=C(/[H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[N+]([O-])=O)C1=O	3850
[H]OC1=C([H])C(=O)N([H])C2=C1SC(SC([H])([H])C(=O)N([H])C1=NC3=C(S1)C([H])=C(Br)C([H])=C3[H])=C2C#N	8280
[H]N(C(=O)C([H])([H])SC1=NC(=O)C([H])([H])C(=O)N1[H])C1=C([H])C([H])=C([H])C([H])=C1[N+]([O-])=O	8510
[H]OC(=O)C([H])([H])N1C(=S)S\C(=C(/[H])C2=C(OC([H])([H])C3=C([H])C([H])=C([H])C([H])=C3Cl)C([H])=C([H])C(Br)=C2[H])C1=O	4700
[H]OC1=C([H])C(=O)N=C(SC([H])([H])C(=O)N([H])C2=C([H])C([H])=C([H])C([H])=C2[H])N1C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	3500
[H]OC1=C([H])C([H])=C(N([H])C2=NC3=C([H])C([H])=C([H])C([H])=C3C(=N2)N([H])C([H])([H])[C@@]2([H])OC([H])([H])C([H])([H])C2([H])[H])C([H])=C1[H]	5400
[H]OC(=O)C1=C(O[H])C([H])=C([H])C(N([H])C(=O)[C@@]([H])(N2C(=S)S\C(=C(\[H])C3=C([H])C([H])=C([H])O3)C2=O)C([H])([H])[H])=C1[H]	5390
[H]N(C(=O)C1=C([H])C(=C([H])C([H])=C1[H])C(F)(F)F)C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])SC(=N1)N([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	9800
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)N([H])\N=C(\C1=C([H])C([H])=C(N([H])C(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H])C([H])([H])[H]	4690
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)N([H])\N=C(/[H])C1=C([H])N(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C(F)=C([H])C([H])=C1[H]	2390
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)N([H])\N=C(/[H])C1=C([H])OC([H])=C1[H]	7090
[H]N(C(=O)C([H])([H])SC1=NC(=O)C2=C([H])C([H])=C([H])C([H])=C2N1[H])C1=NC(=C([H])S1)C1=C([H])C([H])=C(Br)C([H])=C1[H]	5120
[H]N(C(=O)N([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H])C1=C(Cl)C(=C([H])S1)S(=O)(=O)C([H])(C([H])([H])[H])C([H])([H])[H]	3250
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)N([H])\N=C(/[H])C1=C([H])C([H])=C(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2Cl)C([H])=C1[H]	5400
[H]OC1=C([H])C(=C(O[H])C([H])=C1[H])S(=O)(=O)C1=C([H])C([H])=C([H])C2=C1C([H])=C([H])C([H])=C2S(=O)(=O)C1=C(O[H])C([H])=C([H])C(O[H])=C1[H]	3810
[H]C1=C([H])C([H])=C(O1)C(=O)N1C([H])([H])C([H])([H])N(C(=O)C2=C([H])C([H])=C([H])C3=C2C(=O)N(C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C3([H])[H])C([H])([H])C1([H])[H]	9040
[H]N(C(=O)C([H])([H])N(C(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1)C([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]	6240
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C(Cl)N(N=C2C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H])[N+]([O-])=O	4290
[H]N(C(=O)C([H])([H])N(C(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	9260
[H]N(C(=O)C([H])([H])OC(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C1=NC([H])=C(S1)[N+]([O-])=O	4450
[H]N(C(=O)C1=C([H])C(=C([H])C([H])=C1[H])N1C([H])=C([H])C([H])=C1[H])C1=C([H])C(=C(OC([H])([H])C([H])([H])[H])C([H])=C1[H])S(=O)(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	9080
[H]C1=C([H])C([H])=C2O[C@]([H])(C(=O)N3C([H])([H])C([H])([H])N(C([H])([H])C3([H])[H])S(=O)(=O)C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])OC2=C1[H]	5820
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C(OC([H])([H])[H])C([H])=C([H])C(Br)=C2[H])C([H])=C1[H])[N+]([O-])=O	3390
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C3C([H])=C(OC4=C([H])C5=C(C([H])=C([H])C(=O)O5)C([H])=C4[H])C(=O)OC3=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	7560
[H]C1=C([H])C([H])=C(O1)C1=NC2=C([H])C([H])=C([H])C([H])=C2C(=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])(C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H]	7310
[H]N(C(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1)C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	6250
[H]C1=C([H])C([H])=C(O1)C1=NC2=C([H])C([H])=C([H])C([H])=C2C(=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C1([H])[H]	6420
[H]N(C(=O)C([H])([H])N(C(=O)C([H])([H])OC1=C([H])C([H])=C([H])C(=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])O1	6090
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C([H])C([H])=C(OC([H])([H])C([H])([H])[H])C([H])=C2[H])C([H])=C1[H])[N+]([O-])=O	5780
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])C([H])=C([H])[H])C([H])=C2[H])C([H])=C1[H])[N+]([O-])=O	5320
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])S(=O)(=O)C1=C([H])C(=C(N([H])\N=C(/[H])C2=C([H])C([H])=C(SC([H])([H])[H])C([H])=C2[H])C([H])=C1[H])[N+]([O-])=O	3260
[H]OC(=O)C1=C([H])C([H])([H])[C@]([H])(N([C@@]1([H])C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	5040
[H]OC(=O)C1=C(O[H])C(=C(OC([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]	3500
[H]C1=C([H])C([H])=C(C2=NO[C@]3([H])C(=O)N(C(=O)[C@]23[H])C2=C(OC([H])([H])[H])C([H])=C([H])C(OC([H])([H])[H])=C2[H])C(Cl)=C1[H]	4350
[H]N([H])C1=C(\N=N\C2=C([H])C([H])=C([H])C([H])=C2[N+]([O-])=O)C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C1=NC([H])=C([H])S1	7090
[H]N(C(=O)C([H])([H])OC(=O)C1=C([H])C(=NC2=C([H])C([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])O1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1OC([H])([H])[H]	7110
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=S)S\C(=C(\[H])C2=C([H])N(N=C2C2=C([H])C([H])=C([H])S2)C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	5560
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C2C(=O)C(=O)C2=C([H])C([H])=C([H])C([H])=C32)=C1[H]	1340
[H]N([H])C1=C(OC([H])([H])[H])C(=O)C2=C(N=C(C([H])=C2[H])C([H])([H])[H])C1=O	4940
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])S(=O)(=O)N([H])C1=C([H])C([H])=C(N([H])C2=C3C([H])=C([H])C(=C([H])C3=NC3=C([H])C([H])=C([H])C([H])=C23)[N+]([O-])=O)C([H])=C1[H])N([H])[H]	6830
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])\C(\[H])=C2/C(=O)/C(=C(/[H])\C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])C([H])([H])C2([H])[H])C([H])=C1[H]	8220
[H]N1C2=C(C(=O)C(=O)C([H])=C2[C@]23C([H])([H])C([H])([H])N4C([H])([H])C5=C([H])C([H])([H])O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])([C@@]12[H])[C@]5([H])C([H])([H])[C@]34[H])[N+]([O-])=O	6060
[H]C1=C([H])C2=C(N=C1C([H])([H])[H])C(=O)C(Br)=C(OC([H])([H])[H])C2=O	8730
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC(C1=C([H])C([H])=C([H])C([H])=C1[H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	9650
[H]C1=C([H])C([H])=C2C(=O)C(=O)C([H])=C(N3C([H])([H])C3([H])[H])C2=C1[H]	1870
[H]C1=C([H])C([H])=C2C(=C1[H])N1C(=NC([H])([H])C1([H])[H])C1=C([H])C([H])=C([H])C([H])=C21	9240
[H]C1=C([H])C2=C(S1)C(=O)C1=C([H])C([H])=C([H])C3=C1C2=C([H])C([H])=C3[H]	1020
[H]C(=O)C1=C([H])C(=O)C(C(=O)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])=C(OC([H])([H])[H])O1	8250
[H]N(C(=O)C([H])([H])C1=C([H])C([H])=C([H])S1)C1=C(C([H])=C([H])C(=C1[H])C(=O)OC([H])([H])[H])C(=O)OC([H])([H])[H]	8170
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1C1=C([H])C([H])=C(O1)C(\[H])=C1/SC2=NC3=C(N=C([H])C(Br)=C3[H])N2C1=O	1020
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1C1=C([H])C([H])=C(O1)C(\[H])=C1/SC2=NC3=C(C([H])=C(C([H])=C3N2C1=O)C([H])([H])[H])C([H])([H])[H]	4450
[H]OC(=O)C([H])([H])OC1=C([H])C([H])=C(\C([H])=C2/SC3=NC(=C(C(=O)OC([H])([H])C([H])([H])[H])[C@]([H])(N3C2=O)C2=C([H])C([H])=C(Cl)C([H])=C2[H])C([H])([H])[H])C([H])=C1[H]	6925
[H]OS(=O)(=O)C([H])([H])C([H])([H])N1C(=S)S\C(=C(\[H])C2=C([H])N(N=C2C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1=O	4930
[H]C1=C([H])C([H])=C(O1)C1=C([H])N2C([H])=NN=C2C([H])=C1[H]	4580
[H]C1=C([H])\C(=N/Cl)\C(=N\Cl)\C([H])=C1[H]	7200
[H]O\N=C(\C(=O)N([H])C([H])([H])C([H])([H])SSC([H])([H])C([H])([H])N([H])C(=O)C(=N\O[H])\C([H])([H])C1=C([H])C([H])=C(O[H])C(Br)=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(Br)=C1[H]	18.6
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(Br)C2=C1N=CN=C2N)C(O)=O	1425