smile	binding.affinity
[H]N([H])C1=NC([H])=NC2=C1SC1=C2C(=C([H])C(=N1)C1([H])C([H])([H])C1([H])[H])C(F)(F)F	2200
[H]N([H])C1=NC([H])=NC2=C1SC1=C2C([H])=C(C([H])=N1)C1=C([H])C([H])=C([H])C([H])=C1[H]	4950
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@@]([H])(C([H])([H])C([H])([H])F)C([H])([H])N([H])C2=O	3
[H]N1C([H])=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O	5000
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC(Cl)=C1[H]	147
[H]N([H])C1=C([H])C(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	28
[H]OC([H])([H])C([H])([H])[C@@]1([H])C2=C(C([H])=C(N2[H])C2=C([H])C([H])=NC(=N2)N([H])[H])C(=O)N([H])C1([H])[H]	4
[H]OC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C2=C(C([H])=C(N2[H])C2=C([H])C([H])=NC(=N2)N([H])[H])C(=O)N([H])C1([H])[H]	12
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])C2=O	12.5
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])[C@@]([H])(N([H])C2=O)C([H])([H])OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	52
[H]N1C(=C([H])C2=C1[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	10
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	262
[H]N1C2=C(C([H])=C([H])C3=C2C([H])=C([H])N=C3[H])C2=C1C([H])([H])C([H])([H])N([H])C2=O	2
[H]N1C(=O)C2=C(N(C(=C2[H])C2=C([H])C([H])=NC([H])=C2[H])C([H])([H])[H])C([H])([H])C1([H])[H]	404
[H]N1C(=O)C2=C([H])C(=NN2C([H])([H])C1([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	210
[H]N1C(=C([H])C2=C1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	3
[H]N1C(=C([H])C2=C1C(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	6
[H]N1C(=C([H])C2=C1[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	20
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C2=O	6
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])N([H])C2=O	4.5
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])[C@@]([H])(N([H])C2=O)C([H])(C([H])([H])[H])C([H])([H])[H]	12
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])[C@@]([H])(N([H])C2=O)C1([H])C([H])([H])C1([H])[H]	9.5
[H]N1C(=C([H])C2=C1[C@]([H])(C([H])([H])N([H])C2=O)C1([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	3
[H]N1C(=C([H])C2=C1[C@@]([H])(C([H])([H])C([H])([H])F)C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	2
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@@]([H])(C([H])([H])N([H])C2=O)C1([H])C([H])([H])C([H])([H])C1([H])[H]	5
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])C2=O	2
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])N([H])C2=O	5
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])N([H])C2=O	19
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C([H])([H])C([H])([H])C(F)(F)F)C([H])([H])N([H])C2=O	10
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C([H])([H])C([H])([H])OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])N([H])C2=O	7
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	10
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=C([H])N=C1[H]	5000
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C(F)C([H])=NC([H])=C1[H]	9
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=N1	20
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	7
[H]N1C([H])=C([H])C2=C1N=C([H])C([H])=C2C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	14
[H]N1C([H])=NC2=C1N=C([H])N=C2C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	178
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	5000
[H]N([H])C1=NC(C2=C([H])C3=C(N2[H])C([H])([H])C([H])([H])N([H])C3=O)=C(Br)C([H])=N1	4
[H]N([H])C1=NC([H])=NC2=C1SC1=C2C([H])=C(C(=O)OC([H])([H])C([H])([H])[H])C(=N1)C([H])([H])[H]	5500
[H]N(C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	220
[H]N(C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	655
[H]N(C(=O)C([H])([H])[H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	323
[H]N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O	1397
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C3C(=C21)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]	16.5
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C(C(=C21)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	22
[H]N([H])C1=NC([H])=NC2=C1SC1=NC3=C(C(=C21)C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H]	27.5
[H]N(C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])[H]	447.5
[H]N(C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=C([H])C([H])=C1[H]	7
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])N([H])C2=O	24
[H]N([H])C1=NC([H])=NC2=C1SC1=C2C([H])=C([H])C([H])=N1	6600
[H]N1C(=C([H])C2=C1C([H])([H])[C@]([H])(N([H])C2=O)C([H])([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	13
[H]N1C(=C([H])C2=C1C([H])([H])[C@]([H])(N([H])C2=O)C([H])(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	6
[H]N1C(=C([H])C2=C1C([H])([H])[C@@]([H])(N([H])C2=O)C1([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	4
[H]N1C(=C([H])C2=C1C([H])([H])C(N([H])C2=O)(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	32
[H]N1C(=C([H])C2=C1C([H])([H])[C@@]([H])(N([H])C2=O)C([H])([H])OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=NC([H])=C1[H]	44
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])[C@]([H])(N([H])C2=O)C([H])([H])[H]	26
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1[H])C([H])([H])C(N([H])C2=O)(C([H])([H])[H])C([H])([H])[H]	64
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])N([H])C2=C1C(=O)N([H])C([H])([H])C2([H])[H]	5000
[H]N1C(=C(C2=C1C([H])([H])C([H])([H])N([H])C2=O)C([H])([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	45
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C([H])C(=C21)C([H])([H])[H])C([H])([H])[H]	220
[H]N([H])C1=NC([H])=NC2=C1SC1=C2C(=C(C(=N1)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]	1100
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	158
[H]N1C(=C([H])C2=C1C([H])([H])C([H])([H])N(C([H])=O)C2=O)C1=C([H])C([H])=NC([H])=C1[H]	863
[H]N1C(=O)C2=C(N(C(=C2[H])C2=C([H])C([H])=NC([H])=C2[H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]	67
[H]OC([H])([H])C([H])([H])N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	3300
[H]N1C(=O)C2=C(N(C(=C2[H])C2=C([H])C([H])=NC([H])=C2[H])C([H])([H])C(F)(F)F)C([H])([H])C1([H])[H]	160
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])[H])C([H])([H])C([H])([H])N([H])C2=O	88
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])C2=O	8
[H]OC([H])([H])C([H])([H])N1C(=C([H])C2=C1C([H])([H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC(=N1)N([H])[H]	138
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C(F)(F)F)C([H])([H])C([H])([H])N([H])C2=O	5
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])C2=O	42
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C1([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])N([H])C2=O	14
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])N([H])C2=O	5000
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])C2=O	5000
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])N([H])C2=O	290
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])N([H])C2=O	120
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C3C(=C21)C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]	2.75
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C(C(=C21)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	5.5
[H]N([H])C1=NC([H])=NC2=C1SC1=NC3=C(C(=C21)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H]	11
[H]N([H])C1=NC([H])=NC2=C1SC1=NC(=C(C(=C21)C([H])([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H]	11
[H]N1C(=C([H])C2=C1[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	6
[H]N1C(=O)C2=C(OC(=C2[H])C2=C([H])C([H])=NC([H])=C2[H])C([H])([H])C1([H])[H]	201
[H]N1C(=C([H])C2=C1C([H])([H])N([H])C2=O)C1=C([H])C([H])=NC([H])=C1[H]	27
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C([H])([H])F)C([H])([H])C([H])([H])N([H])C2=O	3
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C2=C(N1C([H])([H])C([H])([H])C([H])([H])C(F)(F)F)C([H])([H])C([H])([H])N([H])C2=O	47
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	30
[H]N1C(=O)N=C(C([H])=C1C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H])C1=C([H])C([H])=NC(=C1[H])N(C([H])([H])[H])C([H])([H])[H]	7300
[H]N([H])C1=C([H])C(=C([H])C([H])=N1)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H]	1000
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	40
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[H]	100
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C(OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H]	350
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C(OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C1[H]	6
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C(=C1[H])C(F)(F)F	110
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C(Cl)=C1[H]	5
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C(F)=C1[H]	150
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C([H])=C1F	10
[H]N1N=C([H])C2=C([H])C(=C([H])C([H])=C12)C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	10
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])[H])C1=NC(=O)N([H])C(=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	2.2
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)N2C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C2=C([H])C([H])=C([H])N=C12	105
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)N2C([H])([H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C2([H])[H])C2=C([H])C([H])=C([H])N=C12	66
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C(=C([H])C([H])=C1[H])C([H])([H])[H]	50
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]	162
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C(Cl)=C([H])C([H])=C1[H]	39
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C(Cl)C([H])=C1[H]	86
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C(Br)=C([H])C([H])=C1[H]	55
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C(Br)C([H])=C1[H]	127
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]	21
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C([H])O1	15
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C([H])S1	18
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	18
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	21
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C1([H])C([H])([H])C1([H])[H]	33
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]	135.5
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])C1([H])[H]	21
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([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]	128
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C([H])([H])[H]	45
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	13
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	35
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	24
[H]OC([H])([H])C([H])([H])N([H])C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H]	37
[H]N(C1=NC(=O)\C(S1)=C(/[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	9
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C2=C([H])C([H])=C([H])N=C12	25
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])C2=C([H])C([H])=C([H])N=C12	47
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C([H])N=C12	50
[H]N(C1=N\C(=C(\[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C(=O)N1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	20
ON(=O)C1=CN=C2NC=C(\C=C3/N=C(NCC4=CC=CC=C4)NC3=O)C2=C1	5065
[H]N([H])C1=C([H])N=C2N([H])C([H])=C(\C([H])=C3/N=C(N([H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])N([H])C3=O)C2=C1[H]	238
[H]N(C(=O)C([H])([H])[H])C1=C([H])N=C2N([H])C([H])=C(\C([H])=C3/N=C(N([H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])N([H])C3=O)C2=C1[H]	116
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)C2=C([H])C([H])=C([H])N=C2[H])C2=C([H])C([H])=C([H])N=C12	60
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)C2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[H])C2=C([H])C([H])=C([H])N=C12	47
[H]N(C1=NC(=O)\C(S1)=C(/[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H]	10
[H]N(C1=NC(=O)\C(S1)=C(/[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])O1	4
[H]N(C1=NC(=O)\C(S1)=C(/[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]	26
[H]N1C([H])=C(\C([H])=C2/N=C(N([H])C2=O)C2=C([H])C(=C([H])C([H])=C2[H])C([H])([H])[H])C2=C([H])C([H])=C([H])N=C12	30
O=C(N[C@H](CN1CCCC1)C1=CC=CC=C1)C1=CC2=C(S1)C(NC(=O)C1=CC=C(C=C1)N1CCOCC1)=NN2	1970
COC1=CC=C(C=C1)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	23
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1	14
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=C(F)C=CC=C1	8
NC(=O)C1=C(NC(=C1)C1=C(F)C=NC=C1)C1=CC=CC=C1	8
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC=CC=C1	9
NC(=O)C1=C(NC(=C1)C1=C(Br)C=NC(N)=N1)C1=CC=CC=C1	2
NC(=O)C1=C(NC(=C1)C1=C(Cl)C=NC(N)=N1)C1=CC=CC=C1	5
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CC=C2SC=CC2=C1	82
CCN1C(=CC(C(N)=O)=C1C1=CC=CC=C1)C1=CC=NC(N)=N1	40
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC(=CC=C1)[N+]([O-])=O	44
NC(=O)C1=C(NC(=C1Cl)C1=CC=NC(N)=N1)C1=CC=CC=C1	38
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC(F)=CC=C1	23
NC(=O)C1=C(NC(=C1)C1=C(F)C=NC(N)=N1)C1=CC=CC=C1	18
NC(=O)C1=C(NC(=C1)C1=NC(N)=NC=C1)C1=CC=CC=C1	269
NC(=O)C1=C(NC(=C1C=C)C1=CC=NC(N)=N1)C1=CC=CC=C1	1146
COC1=C(C=CC=C1)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	126
CN1C=C(C2=C(C=C(N2)C2=CC=NC(N)=N2)C(N)=O)C2=C1C=CC=C2	68
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CSC=C1	39
CC1=CC=C(C=C1)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	60
CC(C)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	472.5
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CC=CS1	22
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC=NC=C1	200
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1CCNCC1	1300
NCC1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	4800
NCCCN1C(=CC(C(N)=O)=C1C1=CC=CC=C1)C1=CC=NC(N)=N1	793
NC(=O)C1=C(N(CCO)C(=C1)C1=CC=NC(N)=N1)C1=CC=CC=C1	456
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=NC=CC=C1	412
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CC2=C(O1)C=CC=C2	658
NC(=O)C1=C(OC(=C1)C1=CC=NC(N)=N1)C1=CC=CC=C1	640
NC(=O)C1=C(SC(=C1)C1=CC=NC(N)=N1)C1=CC=CC=C1	410
CC1=CC=CC(=C1)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	162
CC1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	516
NCCN1C(=CC(C(N)=O)=C1C1=CC=CC=C1)C1=CC=NC(N)=N1	530
CN1C(=CC(C(N)=O)=C1C1=CC=CC=C1)C1=CC=NC(N)=N1	140
NC(=O)C1=C(CC2=CC=CC=C2)NC(=C1)C1=CC=NC=C1	859
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=C1)C1=CC=CC=C1	136
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1CCCCC1	293
NC(=O)C1=CNC(=C1)C1=CC=NC=C1	280
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=C(C=CC=C1)C#N	131
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC=C(C=C1)[N+]([O-])=O	117
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC(=CC=C1)C#N	216
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CC2=C(S1)C=CC=C2	114
NC(=O)C1=C(NC(=C1)C1=CC=NC(NC2=CC=CC=C2)=N1)C1=CC=CC=C1	53
CN1C(=CC2=C1C=CC=C2)C1=C(C=C(N1)C1=CC=NC(N)=N1)C(N)=O	90
COC1=CC=CC(=C1)C1=C(C=C(N1)C1=CC=NC=C1)C(N)=O	58
NC(=O)C1=C(NC(=C1)C1=CC=NC(N)=N1)C1=CSC2=C1C=CC=C2	68
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC=C(Br)C=C1	73
NC(=O)C1=C(N(CC(F)(F)F)C(=C1)C1=CC=NC(N)=N1)C1=CC=CC=C1	36
NC(=O)C1=C(Br)NC(=C1)C1=CC=NC=C1	197
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=CC(Br)=CC=C1	56
NC(=O)C1=C(NC(=C1)C1=CC=NC=C1)C1=C(C=CC=C1)[N+]([O-])=O	39
NC(=O)C1=C(NC(=C1I)C1=CC=NC(N)=N1)C1=CC=CC=C1	52
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	230
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])C([H])=C([H])N=C1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1200
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])C([H])=NC([H])=C1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	2
[H]N([H])C1=NC(=C([H])C([H])=N1)C1=C([H])C(=O)N([H])C(=N1)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	5
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])N=C1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	15
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])C2=C(N([H])N=C2[H])C([H])=C1[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	0.5
[H]N(C1=NC(=NC(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	0.3
[H]N(C1=C([H])C(=NC(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1.4
[H]N(C1=C([H])C(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	0.39
[H]N(C1=C([H])C(=O)N([H])C(=C1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1.1
[H]OC1=C([H])C(=NC(=C1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	5.4
[H]N1C([H])=C(C2=C([H])C([H])=C([H])N=C12)C1=C([H])C(=O)N([H])C(=N1)N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	7.545
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1=C([H])C([H])=C([H])C([H])=C1[H]	71.56
[H]N1C([H])=C(C2=C([H])C([H])=C([H])N=C12)C1=C([H])C(=O)N([H])C(=N1)N(C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H]	30.09
[H]N1C([H])=C(C2=C([H])C([H])=C([H])N=C12)C1=C([H])C(=O)N([H])C(=N1)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	150.09
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	150.07
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	1305.055
[H]N1C([H])=C(C2=C([H])C([H])=C([H])N=C12)C1=C([H])C(=O)N([H])C(=N1)C1=C([H])C([H])=C([H])C([H])=C1[H]	205.125
[H]OC1([H])C([H])([H])C([H])([H])N(C2=NC(=C([H])C(=O)N2[H])C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C([H])([H])C1([H])[H]	890.1
[H]N1C([H])=C(C2=C([H])C([H])=C([H])N=C12)C1=C([H])C(=O)N([H])C(=N1)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H]	150.1
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]	328
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	60
[H]N(C1=NC(=C([H])C(=O)N1[H])C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	180
[H]N(C(=O)C1=C([H])C(Cl)=C([H])C([H])=C1[H])C1=NN([H])C2=C([H])C([H])=C(C([H])=C12)C1=C([H])N(N=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	0.794
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C2=NC(Cl)=C([H])C(=N2)C2=C([H])N([H])C3=NC([H])=C([H])C([H])=C23)C([H])([H])C1([H])[H]	0.158
[H]N(C1=NC(Cl)=C([H])C(=N1)C1=C([H])N([H])C2=NC([H])=C([H])C([H])=C12)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]	0.316
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=NN([H])C2=C([H])C([H])=C(C([H])=C12)C1=C([H])N(N=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]	0.501
[H]N([H])C1=NC([H])=C(N=C1C(=O)N([H])C([H])([H])[H])C1=C([H])C(=C(Cl)C([H])=C1[H])S(=O)(=O)N([H])C1=C([H])C([H])=C([H])C(F)=C1F	3600
[H]N([H])C1=NC([H])=C(N=C1C(=O)N([H])C([H])([H])[H])C1=C([H])C(=C(Cl)C([H])=C1[H])S(=O)(=O)N([H])C1=C([H])C([H])=C([H])C(F)=C1C([H])([H])[H]	3600
[H]N1C([H])([H])C([H])(C2=NC3=C(OC4=C3C([H])=C(Br)C([H])=C4[H])C(=O)N2[H])C1([H])[H]	1271.85
[H]O[C@]1([H])C([H])([H])N(C([H])([H])C2=NC3=C(OC4=C3C([H])=C(Br)C([H])=C4[H])C(=O)N2[H])C([H])([H])C1([H])[H]	739.35
[H]N1C([H])=NC2=C(OC3=C2C([H])=C(Br)C([H])=C3[H])C1=O	2000
[H]O[C@]1([H])C([H])([H])N(C([H])([H])C2=NC3=C(OC4=C3C([H])=C(Cl)C([H])=C4[H])C(=O)N2[H])C([H])([H])C1([H])[H]	2200
[H]O[C@]1([H])C([H])([H])N(C([H])([H])C2=NC3=C(OC4=C3C([H])=C(OC([H])([H])[H])C([H])=C4[H])C(=O)N2[H])C([H])([H])C1([H])[H]	9000
[H]OC1=C([H])C2=C(C([H])=C1Br)C1=C(O2)C(=O)N([H])C(=N1)C([H])([H])N1C([H])([H])C([H])([H])[C@]([H])(O[H])C1([H])[H]	1000
[H]N([H])[C@]1([H])C([H])([H])N(C([H])([H])C2=NC3=C(OC4=C3C([H])=C(Br)C([H])=C4[H])C(=O)N2[H])C([H])([H])C1([H])[H]	207
[H]N1C(=O)C2=C(N=C1C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C(O2)C([H])=C([H])C(Br)=C1[H]	178.35
[H]N1C(=O)C2=C(N=C1C([H])([H])N1C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C1=C(O2)C([H])=C([H])C(Br)=C1[H]	186.5
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(Br)C([H])=C3[H])C(=O)N1[H]	72.5
[H]N1C(=O)C2=C(N=C1[C@@]1([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H])C1=C(O2)C([H])=C([H])C(Br)=C1[H]	1185.5
[H]N1C(=O)C2=C(N=C1C1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H])C1=C(O2)C([H])=C([H])C(Br)=C1[H]	720.1
[H]N([H])[C@]([H])(C1=NC2=C(OC3=C2C([H])=C(Br)C([H])=C3[H])C(=O)N1[H])C([H])([H])[H]	440.95
[H]N1C(=O)C2=C(N=C1[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C1=C(O2)C([H])=C([H])C(Br)=C1[H]	404.65
[H]O[C@@]1([H])C([H])([H])N([H])[C@]([H])(C2=NC3=C(OC4=C3C([H])=C(Br)C([H])=C4[H])C(=O)N2[H])C1([H])[H]	224.55
[H]N1C([H])([H])[C@]([H])(F)C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(Br)C([H])=C3[H])C(=O)N1[H]	46.5
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(Cl)C([H])=C3[H])C(=O)N1[H]	118
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(OC([H])([H])[H])C([H])=C3[H])C(=O)N1[H]	690.05
[H]N1C([H])([H])[C@]([H])(F)C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(Cl)C([H])=C3[H])C(=O)N1[H]	85.5
[H]N1C([H])([H])[C@]([H])(F)C([H])([H])[C@@]1([H])C1=NC2=C(OC3=C2C([H])=C(OC([H])([H])[H])C([H])=C3[H])C(=O)N1[H]	147.95
[H]N([H])C1=C([H])C(=C([H])C([H])=N1)C1=C([H])C2=C(S1)C1(C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	8
[H]N(C(=O)C([H])([H])[H])C1=C([H])C(=C([H])C([H])=N1)C1=C([H])C2=C(S1)C1(C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	41
[H]N1C([H])=NC2=C1N=C([H])N=C2C1=C([H])C2=C(S1)C1(C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1
[H]N1N=C([H])C(=C1[H])C1=C([H])C2=C(S1)C1(C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1
[H]N1N=C(C([H])=C1[H])C1=C([H])C2=C(S1)C1(C([H])([H])N([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	370
[H]N1C(=O)C2=C(SC(=C2[H])C2=C([H])C([H])=NC([H])=C2[H])C([H])([H])C1([H])[H]	33
[H]C1=C(SC2=C1C(=O)C([H])([H])C([H])([H])C21C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1=C([H])C([H])=NC([H])=C1[H]	9
[H]N([H])C1=C([H])C(=C([H])C([H])=N1)C1=C([H])C2=C(S1)C1(C([H])([H])C([H])([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	33
[H]N1N=C([H])C(=C1[H])C1=C([H])C2=C(S1)C1(C([H])([H])C([H])([H])C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	1
[H]N1C(=O)C2=C(SC(=C2[H])C2=C([H])C([H])=C([H])N=C2[H])C2(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]	5100
CC1=C(F)C(=CC=C1C(=O)N1CCOC2=CC=C(C=C2C1)C1=CC=C(N)N=C1)S(C)(=O)=O	3500
NC1=CC(=NC=N1)N1C=CC2=C1N=C(C=C2)C#N	689.5
NC1=NC(=CC=N1)N1C=C(C2=C1C=C(Cl)N=C2)C1=C(Cl)N=CC=C1	1165
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=C(Cl)N=CC=C1	428.5
NC1=NC(=CC=N1)N1C=CC2=C1C=C(C=C2)C#N	2537.5
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CC=C(Cl)C=C1	330
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CC(Cl)=CC=C1	160
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=C(Cl)C=CC=C1	11
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CCOCC1	160
NC1=NC(=CC=N1)N1C=C(C2=COC=C2)C2=C1C=CN=C2	120
NC1=NC(=CC=N1)N1C=C(C2=NNC=C2)C2=C1C=CN=C2	580
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CC=NC=C1	250
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CN=CC=C1	160
NC1=NC(=CC=N1)N1C=C(C2=C1C=CN=C2)C1=CC=CC=C1	104
NC1=NC(=CC=N1)N1C=CC2=C1C=C(C=N2)C#N	5300
NC1=NC(=CC=N1)N1C=CC2=C1C=C(N=C2)C#N	1240
NC1=NC(=CC=N1)N1C=CC2=C1C=CN=C2	980
NC1=NC(=CC=N1)N1C=CC2=C1C=NC=C2	930
NC1=NC(=CC=N1)N1C=CC2=C1C=CC(=C2)C#N	8500
NC1=NC(=CC=N1)N1C=CC2=C1C=C(C=C2)C#C	760
NC1=NC(=CC=N1)N1C=CC2=C1C=C(O)C=C2	3300
NC1=NC(=CC=N1)N1C=CC2=C1C=C(C=C2)C(F)(F)F	1100
NC1=NC(=CC=N1)N1C=CC2=C1C=C(C=C2)[N+]([O-])=O	82
NC1=NC(=CC=N1)N1C=CC2=C1C=C(Br)C=C2	350
NC1=NC(=CC=N1)N1C=CC2=C1C=C(Cl)C=C2	66
NC1=NC(=CC=N1)N1C=CC2=C1C=C(F)C=C2	156
N#CC1=CC2=C(C=CN2C2=CC=NC=N2)C=C1	1500
NC1=NC(=NC=C1)N1C=CC2=C1C=C(C=C2)C#N	8800
NC1=CC(=NC=N1)N1C=CC2=C1C=C(C=C2)C#N	2700
CNC1=NC(=CC=N1)N1C=CC2=C1C=C(C=C2)C#N	25
NC(=O)C1=NC(N[C@H]2CC[C@H](O)CC2)=CC(=C1)C1=CNC2=C1C=CC=N2	67
O[C@H]1CC[C@@H](CC1)NC1=CC(=CC(=N1)C#N)C1=CNC2=C1C=CC=N2	5.5
N#CC1=NC(NCC2=CC=CC=C2)=CC(=C1)C1=CNC2=C1C=CC=N2	1.4
N#CC1=NC(NC2CCCCC2)=CC(=C1)C1=CNC2=C1C=CC=N2	7.7
N[C@H]1CC[C@@H](CC1)NC1=CC(=CC(F)=N1)C1=CNC2=C1C=CC=N2	3.4
O[C@H]1CC[C@@H](CC1)NC1=CC(=CC(F)=N1)C1=CNC2=C1C=CC=N2	1.7
FC1=NC(NC2CCCCC2)=CC(=C1)C1=CNC2=C1C=CC=N2	3.2
CC1=NC(N[C@H]2CC[C@H](O)CC2)=CC(=C1)C1=CNC2=C1C=CC=N2	27
CC1=NC(NCC2=CC=CC=C2)=CC(=C1)C1=CNC2=C1C=CC=N2	15
CC1=NC(NC2CCCCC2)=CC(=C1)C1=CNC2=C1C=CC=N2	13
C1CCC(CC1)NC1=CC(=CC=N1)C1=CNC2=C1C=CC=N2	8.7
ClC1=NC(NC2CCCCC2)=CC(=C1)C1=CNC2=C1C=CC=N2	0.9