train.csv

Id,SMILES,mu
train_0,[H]N1C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1([H])[H],4.7864
train_1,[H]O/C1=C2C(=C(/[H])N1[H])/C([H])([H])C([H])([H])C/2([H])[H],0.7142
train_2,[H][N-]C1=C([H])[C@H](N([H])C([H])([H])[H])C(=O)N1[H],1.8529
train_3,[H]OC([H])([H])[C@]1(C([H])([H])[H])O[C@@]2([H])C([H])([H])O[C@]21[H],1.9303
train_4,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@@]2([H])C1([H])[H],0.321
train_5,[H]C1=C([H])[C@]23OC([H])([H])[C@@]2([H])[C@]2([H])[C@@]1([H])[C@]32[H],1.7554
train_6,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],2.5407
train_7,[H]C([H])([H])[C@]([H])(C#N)C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],4.261
train_8,[H]C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])O[C@]3([H])[C@@]21[H],1.7951
train_9,[H][C@@]12N3C(=O)O[C@]1([H])[C@]2([H])C3=O,5.9628
train_10,[H]OC1=NN(C([H])([H])C([H])([H])O[H])C([H])=N1,1.7839
train_11,[H]C1([H])[C@@]2([H])O[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]3([H])O2,1.9282
train_12,[H]C1=C(C([H])([H])[H])C([H])([H])[N@@H+](C([H])([H])C#N)C1([H])[H],3.2947
train_13,[H]C1=C(C([H])([H])C([H])([H])[H])C(=O)C(=O)N1[H],5.4996
train_14,[H]C#C[C@]([H])(C([H])=O)C([H])([H])C#CC([H])([H])[H],2.1664
train_15,[H]C1([H])[NH+](C([H])([H])[C@@]2([H])OC(=O)C2([H])[H])C1([H])[H],4.4678
train_16,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])C(=O)N([H])[C@]1([H])C([H])([H])[H],4.3849
train_17,[H]OC([H])([H])[C@@]12N([H])[C@]1(C([H])=O)C([H])([H])C2([H])[H],2.3888
train_18,[H]C1=C(N([H])C([H])([H])[H])OC(N([H])C([H])([H])[H])=C1[H],1.7258
train_19,[H]C1=NN(C2(C([H])([H])[H])C([H])([H])C2([H])[H])N=C1[H],0.5536
train_20,[H]C1([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C1=O,2.0939
train_21,[H]O/N=C(\C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H],3.4947
train_22,[H][C@]12[N@H+]3[C@]4(C#N)[C@@]3([H])[C@@]1([H])[C@]24[H],4.9509
train_23,[H]/N=C(\[H])N(C1=NOC([H])=N1)C([H])([H])[H],2.0527
train_24,[H]C1([H])[N@H+]2C([H])([H])[C@@]2([H])C([H])([H])OC12C([H])([H])C2([H])[H],1.3706
train_25,[H]OC([H])([H])C([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@@]2([H])O[H],2.6721
train_26,[H][C+]1[NH2+][C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(C([H])([H])[H])O1,1.8192
train_27,[H]C#C[C@]1([H])C([H])([H])[C@]1(OC([H])=O)C([H])([H])[H],3.5517
train_28,[H]C([H])([H])[C@@]([H])(C#N)[NH+]1[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],4.4085
train_29,[H]OC1=NC(=O)ON=C1N([H])[H],6.5678
train_30,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.1251
train_31,[H]C([H])([H])[C@@]1([H])[C@]2([H])[N@H+]3[C@]2([H])[C@]2([H])[C@@]3(C([H])([H])[H])[C@]12[H],1.6731
train_32,[H][N-][C@@H]1OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@]12[H],3.7131
train_33,[H]C#C[C@@]([H])(O[H])C([H])([H])N([H])C([H])=O,3.5684
train_34,[H]O[C@]1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H],1.5727
train_35,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]3([H])[C@]1([H])[C@]32C([H])([H])[H],1.835
train_36,[H]N1C(=O)[C@]2([H])O[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],4.4273
train_37,[H]C#C[C@@]1([H])C(=O)C(=O)C([H])([H])N1[H],3.1387
train_38,[H]OC([H])([H])C([H])([H])[C@]([H])(C#N)O[H],3.9866
train_39,[H]C1([H])O[C@]2(C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],1.621
train_40,[H]C1=C(C([H])([H])[H])[C@]2([H])O[C@]2([H])C([H])([H])C1([H])[H],1.8498
train_41,[H]C1=NN2C(=[N+]1[H])/N=C(/C([H])([H])[H])[C+]2[H],2.6197
train_42,[H]C#C[C@@]1([H])C(=O)[C@@]2([H])C([H])([H])[C@@]12[H],3.1826
train_43,[H]C(=O)[C@]1([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],1.0517
train_44,[H]C1=C(F)OC(=O)C([H])=C1[H],4.0865
train_45,[H]/C1=C2C(=C(/C([H])([H])[H])O1)/C([H])([H])OC/2([H])[H],1.073
train_46,[H]OC([H])([H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@@]1([H])C([H])([H])C2([H])[H],1.4424
train_47,[H]C#C[C@](O[H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H],4.903
train_48,[H]C(=O)C1=NC(C([H])([H])[H])=C([H])C([H])=C1[H],3.716
train_49,[H]C(=O)[C@@]12OC(=O)[C@]1([H])C2([H])[H],5.0097
train_50,[H]C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C(=O)C(=O)[O-],12.1634
train_51,[H]N1C(=O)C([H])([H])[C@]2(C([H])([H])[H])OC([H])([H])[C@]12[H],3.7811
train_52,[H]N([H])C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],3.4255
train_53,[H]C1([H])[C@]2([H])[C@]3([H])C(=O)C(=O)[C@@]1([H])[C@@]32[H],5.2295
train_54,[H]OC([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]2(O[H])C1([H])[H],2.8322
train_55,[H]C#C[C@]1([H])C([H])([H])[C@]2(O[C@]2([H])C([H])([H])[H])C1([H])[H],1.7653
train_56,[H]C#CC([H])([H])[C@@]1(C([H])([H])O[H])N([H])C1([H])[H],1.735
train_57,[H]N([H])[C@@]([H])(C(=O)OC([H])([H])C#N)C([H])([H])[H],3.4073
train_58,[H]O[C@]12C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],2.4971
train_59,[H]C([H])([H])C([H])([H])[C@]1(C#N)C(=O)C([H])([H])C1([H])[H],4.6883
train_60,[H]N(C(=O)C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],3.0149
train_61,[H]OC([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[C@@]1([H])C([H])([H])O[H],1.6481
train_62,[H]OC1=C([H])N([H])C2=C1OC([H])([H])C2([H])[H],2.7604
train_63,[H]C1([H])C([H])([H])C1([H])[C@]1([H])O[C@@]([H])(C#N)C1([H])[H],4.6494
train_64,[H]N1[C@]2([H])[C@@]1([H])C([H])([H])[C@]21[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],1.6016
train_65,[H]O[C@@]([H])(C#N)C#CC#CC([H])([H])[H],4.7017
train_66,[H][N-][C@@H]1O[C@@]([H])(C2([H])C([H])([H])C2([H])[H])[C@]1([H])O[H],1.8641
train_67,[H]C1([H])C([H])([H])[C@]2([H])[C@@]1([H])[C@]1([H])C([H])([H])[C@@]12C([H])([H])[H],0.286
train_68,[H]N1[C@@]2([C@]3([H])N([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H],0.3247
train_69,[H]OC([H])([H])[C@]1(C#N)C([H])([H])[C@]1([H])N([H])C([H])([H])[H],4.2454
train_70,[H]C#C[C@@]1([H])C(NO[H])C([H])=C([H])C1([H])[H],1.3725
train_71,[H]C1=C([H])[N+]([H])=NC(C([H])([H])[H])=C1NC([H])([H])[H],3.7491
train_72,[H]N([H])[C@@]1(C#N)C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.0619
train_73,[H]OC([H])([H])C1=C(N([H])C([H])([H])[H])N([H])N=N1,4.7871
train_74,[H]C(=O)OC([H])([H])C([H])(C([H])=O)C([H])=O,1.9733
train_75,[H]C#CC([H])([H])OC(=O)N([H])C([H])=O,4.605
train_76,[H]O[C@]1([H])C(=O)N([H])C(=O)[C@]1([H])O[H],1.2684
train_77,[H]C(=O)C([H])([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H],2.9522
train_78,[H][N-][C@@H]1N([H])C(=O)C(=O)N([H])C1([H])[H],3.9065
train_79,[H]OC([H])([H])C1=C(N([H])[H])N([H])N=C1N([H])[H],2.7627
train_80,[H]C([H])([H])C(=O)[C@]12C([H])([H])[N@H+](C1([H])[H])[C@]2([H])C([H])([H])[H],2.4598
train_81,[H]N1C([H])([H])[C@]12C([H])([H])OC([H])([H])[C@@]1([H])C([H])([H])[C@]12[H],2.7161
train_82,[H]O[C@@]12C([H])([H])C(=O)[C@]1(C([H])([H])[H])N([H])C2([H])[H],3.0281
train_83,[H]C([H])([H])C1(C([H])([H])[H])[N@@H+]2C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])[C@@]13[H],1.6918
train_84,[H]OC([H])([H])[C@@]1(C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],2.6885
train_85,[H]C1=C([H])[C@]2(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12[H],0.2096
train_86,[H]N([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.5809
train_87,[H]C1([H])C([H])([H])[C@]2(C#N)[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],4.3009
train_88,[H]O[C@@]1([H])C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]21OC1([H])[H],1.2855
train_89,[H]OC([H])([H])[C@@]12[C@@]3([H])O[C@]1([H])C([H])([H])[C@]32C([H])([H])[H],2.0471
train_90,[H]O[C@]1([H])[C@]2([H])N([H])[C@@]1([H])[C@]1([H])O[C@]21[H],2.9538
train_91,[H]N([H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.9822
train_92,[H][N-]C1O[C@@]([H])(C(F)(F)F)C1([H])[H],1.7917
train_93,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[N@H+]3C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],0.6633
train_94,[H]OC1=C(N([H])[H])N=C(C([H])=O)N1[H],4.8618
train_95,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@@]3([H])[C@@]4([H])[C@]1([H])[C@]2([H])[C@]43[H],1.7504
train_96,[H][N-]C1N([H])C(=O)O[C@]1([H])C([H])([H])[H],2.3469
train_97,[H]C([H])([H])[C@@]1([H])C([H])([H])OC(=O)C([H])([H])[C@@]1([H])C([H])([H])[H],4.6518
train_98,[H]C#CC([H])([H])[C@]1([H])N([H])[C@]1([H])C([H])=O,2.7013
train_99,[H]C#C[C@@]12C([H])([H])N([H])[C@]1(C#N)C2([H])[H],3.5157
train_100,[H]C([H])([H])[C@]12C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]23C([H])([H])[H],0.1814
train_101,[H]C#CC([H])([H])C(=O)[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.2318
train_102,[H][N-][C@H]1N([H])[C@]2(C#N)C([H])([H])[C@]12N([H])[H],4.0362
train_103,[H]C1=C([H])C([H])([H])OC(=O)OC1([H])[H],5.6552
train_104,[H]N(C(=O)C([H])([H])[C@]([H])(C#N)C([H])([H])[H])C([H])([H])[H],5.1317
train_105,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C3(C([H])([H])C3([H])[H])[C@@]12C([H])([H])[H],0.9628
train_106,[H]C(=O)C1=C([H])N2C(=C1[H])C([H])([H])C2([H])[H],5.4947
train_107,[H]N([H])C1=NOC2=C1C([H])([H])OC2([H])[H],2.5518
train_108,[H]OC([H])([H])[C@@]1([H])N([H])[C@@]1([H])C#N,4.2226
train_109,[H][N-]C1O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.1047
train_110,[H]N1C(=O)C2(C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],3.7073
train_111,[H]C(=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],5.4028
train_112,[H]C1=C([H])C([H])([H])C2(C([H])([H])C([H])=C1[H])C([H])([H])C2([H])[H],0.4802
train_113,[H]C1=C([H])C2=C(O1)[C@]1([H])O[C@@]2([H])C1([H])[H],1.7283
train_114,[H]OC1=NOC(C([H])([H])C([H])([H])O[H])=N1,2.8892
train_115,[H]C([H])([H])C([H])([H])C1=NC([H])([H])C([H])([H])C(=O)O1,1.996
train_116,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H],0.9938
train_117,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2([H])C(=O)[C@]1([H])C2([H])[H],3.8062
train_118,[H]C1=C2C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C1=O,4.1205
train_119,[H]C([H])([H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],0.0243
train_120,[H][N-]C1OC(N([H])[H])=C([H])OC1=O,5.3747
train_121,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H],2.3746
train_122,[H]C1=C([H])C([H])=C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O1,0.4029
train_123,[H]C1([H])OC2=N/N(C([H])([H])[H])/N=C\2O1,0.817
train_124,[H]O[C@@]12[C@@]3(C([H])([H])[H])C(=O)[C@]1([H])[C@]2([H])C3([H])[H],2.2339
train_125,[H]C1=C(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.2434
train_126,[H]C#C[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],0.8611
train_127,[H]O[C@]1([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])=C1[H],3.9075
train_128,[H]C([H])([H])OC([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],1.1513
train_129,[H]C([H])([H])[C@]1([H])O[C@]23C([H])([H])[N@H+](C2([H])[H])[C@]3([H])C1([H])[H],1.4497
train_130,[H]C#C[C@]12O[C@@]1([H])[C@@]1([H])C([H])([H])O[C@]12[H],2.8209
train_131,[H]C1([H])O[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@@]3([H])C([H])([H])[C@@]12[H],2.2277
train_132,[H]O[C@@]12C([H])([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[H],1.2952
train_133,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C1([H])[H],4.1864
train_134,[H][C@@]12OC(=O)[C@@]3([H])[C@]1([H])[C@]1([H])[C@@]3([H])[C@]21[H],4.5771
train_135,[H]C1=C([H])N([H])C(C([H])([H])C#N)=C1[H],2.466
train_136,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C#N)N([H])[C@@]2([H])C1([H])[H],4.724
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train_158,[H]C(=O)[C@@]12O[C@]3([H])[C@@]([H])(N([H])[C@]13[H])C2([H])[H],3.8363
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train_161,[H]C#CC([H])([H])C#C[C@]([H])(C#N)O[H],3.6075
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train_175,[H]N([H])C1=C(C([H])([H])[H])ON=C1C#N,5.6117
train_176,[H]C(=O)OC1=C([H])ON=C1[H],1.0998
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train_179,[H]N(C([H])([H])[H])[C@@]1(C#N)[C@@]2([H])C([H])([H])O[C@]21[H],2.8158
train_180,[H]OC([H])([H])[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]32[H],1.1938
train_181,[H]O[C@@]1([H])C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],3.7145
train_182,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]12C([H])([H])[C@@]1([H])O[C@]2([H])C1([H])[H],2.3846
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train_190,[H]C([H])([H])O[C@]1([H])[C@@]2(OC([H])([H])C2([H])[H])[C@]1([H])C([H])([H])[H],1.3893
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train_196,[H]C#CC([H])([H])[C@@]([H])(C#N)C([H])([H])OC([H])([H])[H],4.5411
train_197,[H]C1([H])C([H])([H])C2(C1([H])[H])[C@]1([H])[C@]3([H])[C@@]2([H])O[C@]13[H],1.7006
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train_199,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C#N)N([H])[H],3.9231
train_200,[H]C#C[C@@]1(C([H])([H])C(=O)N([H])[H])N([H])C1([H])[H],3.0515
train_201,[H]C([H])([H])O[C@]12[C@@]3([H])[C@]4([H])C([H])([H])[C@@]3([H])[C@@]1([H])[C@@]42[H],1.0722
train_202,[H]C#CC1=C(OC([H])([H])[H])C([H])=C([H])N1[H],1.957
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train_204,[H]O[C@]1([H])C2(C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H],1.0352
train_205,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],3.4282
train_206,[H]OC([H])([H])C1(OC([H])([H])[H])C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],1.7456
train_207,[H]C([H])([H])C([H])([H])[N@@H+]1[C@]([H])(C#N)[C@]1([H])C#N,4.5374
train_208,[H]O[C@]12C([H])([H])[C@@]1([H])OC([H])([H])[C@]21N([H])C1([H])[H],1.2043
train_209,[H]C(=O)[C@]12[C@H]([NH2+]C([H])([H])[H])O[C@@]1([H])C2([H])[H],1.9842
train_210,[H]C([H])([H])[C@]12O[C@](C#N)(C([H])([H])C1([H])[H])C2([H])[H],4.8981
train_211,[H]/N=C(\[H])N1C(=O)OC([H])([H])C([H])([H])C1([H])[H],3.355
train_212,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],1.6057
train_213,[H]O[C@]12C([H])([H])[N@@H+]3[C@@]1([H])C(=O)C([H])([H])[C@@]32[H],3.196
train_214,[H]C1=C(C([H])([H])[H])C(C([H])([H])OC([H])([H])[H])=NO1,3.0227
train_215,[H]O[C@]1(C([H])([H])C([H])([H])[H])[C@@]2([H])OC([H])([H])O[C@]21[H],1.1756
train_216,[H]OC([H])([H])[C@]1([H])[N@H+](C2([H])C([H])([H])OC2([H])[H])C1([H])[H],3.634
train_217,[H]C#C[C@]1(O[H])C([NH2+]C([H])([H])[H])OC1([H])[H],0.9268
train_218,[H]O[C@]1([H])C([H])([H])C([H])=C([H])C(=O)C([H])([H])C1([H])[H],3.7662
train_219,[H]O[C@@]1([H])[C@]([H])(C([H])=O)C([H])([H])[C@]12OC2([H])[H],2.4671
train_220,[H]N1[C@]([H])(C#N)[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]13[H],4.8773
train_221,[H]C#CC1=NOC(C([H])([H])N([H])[H])=N1,2.3852
train_222,[H]C1([H])C([H])([H])[C@@]2([H])[N@H+]3[C@]1([H])[C@]1(OC1([H])[H])[C@]32[H],2.9662
train_223,[H]C1([H])[N@@H+]2[C@]3([H])[C@@]4([H])O[C@]([H])([C@@]4([H])C1([H])[H])[C@]23[H],1.7461
train_224,[H]C([H])([H])[C@]12O[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]23[H],1.512
train_225,[H]O[C@@]([H])(C([H])=O)[C@]1([H])O[C@@]([H])(C([H])([H])[H])C1([H])[H],2.5163
train_226,[H]N1C(=O)OC([H])([H])OC([H])([H])C1([H])[H],4.3098
train_227,[H]C1=C([H])N([H])N=C1C#N,6.3841
train_228,[H][N-]C(O[C@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])C2([H])[H])C([H])([H])[H],1.2416
train_229,[H]OC([H])([H])C#CC([H])([H])[C@@]([H])(O[H])C([H])=O,2.2201
train_230,[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C([H])([H])O2,1.4899
train_231,[H]N([H])C(=O)N([H])[H],3.4869
train_232,[H]C#C[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C#N)C1([H])[H],3.7574
train_233,[H]C#CC([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C1=O,0.8235
train_234,[H]C1([H])[NH2+][C@@H]2O[C@]([H])(C([H])([H])[H])[C@]2([H])OC1([H])[H],2.4071
train_235,[H]/C1=C2\ON=N\C2=N\O1,2.443
train_236,[H]O[C@@]1([H])C(=O)C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],2.559
train_237,[H]C(=O)OC([H])([H])C(F)(F)F,3.3312
train_238,[H]OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=NN1[H],3.7117
train_239,[H]C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H],1.1023
train_240,[H][N-]C(OC([H])([H])[H])OC([H])([H])C([H])([H])OC([H])([H])[H],1.0286
train_241,[H]C([H])([H])OC([H])([H])[C@]1([H])[N@H+]2[C@@]3([H])[C@]1([H])C([H])([H])[C@@]23[H],1.3277
train_242,[H]C(=O)N([H])[C@@]1([H])C([H])([H])OC12C([H])([H])C2([H])[H],2.6625
train_243,[H]N1C(=O)[C@]2([H])[N@@H+]3C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],4.7255
train_244,[H]C(=O)C([H])([H])C1=C(N([H])[H])C([H])=C([H])O1,1.9655
train_245,[H]N1C(=O)[C@]2([H])[C@]3([H])C([H])([H])[C@]12C3([H])[H],3.4223
train_246,[H]N1[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C#N)C2([H])[H],4.8649
train_247,[H]C1=C([H])[C@]23O[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])C1([H])[H],2.0922
train_248,[H][N-]C1OC([H])([H])[C@@]2([H])C([H])=C([H])[C@]1([H])N2[H],2.953
train_249,[H]C1=C(C([H])([H])[H])N=C(C([H])([H])C([H])([H])[H])N1C([H])([H])[H],3.3517
train_250,[H]C(=O)N1C([H])([H])C1([H])[H],3.2517
train_251,[H]C#CC([H])([H])[C@@](C#N)(C([H])([H])[H])C([H])([H])O[H],3.0265
train_252,[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])=O,3.8784
train_253,[H]C#C[C@@]1([H])OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.8748
train_254,[H]C1=C([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N1[H],3.0752
train_255,[H]OC([H])([H])C1=C([H])C(N([H])[H])=NO1,2.911
train_256,[H]O[C@@]1([H])[C@@H](C([H])([H])[H])[C@H]2C([H])([H])[C@]3([H])[C@@]2([H])[C@]13[H],1.3911
train_257,[H]C([H])([H])O[C@]12[C@@]3([H])[N@@H+]4[C@@]3(C([H])([H])[H])[C@@]1([H])[C@@]42[H],1.0183
train_258,[H]C#CC([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.9835
train_259,[H]O[C@]12C([H])([H])C([H])([H])[C@]3([H])O[C@]([H])(C1([H])[H])[C@@]32[H],1.3429
train_260,[H]C#C[C@@]12[NH2+][C+]([H])N([H])[C@]1([H])[C@]2([H])N([H])[H],2.9821
train_261,[H]C(=O)[C@@]12N([H])C([H])([H])[C@]1([H])OC([H])([H])C2([H])[H],3.0038
train_262,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],3.211
train_263,[H]C1=NC(C([H])([H])OC([H])([H])[H])=C([H])N1C([H])([H])[H],2.6546
train_264,[H]C1=C([H])[C@]2([H])[C@@]3(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])[C@@]13[H],0.2751
train_265,[H]C1=C([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@]2([H])C1=O,4.0108
train_266,[H][C+]([NH2+]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])OC([H])([H])[H],2.1473
train_267,[H]C([H])([H])O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],2.2748
train_268,[H]C(=O)OC([H])([H])C([H])([H])C(=O)OC([H])([H])[H],4.1456
train_269,[H][N-]C1=C([H])[C@@H](N([H])[H])OC(O[H])=C1[H],5.1798
train_270,[H]O[C@@]12C([H])([H])OC([H])([H])[C@]1(C([H])=O)C2([H])[H],1.5349
train_271,[H]C(=O)C([H])([H])C1=NON=C1[H],1.5579
train_272,[H]C1=NC([H])([H])[C@@]2([N@@H+](C([H])([H])[H])C2([H])[H])C([H])([H])O1,2.7784
train_273,[H]C(=O)[C@]1(C(=O)C#N)N([H])C1([H])[H],2.7865
train_274,[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=O,5.0509
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train_295,[H]C(=O)[C@@]1(C([H])([H])[H])C(=O)[C@]2([H])C([H])([H])[C@]12[H],3.1223
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train_319,[H]OC([H])([H])[C@]1([H])O[C@@]([H])(C([H])=O)OC1([H])[H],2.767
train_320,[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12[H],1.3878
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train_337,[H]N([H])C(=O)C([H])([H])[N@H+]1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.8476
train_338,[H]OC([H])([H])[C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])[H],4.0703
train_339,[H]C(=O)C#CC(=O)OC([H])([H])[H],3.233
train_340,[H]C1([H])C(=O)C([H])([H])[NH+]1C([H])([H])C([H])([H])[H],2.653
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train_342,[H]C([H])([H])C1(C([H])([H])[H])O[C@]1(C([H])([H])[H])[C@]1([H])OC1([H])[H],0.4309
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train_344,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])N=C([H])O[C@]1([H])C2([H])[H],1.7529
train_345,[H]C#CC1[NH2+][C@@]2([H])C([H])([H])[C@@]3([H])[N@@H+]1[C@@]23[H],1.8025
train_346,[H]C#CC([H])([H])[C@@]([H])(O[C+]([H])[N-][H])C([H])([H])[H],3.3572
train_347,[H]C1=C([H])[C@@]2([H])C([H])([H])O[C@@]2(C([H])([H])C([H])([H])[H])C1([H])[H],1.4495
train_348,[H]C([H])([H])C([H])(OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.9984
train_349,[H]C1([H])O[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@]32C1([H])[H],1.5999
train_350,[H]ON[C@@H]1C([H])([H])[C@@]2([H])[C@@]([H])(O[H])[C@@]12[H],1.3157
train_351,[H]N1[C@]2(C([H])([H])[H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]12[H],2.2226
train_352,[H]C1([H])[N@H+]2[C@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(C3([H])[H])[C@]21[H],1.3165
train_353,[H]OC1=NOC2=C1C([H])=C([H])N2[H],2.626
train_354,[H]C(=O)C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],2.7724
train_355,[H][N-][C+]([H])OC1=NN=C([H])N=C1[H],0.3214
train_356,[H]ONC1[C@]2([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@]1([H])C([H])([H])[H],1.0139
train_357,[H]C1=C([H])[C@]2([H])[C@]3([H])[C@@]1([H])C([H])([H])O[C@@]32C([H])([H])[H],1.2195
train_358,[H]N1[C@@]2([H])[C@]34C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C4([H])[H])[C@@]12[H],1.5472
train_359,[H]OC([H])([H])[C@]1([H])[N@H+](C([H])([H])[H])[C@]1([H])C([H])=O,1.4187
train_360,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])[NH+]1C([H])([H])C1([H])[H],2.2213
train_361,[H]C1=NC([H])=C2C([H])=C([H])NC2=[N+]1[H],1.87
train_362,[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC1([H])[H],3.8115
train_363,[H]C([H])([H])C1(C([H])([H])[H])O[C@]12C(=O)OC2([H])[H],4.1747
train_364,[H]C1=C([H])C2=C(O1)N([H])C([H])([H])/C([H])=C\2[H],1.1255
train_365,[H]N1[C@]2([H])[C@@]1([H])C([H])([H])[C@@]13OC([H])([H])[C@@]21C3([H])[H],2.5669
train_366,[H]OC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]21[H],2.1741
train_367,[H]C1=C([H])N2C(=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H],2.0915
train_368,[H]O[C@]12C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@@]43[H],1.3882
train_369,[H]OC1=C(O[H])N([H])C(O[H])=C1C([H])([H])[H],1.6502
train_370,[H]C([H])([H])O[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@]21OC1([H])[H],2.3895
train_371,[H]C1=NC([H])=C(C([H])([H])C#CC([H])([H])[H])N1[H],4.1325
train_372,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])O[C@@]1([H])C([H])=O,1.9094
train_373,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])OC(=O)O[C@@]12[H],5.1492
train_374,[H][N-]C1N(C([H])=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],4.4595
train_375,[H]C#C[C@@]1([H])C([H])=C([H])[C@]2([H])[N@H+]1C([H])([H])C2([H])[H],1.2861
train_376,[H]N1C([H])([H])[C@]1([H])C1(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],1.3946
train_377,[H][N-][C@H]1O[C@@]2([H])[C@]1([H])[C@@]2(C#N)N([H])[H],1.5067
train_378,[H]C([H])([H])[C@@]12OC([H])([H])[C@@]3([H])C([H])([H])O[C@]1([H])[C@@]23[H],2.4114
train_379,[H]N1[C@@]([H])(C#N)[C@@]1([H])C#CC([H])([H])C([H])([H])[H],4.1278
train_380,[H]OC([H])([H])C([H])([H])[C@](C#N)(N([H])[H])C([H])([H])C([H])([H])[H],3.4712
train_381,[H]N1[C@]2([H])C(=O)[C@@]3([H])N([H])[C@]2([H])[C@@]13[H],3.1577
train_382,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.4258
train_383,[H]C#C[C@]1([H])OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.3382
train_384,[H]C#C[C@]12[N@H+]([C@@]3([H])C([H])([H])[C@]31[H])[C@]2([H])C([H])([H])[H],1.6627
train_385,[H]C1=NC(=O)ON=C1F,3.8771
train_386,[H]ONC1C([H])([H])O[C@@]1([H])C([H])([H])C([H])=O,3.2551
train_387,[H][C+]1[NH2+][C@]([H])(C([H])([H])OC([H])([H])[H])C(=O)N1[H],3.2721
train_388,[H]C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])O[C@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[H],1.6521
train_389,[H]OC([H])([H])C1[NH2+][C@]([H])(C#N)C([H])([H])N1[H],4.329
train_390,[H]C1([H])C(=O)O[C@]2([H])[C@@]1([H])O[C@]2([H])C([H])([H])[H],3.5222
train_391,[H]C(=O)OC([H])([H])C1([H])OC([H])([H])C([H])([H])O1,3.1242
train_392,[H]C#CC1=C([H])[C@]([H])(O[H])[C@]2([H])N([H])[C@]12[H],2.4251
train_393,[H]C([H])([H])C(=O)C([H])([H])C#CC#N,6.8055
train_394,[H]O[C@](C#N)(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],4.7354
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train_396,[H]O[C@@]12C([H])([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32C#N,6.0247
train_397,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])C([H])([H])[C@]21C#N,3.7447
train_398,[H]O[C@]12C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],1.1106
train_399,[H]C([H])([H])[N@H+]1C([H])([H])[C@]12C([H])([H])[C@@]([H])(C#N)C2([H])[H],3.7418
train_400,[H]O[C@@]12C([H])=C([H])[C@@]3([H])[C@]4([H])[N@@H+]([C@@]41[H])[C@]32[H],2.7691
train_401,[H][N-]C1=C(N([H])[H])[C+]([H])ON=C1F,2.8658
train_402,[H]C#C[C@](O[H])(C([H])([H])O[H])C1([H])C([H])([H])C1([H])[H],1.6675
train_403,[H]O[C@]1([H])C2=NOC([H])=C2/C([H])=C\1[H],3.8142
train_404,[H]C1=NC([H])=C(C#CC([H])([H])[H])N=C1[H],1.2769
train_405,[H]C1=C([H])[C@]2([H])C([H])([H])O[C@@]1([H])[C@]21OC1([H])[H],1.1733
train_406,[H]O[C@@]12C3=C([H])C([H])=C([H])N3[C@]1([H])C2([H])[H],1.1993
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train_408,[H]N1[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])C#N,5.0716
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train_480,[H]C1=NC([H])=C([H])/C2=C(\[H])N([H])/N=C\12,4.4952
train_481,[H]O[C@@]1([H])C2=C([H])C([H])=NN2[C@@]1([H])C([H])([H])[H],1.3846
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train_484,[H]C#CC([H])([H])N([H])C(=O)[C@]([H])(O[H])C([H])([H])[H],3.7605
train_485,[H]C1=NC(F)=NN=C1N([H])[H],4.8184
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train_488,[H]C1([H])O[C@@]2([H])[C@@]3([H])O[C@]1([H])[C@]32[H],2.1074
train_489,[H]ON[C@H]1C([H])([H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.7654
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train_491,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(C([H])=O)C1([H])[H],1.4092
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train_495,[H]C#C[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C#N,3.3677
train_496,[H]O[C@@]12C([H])([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32C([H])=O,1.9995
train_497,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@@]12O[H],1.5754
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train_504,[H]C1([H])OC([H])([H])C([H])([H])[N@H+]2C([H])([H])[C@@]([H])(O1)C2([H])[H],1.424
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train_510,[H]OC([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.2648
train_511,[H]C1([H])O[C@]2([H])OC([H])([H])[C@@]3([H])[C@]2([H])O[C@@]13[H],2.503
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train_513,[H]C1=C(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C1=O,5.1469
train_514,[H]C([H])([H])C([H])([H])[C@]12C([H])([H])[N@H+](C1([H])[H])[C@@]2([H])C#N,4.5777
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train_516,[H]/N=C(\[H])N1C([NH2+]C([H])([H])[H])OC([H])([H])C1([H])[H],1.6981
train_517,[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])[H],2.6979
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train_519,[H]OC1=C(C([H])([H])[H])N=C([H])N1C([H])([H])[H],2.879
train_520,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])C(C([H])([H])[H])=C([H])C([H])([H])[C@]21[H],1.823
train_521,[H]C#C[C@]12C([H])([H])O[C@]([H])(OC1([H])[H])C2([H])[H],1.9366
train_522,[H]C([H])([H])[C@@]1([H])O[C@@]1([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.8388
train_523,[H]C1([H])OC([H])([H])[C@@]([H])(OC2([H])C([H])([H])C2([H])[H])C1([H])[H],1.3215
train_524,[H]C1([H])C([H])([H])C1([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C1=O,1.0237
train_525,[H]OC1=C([H])C(N([H])[H])=C2N1C([H])([H])C2([H])[H],0.4276
train_526,[H]N([H])C(=O)C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],3.9686
train_527,[H]C(=O)C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],2.7344
train_528,[H]C([H])([H])[C@@]1([H])C([H])([H])[N@@H+]2[C@@]3([H])C45([H])OC134[C@]25[H],1.2882
train_529,[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[H],2.3896
train_530,[H]/C1=N/C([H])([H])C([H])([H])/C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])O1,1.8347
train_531,[H]C([H])([H])C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])[H],0.0
train_532,[H]OC([H])([H])C(OC([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.4501
train_533,[H]OC([H])([H])[C@]1([H])C(=O)N([H])C([H])=C([H])C1([H])[H],4.207
train_534,[H]OC([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])[H],2.4384
train_535,[H][N-]C1=C(NC([H])([H])[H])ON=NN1[H],2.2224
train_536,[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])C#N,5.7499
train_537,[H]C1=C([H])[C@]23C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])C1([H])[H],0.1758
train_538,[H]N([H])[C@@]1(C([H])([H])[H])C(=O)O[C@]1([H])C([H])([H])[H],4.3553
train_539,[H]C1=NN([H])C([H])=C1OC1([H])C([H])([H])C1([H])[H],1.1689
train_540,[H]OC1=NC([H])=NN1C([H])([H])C([H])=O,2.706
train_541,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]2(OC2([H])[H])[C@]1([H])C([H])([H])[H],1.1305
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train_576,[H]N1[C@@]2([H])C3(C(=O)[C@@]12C([H])([H])[H])C([H])([H])C3([H])[H],3.5806
train_577,[H]N1C(=O)[C@]([H])([C@]2([H])N([H])C2([H])[H])C1([H])[H],3.0755
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train_596,[H]O[C@@]12C([H])([H])[C@]1(C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[H],2.1383
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train_598,[H]O[C@@]1([H])C2(C([H])([H])C2([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H],2.0563
train_599,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],0.5234
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train_604,[H]O[C@@]([H])(C([H])([H])OC([H])=O)C([H])([H])C([H])([H])C([H])([H])[H],5.3486
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train_607,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])O[H],2.2296
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train_609,[H]N(C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],3.2536
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train_612,[H]C(=O)[C@]1([H])[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],3.1445
train_613,[H]C([H])([H])[C@@]12O[C@@]3([H])[C@]1([H])[C@@]3(C#N)C2([H])[H],4.24
train_614,[H]C1([H])O[C@]2([H])[C@@]1([H])[C@]2([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.9502
train_615,[H]C1=C([H])[C@@]([H])(OC2([H])C([H])([H])C2([H])[H])OC1([H])[H],0.9772
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train_617,[H]C([H])([H])[N@H+]1[C@]2([H])C([H])([H])C(=O)[C@@]1([H])C2([H])[H],3.4602
train_618,[H][C+]1[NH2+][C@@]2(C#CC([H])([H])[H])C([H])([H])[C@@]2([H])O1,1.6216
train_619,[H]N(C([H])([H])[H])[C@]12[C@@H]3[NH2+]C([H])([H])[C@@]1([H])[C@@]2([H])O3,4.4225
train_620,[H]C#C[C@@]([H])(C1=NC([H])=NN1[H])C([H])([H])[H],2.7432
train_621,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])=C([H])C1([H])[H],4.8608
train_622,[H]OC1=C([H])N(C([H])([H])[H])C(O[H])=C1C([H])([H])[H],2.0637
train_623,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C123OC1([H])(C2([H])[H])C3([H])[H],2.9899
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train_625,[H][N-]C1OC([H])([H])C([H])([H])[C@@]1([H])N([H])C([H])=O,2.3554
train_626,[H]C1=C([C@]2([H])OC2([H])[H])ON=C1C([H])([H])[H],3.41
train_627,[H]O[C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],2.446
train_628,[H][C+]1[NH2+][C@]2([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])O1,1.9448
train_629,[H]C1([H])C([H])([H])[C@@]2([H])[C@@]13[C@@]1([H])C([H])([H])[C@]3([H])[C@]2([H])C1([H])[H],0.1665
train_630,[H]C1([H])C([H])([H])[C@]23C([H])([H])[C@](C([H])([H])[H])(O[C@@]12[H])C3([H])[H],1.4056
train_631,[H]C1([H])C(=O)N2C([H])([H])[C@]2([H])[C@@]2([H])[N@@H+]1C2([H])[H],3.213
train_632,[H]N1[C@]2([H])C([H])([H])OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@]12[H],1.6104
train_633,[H]C1=C([H])N([H])C(N([H])[H])=C1C1([H])C([H])([H])C1([H])[H],1.136
train_634,[H][N-]C1=NNOC([H])=C1OC([H])([H])[H],3.5366
train_635,[H]O[C@]1([H])C([H])([H])[N@@H+]2C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@]23[H],1.411
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train_637,[H]OC([H])([H])C([H])([H])OC(=O)C(=O)C([H])([H])[H],1.6391
train_638,[H]O[C@]1([H])C(=O)N2C([H])([H])[C@]2([H])C([H])=C1[H],3.687
train_639,[H]O[C@]1([H])C([H])([H])N=C(N([H])[H])[C@]2([H])O[C@@]21[H],1.9872
train_640,[H]C#C[C@@]1(C([H])([H])C([H])=O)N([H])C1([H])[H],2.5512
train_641,[H]C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])O[C@]2(C([H])([H])[H])C1([H])[H],1.0673
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train_643,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]2([H])C1([H])[H],0.2618
train_644,[H]C1([H])OC([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])O1)C2([H])[H],3.313
train_645,[H]N1[C@]2([H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[H])[C@]12C([H])([H])[H],2.019
train_646,[H]C1([H])O[C@@]1([H])[C@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@]31[H],1.6825
train_647,[H]O[C@@]1([H])[C@]2([H])C([H])([H])C([H])([H])OC([H])([H])[C@@]1([H])C2([H])[H],1.3103
train_648,[H]O[C@]1([H])C(=O)OC([H])([H])C([H])([H])[C@]1([H])O[H],1.9433
train_649,[H]C1([H])O[C@]2(C([H])([H])[H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],0.344
train_650,[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],2.0722
train_651,[H]N1C(=O)[C@]2(OC([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],3.9128
train_652,[H]C(=O)C([H])([H])C1=C([H])C([H])([H])C([H])([H])C1=O,4.0645
train_653,[H]O[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],4.5825
train_654,[H]OC([H])([H])/C(=N\C([H])([H])[H])N([H])C(=O)N([H])[H],4.3342
train_655,[H]O[C@]1([H])C([H])([H])N([H])[C@@]1(C(=O)C([H])([H])[H])C([H])([H])[H],3.307
train_656,[H]OC([H])([H])[C@@]12C([H])([H])N=C([H])O[C@]1([H])C2([H])[H],2.9157
train_657,[H][N-]C1OC(=O)C(C([H])([H])[H])=C([H])O1,3.0675
train_658,[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[N@@H+](C([H])([H])C([H])([H])[H])[C@@]12[H],2.1556
train_659,[H]N1C(=O)C([H])([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],5.5074
train_660,[H]OC([H])([H])C([H])(OC(=O)C([H])([H])[H])C([H])([H])O[H],2.4893
train_661,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@]21C([H])([H])C([H])=O,2.1626
train_662,[H]C#C[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])OC([H])([H])[H])C1([H])[H],1.3886
train_663,[H]C(=O)N([H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],2.9988
train_664,[H]C(=O)[C@]1(C#N)N([H])[C@]1([H])C([H])([H])C([H])([H])[H],5.095
train_665,[H]O[C@@]12C([H])([H])[C@@]3([H])OC([H])([H])[C@]1([H])[C@@]23O[H],1.8368
train_666,[H]C1([H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]2([H])O[C@@]12[H],2.334
train_667,[H]N1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]12C#N,5.0397
train_668,[H]OC([H])([H])C([H])([H])N([H])C1=NON=C1[H],6.0582
train_669,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.384
train_670,[H]C1=C([H])OC([C@@]2(C([H])([H])[H])N([H])C2([H])[H])=N1,2.2394
train_671,[H]C#C[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],0.3794
train_672,[H]C(=O)C(=O)C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],2.677
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train_727,[H]C1([H])[C@]([H])(C#N)[C@]2([H])O[C@]12[H],5.0994
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train_730,[H]C(=O)[C@@]12[C@@H]([NH2+]C([H])([H])C1([H])[H])N([H])C2([H])[H],2.7754
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train_734,[H]C([H])([H])C1(C([H])([H])[H])C23([H])OC12([H])C3([H])C#N,5.323
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train_736,[H]O[C@@]1([H])C([H])([H])C([H])([H])OC12C([H])([H])C([H])([H])C2([H])[H],2.5212
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train_744,[H]C#CC(=O)[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])O[H],2.0856
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train_748,[H]C#C[C@@]([H])(C1=NOC([H])=C1[H])N([H])[H],2.7599
train_749,[H]C1=NON=N1,1.9641
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train_751,[H]C([H])([H])[C@@H]1[C@@H]2C([H])([H])[N@H+]3[C@]2([H])[C@@]3([H])[C@]1([H])C([H])([H])[H],1.6243
train_752,[H]O/N=C(\C([H])([H])[H])[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C([H])([H])[H],1.0828
train_753,[H]O[C@@]1(C([H])([H])[H])C(=O)[C@@]2([H])[N@H+](C2([H])[H])C1([H])[H],2.2666
train_754,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],1.6205
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train_756,[H]C(=O)[C@@]12O[C@]1([H])[C@]1([H])O[C@]1([H])C2([H])[H],2.385
train_757,[H]N1C([H])([H])C(=O)[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.983
train_758,[H]C1=NC([H])([H])[C@@]2([H])[N@H+]3C([H])([H])[C@@]([H])(O1)[C@]32[H],0.8736
train_759,[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]12[H],0.9927
train_760,[H]C(=O)[C@@]12C(=O)N([H])[C@]1([H])C([H])([H])N2[H],4.8306
train_761,[H]C1([H])[C@]([H])(C(=O)[O-])[C@]2([H])[C@@]1([H])[C@]2([H])[N+]([H])([H])[H],16.3637
train_762,[H]C#CC1=C(C#N)C([H])([H])OC1([H])[H],3.1841
train_763,[H]N(C(=O)C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.1665
train_764,[H]ON[C@H]1C([H])([H])[C@]([H])(C(=O)C([H])([H])[H])C1([H])[H],2.6679
train_765,[H]C#CC#C[C@]([H])(C#C[H])C([H])=O,2.0231
train_766,[H][C+](NC1=NON=N1)OC([H])([H])[H],5.7164
train_767,[H]/N=C(/C#N)N1C([H])=C([H])C([H])([H])C1([H])[H],5.5961
train_768,[H]C(=O)N([H])C1=C(C([H])([H])[H])N([H])N=N1,1.7565
train_769,[H]N1[C@@]23C([H])([H])C([H])([H])[C@@]12C([H])([H])O[C@]3([H])C([H])([H])[H],1.5962
train_770,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@@]2(OC([H])([H])C2([H])[H])C1([H])[H],2.0197
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train_772,[H]N([H])C(=O)[C@]1([H])C(=O)OC1([H])[H],1.504
train_773,[H]N1N=C(N([H])[H])C(C([H])([H])OC([H])([H])[H])=N1,1.4651
train_774,[H]C1=C(N([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1=O,5.3679
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train_777,[H][N-]C1O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@]1([H])N([H])[H],2.0891
train_778,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C(=O)C#N)O1,2.5103
train_779,[H]C([H])([H])C1(C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[H])C1([H])[H],4.1572
train_780,[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])=O,2.2776
train_781,[H]C1=N[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])O1)C2([H])[H],2.2738
train_782,[H]C1([H])O[C@]2(C([H])([H])C1([H])[H])C([H])([H])[C@@]1([H])O[C@]12[H],1.2635
train_783,[H]C([H])([H])[C@]12C(=O)N3[C@]4([H])[C@@]3([H])[C@@]1([H])[C@]24[H],4.2168
train_784,[H]N([H])C1(C#N)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],2.8433
train_785,[H]C([H])([H])[N@@H+]1[C@@]2([H])[C@@]3([H])OC([H])([H])C([H])([H])[C@@]3([H])[C@@]12[H],2.1437
train_786,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]12[H],1.9858
train_787,[H]O[C@@]12C([H])([H])[C@@]3([H])C([H])([H])[C@@](O[H])(C1([H])[H])[C@]32[H],2.4682
train_788,[H]C#C[C@@]1(C([H])=O)N([H])[C@]1([H])C([H])([H])O[H],3.2284
train_789,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])C1([H])[H],4.2155
train_790,[H]C1=C([H])[C@]2([H])C([H])=C([H])[C@@]([H])(OC2([H])[H])C1([H])[H],1.2543
train_791,[H]OC([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],4.436
train_792,[H]N1C([H])([H])[C@]12C([NH2+]C([H])([H])[H])OC2([H])[H],1.0029
train_793,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],1.4581
train_794,[H]O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC1([H])[H],2.8305
train_795,[H]OC([H])([H])[C@@]1(O[H])C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])[H],3.0949
train_796,[H]O[C@]1([H])C([H])=C([H])C(=O)[C@]([H])(O[H])C1([H])[H],4.1978
train_797,[H]C1([H])O[C@]2(C([H])([H])C2([H])[H])[C@]2(C1([H])[H])C([H])([H])C2([H])[H],1.345
train_798,[H]C1=NC(C([H])([H])[H])=C([H])C([H])=C1C([H])([H])[H],1.9275
train_799,[H][N-]C1O[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])O[C@]123,3.5477
train_800,[H]C#CC([H])([H])OC1=C([H])N([H])N=C1[H],1.0386
train_801,[H]O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C@@]21[H],0.9882
train_802,[H]C1=C([H])[C@@]2([H])C(=C([H])C([H])([H])C2([H])[H])C1([H])[H],0.1725
train_803,[H][N-]C1ON[CH+](C([H])([H])[H])C([H])=C1N([H])[H],3.9375
train_804,[H]C#C[C@@]1(C([H])([H])C([H])([H])O[H])C([H])([H])[C@]1([H])C([H])([H])[H],0.9765
train_805,[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H],1.3944
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train_807,[H]C1([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]23O[C@@]1([H])C3([H])[H],1.9711
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train_829,[H]C1([H])[C@]([H])(C#N)[C@]2(C#N)O[C@]12[H],5.572
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train_874,[H]C([H])([H])[N@@H+]1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C#N,4.3133
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train_881,[H]N1C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C#N,4.8329
train_882,[H]O[C@]12C([H])([H])[C@@]1([H])OC([H])([H])[C@@]2([H])C#N,2.0032
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train_890,[H][C+]1[NH2+]C2(C([H])([H])O1)C([H])([H])C([H])([H])C2([H])[H],1.3834
train_891,[H][N-]C1OC([H])([H])[C@@]2(C#N)C([H])([H])[C@@]12[H],2.577
train_892,[H]C(=O)C1=C(N([H])[H])ON=C1N([H])[H],3.3706
train_893,[H]C1=N[C@@]([H])(C#N)C([H])=C([H])C([H])([H])O1,3.8729
train_894,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],1.4552
train_895,[H]C1=NN([H])C2=C1C([H])=C([H])[C@]2([H])C([H])([H])[H],2.6403
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train_898,[H]O[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]1([H])C#N,4.8088
train_899,[H]C1([H])[C@]2([H])C(=O)[C@@]1(C#N)C2([H])[H],4.9793
train_900,[H]C([H])([H])OC(=O)[C@@]1(C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],2.9141
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train_906,[H]C(=O)C([H])([H])OC(C([H])=O)(C([H])([H])[H])C([H])([H])[H],1.2105
train_907,[H]O[C@@]([H])(C1=C([H])N([H])C(N([H])[H])=C1[H])C([H])([H])[H],2.723
train_908,[H]O[C@@]1([H])[C@@]2(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12O[H],2.4046
train_909,[H]C1=C([H])N([H])C(=O)C([H])([H])OC1=O,4.5417
train_910,[H]C(=O)C1=NN=C(N([H])[H])C([H])=N1,6.9393
train_911,[H]C#CC1=C(O[H])N=C(C([H])([H])[H])N1[H],2.8694
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train_913,[H]C1([H])[N@H+]2[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]3([H])O[C@@]3([H])[C@]21[H],1.0615
train_914,[H]OC1(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.6595
train_915,[H]OC1=C(C([H])([H])[H])C([H])=C(C([H])([H])[H])N=C1[H],3.4745
train_916,[H]C(=O)N1C([H])=C([H])C([H])=C1C([H])([H])[H],2.7373
train_917,[H]C1=C([H])[C@]2([H])C([H])([H])O[C@]13C([H])([H])O[C@@]32[H],1.1448
train_918,[H]C#CC([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H],4.783
train_919,[H]C([H])([H])[C@@]12[N@H+]3[C@@]4([H])[C@]5([H])[N@@H+]([C@@]51[H])[C@]2([H])[C@@]34[H],0.2275
train_920,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[H],1.8138
train_921,[H]C1([H])[C@]2([H])[C@]3([H])OC(=O)[C@@]1([H])C([H])([H])[C@@]32[H],4.5151
train_922,[H]C1=NN(C([H])([H])[H])N=C(F)C1=O,4.7014
train_923,[H]C#C[C@]([H])(O[H])C([H])([H])C(=O)OC([H])([H])[H],2.6693
train_924,[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],2.0993
train_925,[H]C#C[C@]1([H])N([H])[C@]1([H])C([H])([H])O[C+]([H])[N-][H],3.4665
train_926,[H]O[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])C2([H])[H],1.2259
train_927,[H]O[C@]1([H])C(=O)[C@]([H])(O[H])[C@@]12OC2([H])[H],1.0195
train_928,[H]OC([H])([H])C([H])(N([H])C(=O)N([H])[H])C([H])([H])O[H],1.311
train_929,[H]C1([H])[C@]2([H])O[C@]([H])(C#N)[C@]12C#N,3.4688
train_930,[H]C1([H])O[C@]2([H])C([H])([H])OC(=O)O[C@]12[H],4.3797
train_931,[H]C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]2([H])C([H])([H])[H],0.0183
train_932,[H]O[C@]1([H])C(=O)[C@@]2([H])O[C@]1([H])C([H])=C2[H],1.4512
train_933,[H]O[C@@]([H])(C#N)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.5638
train_934,[H]OC([H])([H])C1([C@]2([H])OC2([H])[H])C([H])([H])OC1([H])[H],4.5202
train_935,[H]OC1=C([H])OC(N2C([H])([H])C2([H])[H])=N1,2.1578
train_936,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@]1([H])[C@]2([H])C([H])([H])[H],1.6941
train_937,[H]OC([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],1.4252
train_938,[H]OC([H])([H])[C@]1([H])[C@]([H])(C([H])=O)[C@]2([H])N([H])[C@@]21[H],4.7309
train_939,[H]C(=O)[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.5536
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train_941,[H]C(=O)[C@@]1([H])OC([H])([H])C([H])=C1[H],3.2989
train_942,[H]C1=NN([H])C(N([H])[H])=C1C([H])([H])C([H])([H])C([H])([H])[H],3.17
train_943,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])C([H])([H])[H],1.0042
train_944,[H]C(=O)[C@@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.0497
train_945,[H][C+]1[NH2+][C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])O1,1.7742
train_946,[H][N-]C1OC(=O)[C@]([H])(O[H])[C@]1([H])O[H],1.7746
train_947,[H]C1([H])C([H])([H])[C@]23OC([H])([H])[C@]([H])(C2=O)[C@]13[H],2.8157
train_948,[H]N1C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])O[C@]1([H])C#N,5.1493
train_949,[H]C1([H])O[C@@]([H])([C@@]2(C([H])([H])[H])OC2([H])[H])C1([H])[H],3.2829
train_950,[H]N1C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,3.8835
train_951,[H]OC([H])([H])C([H])([H])C1(C([H])([H])C([H])=O)C([H])([H])C1([H])[H],2.4944
train_952,[H]OC([H])([H])[C@]1([H])C([H])=C([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.4041
train_953,[H]N(C1=NC(C([H])([H])[H])=NO1)C([H])([H])[H],2.9722
train_954,[H]C1=C([H])[C@@]2([H])O[C+]([H])[NH2+][C@@]2([H])C1([H])[H],1.6762
train_955,[H]C(=O)OC1=NOC([H])=C1[H],3.973
train_956,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]12[H],2.1587
train_957,[H]C1([H])C(=O)N(C([H])([H])C2([H])C([H])([H])C2([H])[H])C1([H])[H],3.5717
train_958,[H]O[C@@]1(C([H])([H])[H])C([H])([H])O[C@]1([H])C#CC([H])([H])[H],2.6538
train_959,[H]O[C@@]1([H])C([H])=C([H])[C@@]2(O[H])C([H])([H])O[C@@]12[H],2.4798
train_960,[H]C(=O)C1=C([H])C([H])=C([H])C([H])=N1,3.5652
train_961,[H]C1=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]2([H])C12C([H])([H])C2([H])[H],0.2385
train_962,[H]C1=N[C@]2(C([H])([H])[H])C(=O)[C@]([H])(N1[H])C2([H])[H],4.0784
train_963,[H]C1=C([H])C(C([H])([H])[H])=C(C([H])([H])OC([H])([H])[H])O1,1.1884
train_964,[H]OC([H])([H])[C@@]([H])(C#N)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.3991
train_965,[H]C1=C([H])N([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C1=O,5.3449
train_966,[H]C(=O)C([H])([H])C(=O)[C@]1([H])OC([H])([H])C1([H])[H],2.2891
train_967,[H]C1=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])=C1[H],0.6631
train_968,[H]N1C(=O)C([H])([H])N([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.8663
train_969,[H]C1=C([H])[C@@]2(C#N)C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H],4.5754
train_970,[H]OC([H])([H])C1[NH2+][C@@]([H])(C([H])([H])[H])C([H])([H])O1,3.1278
train_971,[H]C#C/C(=N\O[H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],1.2955
train_972,[H]C1([H])O[C@@]([H])(C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C1([H])[H],1.5649
train_973,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],3.0164
train_974,[H]/C1=C(\C([H])([H])[H])C([H])([H])[C@]2([H])[C@]3([H])O[C@]3([H])[C@]12[H],1.4998
train_975,[H]C(=O)[C@]12C([H])([H])[C@@]1(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]21[H],2.9961
train_976,[H]C([H])([H])C([H])([H])[C@]12O[C@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],1.5681
train_977,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H],1.2569
train_978,[H]C(=O)[C@@]12[N@@H+](C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],3.0783
train_979,[H]N(C([H])([H])C#N)[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],4.606
train_980,[H]C([H])([H])OC([H])([H])C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.1003
train_981,[H]C1([H])C(=O)O[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],4.2758
train_982,[H]O[C@@]12C([H])([H])[C@@]3([H])[C@]([H])(C#N)[C@]1([H])[C@]32[H],4.1363
train_983,[H]C(=O)C(=O)C#CC([H])([H])C([H])([H])[H],2.814
train_984,[H]C(=O)C([H])([H])[C@@]12O[C+]([H])[NH2+][C@]1([H])C2([H])[H],1.0725
train_985,[H]C1([H])OC([H])([H])[C@]2(C([H])([H])[H])O[C@@]1([H])[C@]2([H])C([H])([H])[H],1.4473
train_986,[H]C([H])([H])C(=O)[C@@]1([H])[N@H+]2C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],3.8907
train_987,[H]N1C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C(F)(F)F,2.9586
train_988,[H]C(=O)N([H])C1=NOC(N([H])[H])=N1,5.6828
train_989,[H]C1=C2C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]23[H],0.4948
train_990,[H]C#C[C@]1([H])O[C@]1([H])C([H])([H])C([H])=O,2.8328
train_991,[H]N([H])C(=O)N([H])C(=O)N([H])C([H])([H])[H],5.9575
train_992,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]2([H])[N@H+](C2([H])[H])[C@]1([H])C([H])([H])[H],1.4253
train_993,[H]C([H])([H])C(=O)C([H])([H])N1C(=O)C([H])([H])C1([H])[H],3.7393
train_994,[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]12[H],1.8083
train_995,[H]OC1=NC(C([H])([H])C([H])([H])C([H])([H])[H])=C([H])O1,2.505
train_996,[H]C#C[C@]1([H])OC(=O)OC1[N-][H],2.6164
train_997,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C+]([H])[NH2+][C@]12[H],1.0857
train_998,[H]C#C[C@@]12O[C@]([H])(C([H])=O)[C@]1([H])C2([H])[H],3.5782
train_999,[H]C([H])([H])C([H])([H])[N@@H+]1C2(C([H])([H])OC2([H])[H])[C@]1([H])C([H])([H])[H],2.053
train_1000,[H]O[C@@]1(C([H])([H])[H])C(=O)[C@]2([H])C([H])([H])[C@@]21[H],2.4149
train_1001,[H]C#CC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.8513
train_1002,[H][N-][C+]([H])O[C@]12C([H])([H])[N@@H+]3[C@]([H])(C1([H])[H])[C@@]32[H],2.7103
train_1003,[H]C([H])([H])C#C[C@@]12OC([H])([H])[C@]1([H])OC2([H])[H],2.1025
train_1004,[H]C1=C([H])C([H])([H])/C2=N/C(C([H])([H])[H])=N\N12,2.6848
train_1005,[H]ONC1C([H])=C(N([H])[H])C(=O)C1([H])[H],2.4773
train_1006,[H]C([H])([H])N1C(=O)[C@]2([H])C([H])([H])OC([H])([H])[C@]12[H],3.7875
train_1007,[H]C#C[C@]1([H])[C@]2([H])O[C@@]1([H])[C@]1([H])O[C@]21[H],0.581
train_1008,[H]C1=N[C@@]([H])([C@]2([H])N([H])C2([H])[H])C([H])([H])C([H])([H])O1,2.6945
train_1009,[H]C([H])([H])C(=O)C1[NH2+][C@@]([H])(C([H])([H])[H])C([H])([H])O1,3.0402
train_1010,[H]C#C[C@@]12[N@@H+](C1([H])[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H],2.1199
train_1011,[H]N1[C@@]2([H])[C@]3(C([H])([H])O[C@]3([H])C([H])([H])[H])C([H])([H])[C@@]12[H],2.6543
train_1012,[H]OC([H])([H])[C@]12C([H])([H])C([H])=C([H])[C@@]1([H])[C@@]2([H])O[H],1.6736
train_1013,[H]O[C@@]1(C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[H])C1([H])[H],3.1112
train_1014,[H]C([H])([H])[C@]1([H])[N@H+]([C@]23C([H])([H])[C@]([H])(C2([H])[H])C3([H])[H])C1([H])[H],1.1465
train_1015,[H]N([H])C(=O)[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.212
train_1016,[H]O[C@]12C([H])([H])[C@](OC([H])([H])[H])(C1([H])[H])C2([H])[H],1.1644
train_1017,[H]O[C@@]1([H])C([H])([H])O[C@@]1(C#N)C([H])=O,2.5283
train_1018,[H]O[C@]([H])(C([H])([H])[H])[C@@]12N([H])[C@]1([H])C([H])([H])C([H])([H])C2([H])[H],2.2962
train_1019,[H]C([H])([H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,1.2009
train_1020,[H]C1([H])[N@H+]2[C@@]3([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]23[H],2.876
train_1021,[H]O[C@]1([H])C(=O)N([H])C([H])([H])C1([H])[H],3.7646
train_1022,[H]C1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@@]2([H])[C@]3([H])C1([H])[H],2.2343
train_1023,[H]C#C[C@@]1(O[H])C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])[H],1.7552
train_1024,[H]C#CC1=NOC([H])=C([H])C1=O,1.9444
train_1025,[H]C([H])([H])[N@@H+]1C([H])([H])[C@@]([H])(C#N)C12C([H])([H])C2([H])[H],4.5475
train_1026,[H]O[C@@]12C([H])([H])[C@@]3([H])C([H])=C([H])C([H])([H])[C@]1([H])[C@]32[H],1.227
train_1027,[H]C#CC1=C(N([H])[H])N([H])C([H])=C1N([H])[H],2.7072
train_1028,[H]C1=C([H])[C@@]2([H])C([H])([H])N3C(=O)[C@]1([H])[C@]32[H],3.7107
train_1029,[H]N1[C@@]2([H])[C@]3([H])[N@H+](C([H])([H])C([H])([H])[H])[C@]3([H])[C@@]12C([H])([H])[H],0.5717
train_1030,[H]C(=O)N1C([H])=C([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],3.9352
train_1031,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])C#N,2.8675
train_1032,[H]OC1=C(C([H])([H])[H])N=C(N([H])C([H])([H])[H])N1[H],2.0752
train_1033,[H]C#C[C@]1([H])OC([H])([H])C([H])([H])C([H])=C([H])C1([H])[H],1.0126
train_1034,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C1([H])[H],2.9283
train_1035,[H]C([H])(C#N)[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],4.2164
train_1036,[H]OC([H])([H])C([H])([H])[C@]12OC([H])([H])[C@@]1(O[H])C2([H])[H],2.1909
train_1037,[H]C#C[C@@]1([H])OC([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.6931
train_1038,[H]C1=C([H])N(C([H])([H])[H])C(=O)C(=O)N1[H],6.3729
train_1039,[H]C(=O)[C@@]1([H])C([H])=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],3.0426
train_1040,[H]C#CC([H])([H])[C@](C#C[H])(O[H])C([H])([H])O[H],2.0655
train_1041,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C#N,4.2929
train_1042,[H]C#C[C@]1(C#N)OC1([H])[H],3.7991
train_1043,[H]C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])O[C@@]213,1.6225
train_1044,[H]C(=O)[C@]1([H])N([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])O[C@]21[H],1.0174
train_1045,[H]C1([H])O[C@@]([H])([C@@]2([H])C([H])([H])[C@@]3([H])O[C@]32[H])C1([H])[H],2.6371
train_1046,[H]N1[C@@]2([H])[C@]1([H])[C@@]1([H])[C@@]([H])(C#N)O[C@@]21[H],5.7019
train_1047,[H]C1([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]1([H])O[C@]23[H],1.305
train_1048,[H]N1C(=O)C([H])([H])C(=O)C([H])([H])C1=O,1.9989
train_1049,[H]C1=C(C(=O)N([H])[H])OC(N([H])[H])=N1,5.2964
train_1050,[H]O[C@]12C([H])([H])[C@@]1([H])[C@]1([H])[N@H+](C([H])([H])[H])[C@@]12C([H])([H])[H],1.7664
train_1051,[H]C1([H])C([H])([H])C12OC(=O)[C@]1([H])C([H])([H])[C@]21[H],4.3999
train_1052,[H]C1([H])[NH2+][C@@H]2O[C@]([H])(C([H])([H])[H])[C@]2([H])C1=O,2.5029
train_1053,[H]O[C@@]1([H])C([H])=C([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C1([H])[H],2.0969
train_1054,[H]OC([H])([H])[C@]1([H])C2(C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],1.1996
train_1055,[H]/N=C(\[H])N1C(=O)OC([H])([H])[C@]1([H])C([H])([H])[H],6.5303
train_1056,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H],1.5014
train_1057,[H]C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]([H])(C([H])([H])C#N)C2([H])[H],5.4384
train_1058,[H][C+]1[NH2+][C@]2([H])[C@]([H])(N([H])[H])[C@]2(C#N)N1[H],4.1249
train_1059,[H]ONC1C([H])([H])[N@H+]2C([H])([H])[C@@]3([H])[C@]1([H])[C@@]23[H],1.0415
train_1060,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C#CC([H])=O,3.9822
train_1061,[H]C(=O)C([H])([H])C([H])([H])OC(=O)C([H])([H])[H],2.7282
train_1062,[H]N1C([H])([H])[C@]2(C#N)[N@@H+]3C([H])([H])[C@]3([H])[C@]12[H],4.3755
train_1063,[H]C#CC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.7578
train_1064,[H]C1=C(C([H])([H])[H])[C@@]2(OC2([H])[H])C(=O)N1[H],4.0444
train_1065,[H]OC1=C(O[H])N(C([H])([H])[H])C(O[H])=C1[H],1.6204
train_1066,[H]C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],0.2259
train_1067,[H]OC([H])([H])C([H])([H])OC([H])([H])C#CC#N,4.7961
train_1068,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]12[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],0.4696
train_1069,[H]OC([H])([H])C1=C([H])C(C#N)=NN1[H],7.9688
train_1070,[H][N-]C1=[N+]([H])C([H])=C(N([H])[H])OC1=O,3.9589
train_1071,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@@]1([H])O[C@]2([H])C1([H])[H],1.5661
train_1072,[H][N-][C+]([H])OC1=NC(C([H])([H])[H])=C([H])N1[H],2.2515
train_1073,[H]O[C@]12C(C([H])([H])[H])(C([H])([H])[H])C(=O)[C@@]1([H])C2([H])[H],2.3745
train_1074,[H]/N=C(\[H])N(C([H])=O)C(=O)OC([H])([H])[H],4.058
train_1075,[H]N(C(=O)N([H])C([H])([H])[H])C(=O)C([H])([H])C([H])([H])[H],6.0932
train_1076,[H]C(=O)[C@@]1([H])N(C([H])([H])[H])C(=O)N([H])C1([H])[H],2.3109
train_1077,[H]O/N=C(/C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],1.4322
train_1078,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.1467
train_1079,[H]C1=C(C([H])([H])[H])N([H])C([H])=C1N([H])C([H])([H])C([H])([H])[H],1.3758
train_1080,[H]C1=C([H])/C2=C([H])/C([H])=N\N2N=N1,4.7068
train_1081,[H]OC([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H],0.3898
train_1082,[H]C1=C([H])[C@@]([H])([C@]2([H])N([H])C2([H])[H])C(=O)N1[H],3.2268
train_1083,[H]N1N=C(OC([H])([H])[H])C(C([H])([H])[H])=C1C([H])([H])[H],1.9584
train_1084,[H]C1([H])[NH+]2C([H])([H])C1(C1([H])C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],2.0364
train_1085,[H]C1=C([H])C(O)=C(/[N+]([H])=C(\[H])N([H])[H])O1,6.2348
train_1086,[H]C#C[C@]1([H])OC([H])([H])C([H])=C1C([H])=O,3.3442
train_1087,[H]C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.309
train_1088,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C2([H])[H],1.9113
train_1089,[H][N-]C1=C([H])N=[N+]([H])N=C1[H],2.3366
train_1090,[H][C+]1N=[N+](C([H])([H])[H])C2=NN=NN21,4.8048
train_1091,[H]C1=C(N([H])[H])C([H])=C(N([H])[H])C([H])=C1N([H])[H],1.0027
train_1092,[H]C1=C(F)C(F)=C([H])C(F)=N1,1.0718
train_1093,[H]N1C([H])([H])[C@@]12C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@]12[H],2.1414
train_1094,[H]O[C@]1(C([H])([H])OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.8757
train_1095,[H]C1=C([H])C([H])([H])C([H])([H])[C@]2(OC2([H])[H])C1=O,4.6324
train_1096,[H]C([H])([H])C123OC145C([H])([H])O[C@]([H])([C@@]24[H])[C@]35[H],1.4298
train_1097,[H]C([H])([H])[C@]1([H])O[C@]2(C1([H])[H])C([H])([H])[C@@]1([H])O[C@]12[H],0.9899
train_1098,[H]C1=C(C([H])([H])C([H])([H])[N+]([H])([H])[H])NOC1=O,20.9824
train_1099,[H]C1([H])O[C@@]12C(=O)[C@@]1([H])O[C@@]1([H])C2([H])[H],3.0865
train_1100,[H]OC([H])([H])C1=C(C([H])([H])[H])C(N([H])[H])=NO1,2.8014
train_1101,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],1.2267
train_1102,[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])C([H])([H])OC([H])([H])[C@@]12[H],2.0621
train_1103,[H]N1[C@]([H])(C(=O)C([H])([H])OC([H])([H])[H])[C@]1([H])C([H])([H])[H],3.6795
train_1104,[H]OC([H])([H])C(=O)C1=C([H])N=C([H])N1[H],0.9591
train_1105,[H]N1[C@H](C(F)(F)F)[NH2+]C([H])([H])C1([H])[H],3.4817
train_1106,[H][N-][C@@H]1C(=O)N([H])C([H])=C([H])C([H])([H])N1[H],4.6184
train_1107,[H]C1([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],2.6579
train_1108,[H]OC([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H],2.8374
train_1109,[H]OC([H])([H])[C@@]1([H])[C@@]([H])(O[H])[C@@]1(C#N)O[H],4.4859
train_1110,[H]N1C([H])([H])[C@]1(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.8327
train_1111,[H]C1([H])[NH2+][C@@H]2OC([H])([H])[C@@]3([H])[N@@H+]2[C@@]3([H])C1([H])[H],3.7983
train_1112,[H]N([H])C(=O)N([H])C([H])([H])[C@@]1(C([H])([H])[H])OC1([H])[H],2.0498
train_1113,[H]C1=C(C([H])([H])[H])N([H])C(N([H])[H])=NC1=O,8.0577
train_1114,[H]C#C[C@@]1(C([H])([H])OC([H])([H])[H])N([H])C1([H])[H],1.3514
train_1115,[H]C#CC([H])([H])[C@@]1(C([H])=O)N([H])C1([H])[H],2.1026
train_1116,[H]C(=O)N([H])[C@]12C([H])([H])[C@]3([H])C14([H])OC324[H],1.8562
train_1117,[H]OC([H])([H])C([H])([H])C(=O)N1C([H])([H])[C@]1([H])C([H])([H])[H],1.8735
train_1118,[H]C1=NC(N([H])[H])=C(N([H])[H])N([H])C1=O,4.9298
train_1119,[H]C(=O)C1=C(N([H])[H])N([H])C([H])=C1C([H])([H])[H],4.3772
train_1120,[H]C(=O)[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]12OC([H])([H])[H],1.7016
train_1121,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])=O)C([H])([H])C([H])([H])[H],3.2234
train_1122,[H]OC([H])([H])C(=O)[C@]1([H])OC([H])([H])C1([H])[H],3.4037
train_1123,[H]OC([H])([H])C([H])([H])OC1=C([H])N([H])N=N1,3.6069
train_1124,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],0.6965
train_1125,[H]O[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[H],1.5904
train_1126,[H]C#CC([H])([H])N([H])/C(=N\[H])C(=O)N([H])[H],1.3318
train_1127,[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])C1=O,3.9832
train_1128,[H]C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.7181
train_1129,[H]C#CC([H])([H])OC(=O)N([H])C([H])([H])[H],2.2547
train_1130,[H]C(=O)[C@]([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.8038
train_1131,[H]ON[C@@H]1[C@@]2([H])[N@H+]3C([H])([H])[C@]1(O[H])[C@]32[H],1.4764
train_1132,[H]C([H])([NH+]1C([H])([H])C1([H])[H])C(F)(F)F,2.6076
train_1133,[H]C#CC([H])([H])OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.1912
train_1134,[H]C1=C(C([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C1N([H])[H],1.4584
train_1135,[H][N-]C(OC([H])([H])C([H])=O)C(=O)C([H])([H])[H],2.0091
train_1136,[H]OC([H])([H])[C@]1(O[H])[C@@]2([H])C([H])([H])[C@]1([H])C2([H])[H],2.3896
train_1137,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1(C#N)C([H])([H])[H],4.1443
train_1138,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@@]12C([H])=O,2.4792
train_1139,[H]N([H])C(=O)C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],0.6232
train_1140,[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],2.8247
train_1141,[H]OC([H])([H])C1=C([H])N(C([H])([H])[H])C([H])=C1C([H])([H])[H],0.4862
train_1142,[H]/N=C(/C([H])=O)N1C([N-][H])C([H])([H])C1([H])[H],4.466
train_1143,[H]C(=O)C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])C#N,3.0298
train_1144,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])[H],0.296
train_1145,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)[C@]1([H])N2[H],3.8254
train_1146,[H]C1([H])C([H])([H])C12[C@]1([H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]23[H],0.2186
train_1147,[H]OC([H])([H])C1=C([H])N=C(C([H])([H])C([H])([H])[H])O1,1.907
train_1148,[H]OC([H])([H])[C@@]1(C([H])=O)C([H])([H])[C@@]1([H])C#N,3.6047
train_1149,[H]C#CC([H])([H])C1=C([H])C([H])=NC([H])=C1[H],2.2913
train_1150,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])[H])[C@]1(C([H])([H])[H])N([H])[C@@]12[H],1.897
train_1151,[H]C([H])([H])C1=N[C@]2([H])C(=O)[C@]([H])(O1)C2([H])[H],2.8036
train_1152,[H]C1=NN([H])C(N([H])C([H])([H])C([H])([H])C([H])([H])[H])=N1,4.4711
train_1153,[H]C#C[C@]1([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],0.9329
train_1154,[H]C(=O)C1=C(C([H])([H])[H])N=C(C([H])([H])[H])N1[H],1.6874
train_1155,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.2843
train_1156,[H][N-][C@H]1OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],3.308
train_1157,[H]C#CC([H])([H])C([H])([H])[C@@]1([H])OC([H])([H])C([H])=C1[H],1.9857
train_1158,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])[C@](O[H])(C([H])([H])[H])[C@@]21[H],1.3909
train_1159,[H]C#C[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H],1.8067
train_1160,[H]O[C@]1([H])[C@]([H])(C#N)O[C@@]1([H])C([H])=O,2.4043
train_1161,[H]C1=C([H])C([H])([H])N2/C([H])=N\C(C([H])([H])[H])=C\12,3.4524
train_1162,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])OC12C([H])([H])C2([H])[H],1.4328
train_1163,[H]C#CC1=C(C([H])([H])O[H])N([H])C([H])=N1,4.5689
train_1164,[H][N-][C+]([H])O[C@]1([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],2.7897
train_1165,[H][N-][C@H]1[N@@H+]2[C@]3([H])C([H])([H])[C@@]1(O[H])[C@]23C([H])([H])[H],2.0341
train_1166,[H]C1=NC(=O)N=C([H])N1C([H])([H])[H],8.5351
train_1167,[H]C([H])([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0233
train_1168,[H]C(=O)OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C#N,3.6833
train_1169,[H]C(=O)C([H])([H])[NH2+][C+]([H])OC([H])([H])C([H])([H])C([H])([H])[H],4.358
train_1170,[H]C(=O)C#C[C@]1([H])OC([H])([H])C1([H])[H],3.2922
train_1171,[H]C1=C(N([H])[H])N=C(C#N)N1[H],5.675
train_1172,[H]O[C@@]1([H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.8025
train_1173,[H]C1=C([H])[C@@]23C([H])([H])OC([H])([H])[C@]2(C1([H])[H])C3([H])[H],1.5644
train_1174,[H]OC1=C(N([H])[H])N(C([H])([H])[H])C(O[H])=C1[H],1.4759
train_1175,[H]C1=C([H])[C@@]2(C([H])([H])[H])/C([H])=C(/[H])C([H])([H])[C@@]2([H])C1([H])[H],0.1921
train_1176,[H][N-]C1OC([H])([H])[C@@]1(C#CC([H])([H])[H])O[H],2.2458
train_1177,[H]C1=NN2C(=C1N([H])[H])C([H])([H])C2([H])[H],3.025
train_1178,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])[N@@H+]2C([H])([H])[C@]2([H])C1([H])[H],1.7486
train_1179,[H]OC1=C([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])N1[H],0.819
train_1180,[H]O[C@]12C([H])=C([H])[C@@]3(OC([H])([H])[C@@]31[H])C2([H])[H],2.1224
train_1181,[H]C([H])([H])C#C[C@]1([H])[N@H+](C2([H])C([H])([H])C2([H])[H])C1([H])[H],1.4914
train_1182,[H]OC([H])([H])[C@]1([H])C([H])=C([H])[C@@]2([H])[N@@H+]1[C@@]2([H])C([H])([H])[H],2.6094
train_1183,[H]C1([H])C([H])([H])C1([H])[C@]1([H])[N@@H+]2[C@]3([H])C([H])([H])[C@]3([H])[C@@]21[H],1.5513
train_1184,[H]C(=O)C([H])([H])O[C@]1([H])C(=O)OC1([H])[H],3.7915
train_1185,[H]C1=C(N([H])C([H])([H])[H])C(N([H])[H])=NN1C([H])([H])[H],1.5661
train_1186,[H]/N=C(/OC([H])([H])[H])N([H])C(=O)C([H])([H])[H],4.0249
train_1187,[H][N-]C1=[N+]([H])C(=O)OC(N([H])[H])=C1[H],2.7862
train_1188,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H],2.4203
train_1189,[H]C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.0975
train_1190,[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])=O,5.4458
train_1191,[H]C1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O,2.9446
train_1192,[H]O[C@]1([H])C2=C([H])C([H])=NN2C([H])([H])C1([H])[H],1.3632
train_1193,[H][N-][C+]([H])O[C@]1([H])OC([H])([H])C([H])([H])[C@]1([H])O[H],1.034
train_1194,[H]OC([H])([H])[C@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.4968
train_1195,[H]C([H])([H])C([H])([H])N1C(=O)N2C([H])([H])[C@]2([H])C1([H])[H],4.6656
train_1196,[H][N-]C1C(=O)C([H])=C(C([H])([H])[H])C([H])([H])N1[H],5.8305
train_1197,[H]C(=O)[C@@]12OC([H])([H])[C@]1(C#N)C2([H])[H],3.4133
train_1198,[H]C([H])([H])[C@@]1([H])O[C@]2([H])[C@@]1([H])C(=O)[C@]2([H])C([H])([H])[H],1.9237
train_1199,[H]O[C@@]1([H])[C-]([H])[C@H]2C([H])=C([H])[C@]3([H])[C@@]2([H])[C@]13[H],1.6577
train_1200,[H]C1([H])[C@@]2([H])O[C@@]2([H])[C@@]2([H])[C@@]([H])(C#N)[C@@]12[H],5.8309
train_1201,[H]C1=C(C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],3.6847
train_1202,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H],0.1356
train_1203,[H]C(=O)[C@]1([H])[C@]([H])(C#N)N([H])[C@]1([H])C([H])([H])[H],5.3418
train_1204,[H]O[C@]1([H])C(=O)C([H])([H])N([H])[C@]1([H])C([H])([H])[H],2.1652
train_1205,[H]C(=O)C1=NC(C([H])([H])[H])=C([H])O1,3.6216
train_1206,[H]O[C@]1([H])C2=C(N=C([H])N2[H])N([H])C1([H])[H],3.1675
train_1207,[H][N-]C1O[C@]2([H])[C@]([H])(O[H])[C@@]1([H])[C@@]2([H])O[H],3.3705
train_1208,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]1([H])C([H])([H])[H],4.1349
train_1209,[H]OC([H])([H])C1=C([H])C([H])=NN1C([H])=O,5.0557
train_1210,[H]C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@]2([H])[C@]2([H])C([H])([H])[C@]12[H],1.6891
train_1211,[H]N1[C@@]2([H])C([H])([H])C(C([H])([H])[H])=C(C#N)[C@@]12[H],4.9718
train_1212,[H]ONC1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])=O,2.3691
train_1213,[H]C1=C([H])[C@]2(C(=O)C1=O)N([H])C2([H])[H],5.9996
train_1214,[H]N([H])[C@]1(C#N)C(=O)O[C@]1([H])C([H])([H])[H],4.2002
train_1215,[H]N(C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H])C([H])([H])[H],3.3645
train_1216,[H]C([H])([H])N1C(=O)N(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],3.5485
train_1217,[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])[C@]21[H],4.743
train_1218,[H]OC1=NC([H])=C(C#N)N1C([H])([H])[H],4.21
train_1219,[H]OC([H])([H])C([H])([H])N1C([H])=C([H])C([H])=C1[H],1.9919
train_1220,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[H],0.0814
train_1221,[H]N1C([H])([H])[C@@]12C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C2([H])[H],1.2689
train_1222,[H]O[C@@]1([H])C([H])([H])OC([H])=N[C@@]([H])(C([H])([H])[H])C1([H])[H],1.9415
train_1223,[H]C#C[C@@]12[C@@]3([H])[N@H+]4[C@]1([H])[C@@]4([H])[C@]2([H])C3([H])[H],1.4084
train_1224,[H]N1[C@@]2([C@@]3([H])[N@@H+](C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])[C@@]12[H],2.0794
train_1225,[H][C-]1[C@H]2[C@@]([H])(C([H])([H])C([H])([H])[H])[N@H+]3[C@@]([H])(C1([H])[H])[C@@]23[H],0.7779
train_1226,[H]O[C@@]1([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]12[H],1.3323
train_1227,[H]C#C[C@]([H])(C([H])=O)N([H])C([H])([H])C([H])([H])O[H],2.1264
train_1228,[H]O[C@@]([H])(C([H])([H])C#N)[C@]([H])(C#N)N([H])[H],5.1434
train_1229,[H]C(=O)N([H])C1=NOC([H])=C1[H],0.619
train_1230,[H]C(=O)[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H],2.3991
train_1231,[H][N-]C1O[C@@]2([H])C(=O)O[C@]1([H])C2([H])[H],3.8318
train_1232,[H]C1=NN2C(=N1)C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],3.8903
train_1233,[H]C1([H])[C@@]2([H])C([H])([H])[C@@]3([H])OC([H])([H])[C@@]3([H])[C@@]12[H],1.7408
train_1234,[H]C([H])([H])O[C@@]12[C@@]3([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]32[H],0.8813
train_1235,[H]OC1=NOC(=O)C(C([H])([H])[H])=C1[H],4.2014
train_1236,[H]N(C1=NC([H])([H])C([H])([H])OC1=O)C([H])([H])[H],2.0439
train_1237,[H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@@]2([H])C([H])([H])[C@]21[H],1.3625
train_1238,[H]C1([H])C([H])([H])C1([H])OC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.0112
train_1239,[H]C([H])([H])[C@@]([H])(C#N)[N@H+]1C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],4.193
train_1240,[H]OC([H])([H])C1(N([H])C([H])=O)C([H])([H])OC1([H])[H],3.2926
train_1241,[H]N1C(=O)C([H])([H])[C@]2([H])[C@H]1[NH2+]C([H])([H])C2([H])[H],2.5077
train_1242,[H]C1=C([C@@]2([H])[N@@H+](C([H])([H])[H])C2([H])[H])ON=N1,2.8472
train_1243,[H]C(=O)N([H])C1(C#N)C([H])([H])C([H])([H])C1([H])[H],5.3366
train_1244,[H]C(=O)C([H])([H])[N@@H+]1[C@]([H])(C#N)[C@]1([H])C([H])([H])[H],4.8283
train_1245,[H]O[C@@]1([H])C([H])([H])/C([H])=C2/[C@@]3([H])O[C@@]3([H])[C@]21[H],2.6317
train_1246,[H]C1([H])O[C@]2([H])[C@@]3([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C1([H])[H],1.2631
train_1247,[H]OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,3.531
train_1248,[H]C([H])([H])O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],2.1564
train_1249,[H]C(=O)N1C([H])=C([H])C([H])([H])C([H])=C([H])C1([H])[H],3.8359
train_1250,[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.3454
train_1251,[H]C#C[C@]1([H])[C@]2([H])[C@@]3([H])C([H])=C([H])[C@]2([H])[C@@]13[H],0.6722
train_1252,[H]C1=NC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O1,2.3096
train_1253,[H]C1([H])O[C@@]2([H])C34([H])OC23(C([H])([H])C1([H])[H])C4([H])[H],1.9742
train_1254,[H]C1=NC2=C(O1)[C@]1([H])O[C@@]2([H])C1([H])[H],2.1157
train_1255,[H]C#CC([H])([H])[N@H+](C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],2.4609
train_1256,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])[C@]1(C([H])([H])[H])OC1([H])[H],2.3388
train_1257,[H][C-]1[C@H]2C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C1([H])[H])[C@@]23C([H])([H])[H],0.6615
train_1258,[H]/C1=C2\C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.2851
train_1259,[H]C1=C2C([H])([H])[C@]3([H])O[C@]23C([H])([H])OC1([H])[H],2.7445
train_1260,[H][N-][C@@H]1O[C@@]([H])([C@]2([H])OC2([H])[H])[C@]1([H])O[H],2.0519
train_1261,[H]OC([H])([H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@]12OC2([H])[H],2.9262
train_1262,[H]C1=C([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1=O,3.5371
train_1263,[H]C1([H])C([H])([H])C12C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]21[H],2.9611
train_1264,[H]N([H])C1=C(OC([H])([H])[H])N([H])C(=O)N1[H],4.6623
train_1265,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]12OC([H])([H])[C@]1([H])C2([H])[H],1.0016
train_1266,[H]N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.2407
train_1267,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.9342
train_1268,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],3.0206
train_1269,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21C([H])([H])[H],2.202
train_1270,[H]C(=O)[C@]12O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])=C2[H],3.0104
train_1271,[H]C#C[C@]1([H])N([H])[C@]1([H])C([H])=O,2.9302
train_1272,[H]C([H])([H])[C@]1([H])[C@]2(C#N)O[C@]([H])(C([H])([H])[H])[C@@]21[H],4.8701
train_1273,[H]C1=NC(C([H])([H])[H])=NN1C([H])(C([H])([H])[H])C([H])([H])[H],2.9561
train_1274,[H][N-]C1ON=NC([H])=C1OC([H])([H])[H],4.0993
train_1275,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.6211
train_1276,[H][N-]C1N([H])[C@]2([H])[C@]3([H])O[C@@]1([H])O[C@@]32[H],4.4671
train_1277,[H]C1([H])O[C@]12[C@@]1([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]32C([H])([H])[H],1.7876
train_1278,[H]C1([H])O[C@]2([H])[C@@]3([H])OC([H])([H])[C@]2(C([H])([H])[H])[C@@]13[H],1.5955
train_1279,[H]N([H])[C@@](C#N)(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],2.9562
train_1280,[H]O[C@@]1([H])[C@@]2([H])[C@]3([H])[C@]4([H])[C@@]2([H])[C@@]1(O[H])[C@]34[H],1.6534
train_1281,[H]C1([H])O[C@]2(C#N)[C@@]1([H])[C@]2([H])C#N,4.486
train_1282,[H]C#C[C@]12O[C@@]1([H])[C@@]([H])(O[H])C2([H])[H],1.6968
train_1283,[H]C#C[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])O[H],2.2325
train_1284,[H]C1=C(N([H])[H])N([H])C(C2([H])C([H])([H])C2([H])[H])=C1[H],1.5463
train_1285,[H]N1C(=O)[C@@]2([H])O[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H],4.2726
train_1286,[H]C#CC([H])([H])[C@]1(C#N)OC1([H])[H],3.7904
train_1287,[H]C1=C([H])[C@@]2([H])[N@H+](C([H])([H])C(=O)C2([H])[H])C1([H])[H],2.8267
train_1288,[H]C1=C([H])C([H])([H])OC(=O)N1[H],4.3332
train_1289,[H]N1N=C([C@]2([H])N([H])C2([H])[H])N=C1C([H])([H])[H],4.3631
train_1290,[H]C1([H])C([H])([H])[C@]23C([H])([H])[N@@H+]4[C@@]2([H])[C@@]1([H])C([H])([H])[C@@]43[H],1.9228
train_1291,[H]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[C@]1([H])OC1([H])[H],1.2192
train_1292,[H][N-][C+]([H])OC([H])([H])[C@@]([H])(C#N)O[H],3.7807
train_1293,[H][N-]C1=[N+]([H])C(=O)ON=C1F,2.7256
train_1294,[H]C1=C(N([H])[H])C(=O)N=C(C([H])([H])[H])O1,4.4596
train_1295,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]21[H],1.7791
train_1296,[H]C([H])([H])[C@]1([H])[C@@]2([H])[C@]1([H])C([H])([H])[C@]1([H])O[C@@]12C([H])([H])[H],1.8922
train_1297,[H]O[C@@]([H])(C([H])([H])C#N)[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],5.9838
train_1298,[H]C1=C(C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])[H])=N1,3.6257
train_1299,[H]C(=O)C([H])([H])[C@]1([H])N(C([H])([H])[H])C(=O)C1([H])[H],3.549
train_1300,[H]C([H])([H])[C@@]12OC([H])([H])[C@@]([H])(C([H])([H])OC1([H])[H])C2([H])[H],2.0725
train_1301,[H][C+]1[NH2+]C2(C(=O)O1)C([H])([H])C2([H])[H],2.0177
train_1302,[H]C([H])([H])C([H])([H])C(=O)[C@@]1(C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],1.3488
train_1303,[H]N(C([H])([H])C#N)[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],2.6554
train_1304,[H]OC([H])([H])[C@]1([H])N([H])C([H])([H])[C@]1(C#N)N([H])[H],2.4068
train_1305,[H]C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H],1.3896
train_1306,[H]C([H])([H])O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],1.13
train_1307,[H]C([H])([H])[C@]12[C@@]3([H])[C@]4([H])N(C(=O)[C@]31[H])[C@@]42[H],4.568
train_1308,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[H],1.3649
train_1309,[H]C#CC1=C([H])C([H])([H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.0214
train_1310,[H][N-]C1=NC(F)=C([H])C(F)O1,3.7745
train_1311,[H][N-][C+]([H])O[C@@]1([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],2.4227
train_1312,[H]OC([H])([H])C#C[C@@]1([H])OC([H])([H])C1=O,1.809
train_1313,[H]O[C@@]([H])(C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],3.1131
train_1314,[H]/N=C(\C(=O)C([H])([H])C([H])([H])O[H])N([H])C([H])([H])[H],1.7836
train_1315,[H]C#C[C@@]1([H])C(=O)[C@@]([H])(O[H])C([H])([H])N1[H],2.0059
train_1316,[H]OC([H])([H])C1=C([H])C(=O)[C@@]([H])(O[H])C1([H])[H],4.8354
train_1317,[H]C([H])([H])[C@@]1([H])[C@]2([H])[N@H+]3C([H])([H])[C@]2([H])[C@]31C#N,4.4523
train_1318,[H]C1=C([H])/C2=C(\[H])O/N=C(/[H])C2=C1[H],1.8401
train_1319,[H]O[C@]12C([H])([H])[N@H+](C1([H])[H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.6589
train_1320,[H]C1=NC([H])=C(C(=O)N([H])[H])C([H])=N1,3.4121
train_1321,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]3([H])[C@]12[H],0.2514
train_1322,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1(C([H])([H])O[H])C([H])([H])C([H])([H])[H],1.8719
train_1323,[H]C#CC(=O)O[C@@H](C#N)[N-][H],2.5412
train_1324,[H]C([H])([H])[C@]1([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]12OC2([H])[H],1.6886
train_1325,[H]OC([H])([H])[C@@]1(O[H])C([H])([H])C([H])=C([H])[C@@]1([H])O[H],2.235
train_1326,[H]C1([H])OC([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],2.2134
train_1327,[H]C([H])([H])C#CC(OC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.8722
train_1328,[H]O[C@@]([H])(C1=C([H])N=C([H])N1[H])C([H])([H])[H],2.4292
train_1329,[H]OC1=C([H])N2C(=C1[H])C([H])([H])[C@]2([H])C([H])([H])[H],2.0725
train_1330,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12[H],2.6554
train_1331,[H][N-]C1O[C@@]2([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],2.973
train_1332,[H]OC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])=O,1.2588
train_1333,[H]N([H])[C@]12C([H])([H])[N@H+](C1([H])[H])[C@@]2([H])C#N,4.4353
train_1334,[H]C1=C([H])C(N([H])C([H])([H])[H])=C(N([H])C([H])([H])[H])O1,0.9248
train_1335,[H]C1=C([C@]2([H])N([H])C2([H])[H])C(=O)C([H])([H])C1([H])[H],3.8552
train_1336,[H]C1=C2O[C@]3([H])C([H])([H])[C@]3([H])C2=C([H])N1[H],1.9145
train_1337,[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],2.6667
train_1338,[H]C(=O)[C@]1([H])C([H])=C([H])[C@@]([H])(C#N)N1[H],2.1999
train_1339,[H]C1=C([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])N=C1N([H])[H],1.7204
train_1340,[H]C1=NC(=O)OC(C([H])([H])[H])=N1,4.1879
train_1341,[H]C1([H])[N@@H+]2[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)[C@@]13[H],2.0936
train_1342,[H]C(=O)[C@]1([H])OC(=O)C([H])([H])C1([H])[H],2.5286
train_1343,[H]C#C[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])C([H])([H])[H],3.4017
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train_1367,[H]C([H])([H])[N@@H+]1C([H])([H])C(=O)[C@@]2(OC2([H])[H])C1([H])[H],3.1497
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train_1373,[H]O[C@@]12C(C#N)=C([H])C([H])([H])[C@]1([H])C2([H])[H],4.0928
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train_1375,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])OC([H])([H])[C@@]1([H])C([H])([H])[H],1.1505
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train_1378,[H]C(=O)C#C[C@@]1([H])[N@H+](C([H])([H])[H])C([H])([H])C1([H])[H],3.9867
train_1379,[H]C(=O)[C@]12O[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],2.6241
train_1380,[H][C+]1[NH2+][C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])O1,1.5848
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train_1385,[H]O[C@@]1([H])[C@@H]([NH2+]C([H])([H])C([H])([H])[H])OC1([H])[H],0.6727
train_1386,[H]N1C([H])([H])[C@@]2([H])C([H])([H])N([H])[C@@]2([H])[C@@]1([H])C#N,5.8541
train_1387,[H]N([H])[C@]1([H])C(=O)O[C@@]([H])(C#N)C1([H])[H],3.8053
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train_1391,[H]N1[C@@]23C([H])([H])O[C@]2([H])[C@]1([H])C(=O)C3([H])[H],3.6282
train_1392,[H][N-]C1OC([H])([H])[C@@]1(N([H])[H])C([H])([H])O[H],1.747
train_1393,[H]C#CC#C[C@]([H])(C#N)O[H],3.3977
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train_1398,[H]C(=O)C#CC1=C([H])N([H])C([H])=C1[H],6.4017
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train_1401,[H]ON[C@@H]1C([H])([H])C([H])([H])[C@]1(C([H])=O)C([H])([H])[H],2.2188
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train_1405,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC1([H])[H],1.7266
train_1406,[H]N1C([H])([H])[C@]2(C(=O)C([H])([H])[H])OC([H])([H])[C@]12[H],1.7034
train_1407,[H]C([H])([H])O[C@]1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.375
train_1408,[H]N1[C@@H]2[NH2+][C@]([H])(C([H])([H])[H])C(=O)[C@]2([H])C1([H])[H],2.0038
train_1409,[H][N-][C@H]1N=C([H])OC([H])=NC1=O,5.3481
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train_1412,[H]C([H])([H])[C@@]1([H])OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])O1,1.4813
train_1413,[H]C1=C(C#CC([H])([H])[H])OC(=O)O1,5.5062
train_1414,[H][N-]C1OC(=O)O[C@]1([H])OC([H])([H])[H],2.8646
train_1415,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])C(F)(F)F,2.2481
train_1416,[H][C+]([NH2+]C([H])([H])C([H])([H])C#N)OC([H])([H])[H],5.4204
train_1417,[H]C([H])(C#N)OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],3.2486
train_1418,[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])O[C@]2([H])C1([H])[H],2.6307
train_1419,[H]C(=O)C1=C(OC([H])([H])[H])N=NO1,4.7112
train_1420,[H]/N=C(\[H])N(C(=O)OC([H])([H])[H])C([H])([H])[H],1.7763
train_1421,[H]C([H])([H])O[C@]1([H])C([H])([H])C(=O)N(C([H])([H])[H])C1([H])[H],3.6398
train_1422,[H]C([H])([H])C(=O)C([H])([H])[C@]1([H])C(=O)OC1([H])[H],3.4762
train_1423,[H]C1=NN2C(=N1)N=C(N([H])[H])C2([H])[H],6.463
train_1424,[H]O[C@]([H])(C([H])([H])[H])[C@@]12[N@H+](C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H],0.9789
train_1425,[H]N1[C@@]2([H])[C@@]3([H])[C@@](C#N)(N([H])[H])[C@@]3([H])[C@@]12[H],5.9218
train_1426,[H]C(=O)C([H])([H])[C@@]1([H])OC(=O)[C@@]1([H])C([H])([H])[H],3.0553
train_1427,[H]C(=O)N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],4.1304
train_1428,[H]N([H])C([H])([H])[C@]1(C#N)N([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.228
train_1429,[H]C#CC([H])([H])[N@@H+]1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.9192
train_1430,[H]C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[C@]21[H],0.0942
train_1431,[H]O[C@@]1(C([H])([H])[H])C(=O)C([H])([H])N([H])[C@]1([H])C([H])([H])[H],2.2884
train_1432,[H]C([H])([H])C(=O)N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],5.6256
train_1433,[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C1([H])[H])[C@@]2(O[H])C([H])([H])[H],1.2306
train_1434,[H]C#CC1=NN=C(N([H])[H])C([H])=N1,3.8737
train_1435,[H]C1=NC(N([H])C([H])([H])[H])=C([H])C(=O)N1[H],3.6916
train_1436,[H][N-][C@H]1OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])O[H],3.2454
train_1437,[H]OC1=C(C2([H])C([H])([H])C2([H])[H])N([H])C([H])=C1[H],1.2916
train_1438,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@@]12[H],1.7044
train_1439,[H][C+]1[NH2+][C@]2([H])[C@]3([H])O[C@]3([H])[C@]2([H])O1,2.6447
train_1440,[H]C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C2=O,3.0721
train_1441,[H]N(C([H])([H])C#N)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],4.2875
train_1442,[H]C([H])([H])C(=O)[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],1.8253
train_1443,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])=C([H])C([H])([H])C([H])([H])[C@]21[H],1.654
train_1444,[H]OC1=NN([H])C([H])=C1N([H])C([H])([H])[H],1.7999
train_1445,[H]C1=N[C@@]2([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])O1,2.2925
train_1446,[H]N([H])C1=NC(OC([H])([H])[H])=NN1[H],3.3948
train_1447,[H]C1([H])O[C@]2(C(=O)C1([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],1.9673
train_1448,[H]C1([H])OC([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,1.6783
train_1449,[H]O[C@]1([H])C([H])([H])C([H])([H])/N=C(/[H])OC([H])([H])C1([H])[H],2.8845
train_1450,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@]2(OC2([H])[H])C1([H])[H],3.4652
train_1451,[H]C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H],0.2011
train_1452,[H]C1=C(C([H])([H])[H])N2C(=C1C([H])([H])[H])C([H])([H])C2([H])[H],1.8532
train_1453,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C#CC#N,5.5773
train_1454,[H]C([H])([H])C1(C([H])([H])[H])OC(=O)C1([H])[H],4.3041
train_1455,[H]C1=NN=C([H])N1C([H])([H])C#N,5.0385
train_1456,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12[H],1.4159
train_1457,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=O,3.1474
train_1458,[H]C#C[C@]([H])(O[H])C(=O)OC([H])([H])[H],2.8521
train_1459,[H]OC1(C([H])=O)C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],2.5352
train_1460,[H]C#C[C@]12O[C@@]1([H])[C@@]([H])(C([H])([H])O[H])C2([H])[H],1.1346
train_1461,[H]C#C[C@@]1([H])[N@@H+]([C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C1([H])[H],2.4308
train_1462,[H][N-][C@H]1OC([H])([H])[C@H]([N-][H])OC([H])([H])C1([H])[H],1.7984
train_1463,[H]C1([H])C(=O)O[C@]2([H])[C@]3([H])C([H])([H])[C@]12C3([H])[H],4.1197
train_1464,[H]N([H])C(=O)N1C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.2492
train_1465,[H]/C1=C2\[C@]3([H])O[C@]3([H])[C@]2([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.5194
train_1466,[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])[C@]12[H],2.5173
train_1467,[H]C(=O)N1N=C([H])C(OC([H])([H])[H])=C1[H],4.4089
train_1468,[H]OC([H])([H])C([H])([H])C([H])([H])[NH2+]C1OC([H])([H])C1([H])[H],2.2884
train_1469,[H]C#C[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]12[H],2.1884
train_1470,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12C([H])([H])[H],1.3128
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train_1472,[H]C(=O)C([H])([H])C([H])([H])C(=O)C([H])([H])OC([H])([H])[H],4.3302
train_1473,[H]C([H])([H])C(=O)C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],3.6634
train_1474,[H]C(=O)C([H])([H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H],3.1281
train_1475,[H]C1=C([H])N(C([H])([H])[H])C2=C1OC([H])([H])C2([H])[H],3.0641
train_1476,[H]O[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],1.6674
train_1477,[H]C#CC([H])([H])[C@]1([H])C([H])([H])[C@]1(C#N)N([H])[H],2.8191
train_1478,[H]C1([H])C(=O)C([H])([H])C1([H])[H],2.7119
train_1479,[H]O[C@@]12C([H])([H])O[C@]1([H])[C@]1([H])O[C@@]12C([H])([H])[H],2.4112
train_1480,[H]C#CC1=C([H])N=NOC1=O,4.3477
train_1481,[H]C#C[C@]1([H])O[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],3.3175
train_1482,[H]O[C@@]([H])(C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H],3.2991
train_1483,[H]C1([H])C([H])([H])[C@@]23[C@@]14C([H])([H])[C@@]2([H])[N@H+]1[C@]4([H])[C@]13[H],2.035
train_1484,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.378
train_1485,[H]C([H])([H])OC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]3([H])[C@@]1([H])[C@]23[H],1.6752
train_1486,[H]O[C@]1([H])[C@@]2([H])C(=O)[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H],2.6543
train_1487,[H]N1/C2=N/OC(=O)N2C([H])([H])C1([H])[H],7.0446
train_1488,[H]C([H])(C#N)[C@]1([H])O[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],5.2721
train_1489,[H]O[C@@]1([H])C(=O)N(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.5771
train_1490,[H]C1=C(C([H])([H])[H])[C@]([H])(C#N)OC1([H])[H],4.4495
train_1491,[H]C1=C([H])[C@@]2(C([H])([H])[H])[N@H+]3[C@@]4([H])[C@]1([H])[C@@]4([H])[C@]32[H],1.3682
train_1492,[H]OC([H])([H])C([H])([H])O[C+]([H])[NH2+]C([H])([H])C#N,1.5672
train_1493,[H]N(C([H])([H])C([H])([H])[H])[C@]([H])(C#N)C([H])([H])C([H])([H])[H],4.4247
train_1494,[H]N1[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C#N,4.2978
train_1495,[H]C(=O)C([H])([H])[C@@]1([H])C(=O)N(C([H])([H])[H])C1([H])[H],5.1305
train_1496,[H]C([H])([H])C1=C2C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@]1([H])C([H])([H])[H],0.1513
train_1497,[H]OC([H])([H])C(=O)N(C([H])=O)C([H])([H])[H],2.1962
train_1498,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C#CC([H])([H])[H])C([H])([H])[H],1.2845
train_1499,[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])=C2C([H])([H])C([H])([H])[C@]21[H],1.2768
train_1500,[H]C#C[C@]12C([H])([H])[C@]3([H])[N@H+](C([H])([H])[H])[C@@]1([H])[C@@]32[H],0.603
train_1501,[H]C([H])([H])/C1=C2\ON=N\C2=N\O1,3.4306
train_1502,[H]C(=O)O[C@]([H])(C#CC([H])([H])[H])C([H])=O,5.8715
train_1503,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[N@H+]2C([H])([H])[C@]21C#N,4.5505
train_1504,[H]C#CC([H])([H])OC([H])([H])C([H])([H])OC([H])=O,4.5326
train_1505,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],1.3845
train_1506,[H][C+]1[NH2+][C@@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]2([H])N1[H],2.3519
train_1507,[H]C(=O)O[C@]12[C@@]3([H])[N@@H+]4[C@@]3([H])[C@@]1([H])[C@@]42[H],2.4623
train_1508,[H]C([H])([H])[C@@]12C(=O)[C@@]3([H])[N@@H+]1[C@]2(C([H])([H])[H])C3([H])[H],3.2111
train_1509,[H]C([H])([H])[C@]1([H])OC([H])([H])[C@]2([H])OC([H])([H])[C@]2([H])C1([H])[H],2.4924
train_1510,[H]O[C@@]1(C([H])([H])[H])C([H])=C2C([H])([H])O[C@]2([H])C1([H])[H],2.3255
train_1511,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])(C#N)C1([H])[H],4.3882
train_1512,[H]C1([H])O[C@]2([H])C([H])([H])[C@]2([H])[C@]2([H])O[C@]12[H],2.4461
train_1513,[H]C1([H])[C@]2([H])O[C@]3([H])[C@]([H])(C#N)[C@]3([H])[C@]12[H],4.6543
train_1514,[H]C([H])(C#N)C1([H])C23([H])OC12([H])C3([H])[H],3.7212
train_1515,[H]O[C@]12C(=O)[C@]3([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]32[H],2.7108
train_1516,[H]N1C(=O)C([H])([H])OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.3517
train_1517,[H]OC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],2.2029
train_1518,[H]O[C@]1([H])[C@@]2([H])N(C([H])=O)C([H])([H])[C@]1([H])C2([H])[H],3.8231
train_1519,[H]C#C[C@]1(C([H])([H])[H])N([H])[C@@]1([H])C([H])([H])C([H])=O,2.6825
train_1520,[H]O[C@@](C([H])=O)(C([H])([H])[H])[C@@]([H])(O[H])C([H])=O,2.2946
train_1521,[H]N([H])C(=O)[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H],2.5208
train_1522,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])O[C@]23[H],1.6121
train_1523,[H]C1=C(C([H])([H])C([H])([H])[H])OC(C([H])([H])[H])=N1,1.7932
train_1524,[H]C([H])([H])O[C@]12[C@]3([H])[C@@]1([H])[C@@]1(C([H])([H])[H])[C@]3([H])[C@@]21[H],1.0193
train_1525,[H]C(=O)OC1=C([H])C([H])=NN1C([H])([H])[H],1.1227
train_1526,[H][N-]C1N([H])[C@@]2([H])C([H])([H])O[C@@]12C#N,6.7364
train_1527,[H]C([H])([H])C([H])([H])[C@@]12O[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]3([H])C2([H])[H],1.2378
train_1528,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])[N@H+]([C@]1([H])C([H])([H])[H])[C@@]32C([H])([H])[H],1.7416
train_1529,[H][N-][C@H]1C(=O)N([H])C([H])([H])C([H])=C([H])N1[H],5.6486
train_1530,[H]O[C@]12C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]2([H])C([H])([H])[H],1.2334
train_1531,[H]C1=C([H])[C@@]2([H])[N@@H+](C([H])([H])[H])[C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[H],0.8862
train_1532,[H]C#CC([H])([H])[C@@]([H])(C(=O)C([H])([H])O[H])C([H])([H])[H],2.3849
train_1533,[H]C([H])([H])C(=O)C1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],2.7308
train_1534,[H]C1=NN(C([H])([H])C#N)N=C1N([H])[H],3.2816
train_1535,[H]C1=C([H])[C@@]23C([H])([H])[C@]1([H])[C@@]2([H])O[C@]3([H])C([H])([H])[H],1.7652
train_1536,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2(C#N)C([H])([H])C1([H])[H],5.3012
train_1537,[H]C1=NC(N([H])[H])=C([H])N1C([H])([H])C([H])([H])[H],3.2315
train_1538,[H]C(=O)N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H],2.2207
train_1539,[H]O[C@@]12C(=O)O[C@]1([H])C([H])=C([H])C2([H])[H],3.162
train_1540,[H]C1=NN([H])C(N2C([H])([H])C([H])([H])C2([H])[H])=N1,4.176
train_1541,[H]OC([H])([H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],2.7069
train_1542,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])C(=O)[C@@]2([H])O[C@]21[H],2.6826
train_1543,[H]C#CC1=C([H])C([H])([H])[C@]([H])(C([H])([H])O[H])C1([H])[H],1.1691
train_1544,[H]C1=C2[C@H]3N(N1)C([H])([H])[C@@]3([H])C([H])([H])C2([H])[H],3.4445
train_1545,[H]O[C@]1([H])[C@@]2(O[H])[C@]3([H])O[C@]3([H])[C@@]12C([H])([H])[H],0.5131
train_1546,[H]C#C[C@]12[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])([H])OC2([H])[H],0.5545
train_1547,[H][N-]C1=C([H])C([H])=[N+](C([H])([H])[H])C(=O)N1[H],2.6236
train_1548,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[H],1.6209
train_1549,[H]O[C@]12C(=O)[C@](C#N)(C1([H])[H])C2([H])[H],4.3735
train_1550,[H]C(=O)[C@@]12O[C@@]3([H])[C@@]([H])(C1=O)[C@@]23[H],4.061
train_1551,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1([H])OC([H])=O,4.3047
train_1552,[H]C1=C([H])[C@]2([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])C1=O,3.3829
train_1553,[H]OC([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],5.3545
train_1554,[H][N-]C1OC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.8676
train_1555,[H]C(=O)C(=O)C([H])([H])O[C+]([H])[NH2+]C([H])([H])[H],2.4629
train_1556,[H]C([H])([H])C#C[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H],1.7439
train_1557,[H]O[C@]12C([H])=C([H])[C@](O[H])(C([H])=C1[H])C2([H])[H],2.7619
train_1558,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]12N([H])C2([H])[H],1.3772
train_1559,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=O,4.2804
train_1560,[H]O[C@]1([H])[C@]([H])(C#N)O[C@]2([H])C([H])([H])[C@]12[H],4.1822
train_1561,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])OC1([H])C([H])([H])OC1([H])[H],2.3612
train_1562,[H]ONC1=C(C([H])([H])[H])[C-]([H])C([H])([H])[C@@]1([H])O[H],1.4821
train_1563,[H]C1=C([H])C([H])([H])OC(=O)N([H])C1=O,4.1324
train_1564,[H]C#CC([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],0.8843
train_1565,[H]C1([H])C([H])([H])C1([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C#N,3.9547
train_1566,[H]N([H])C(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],3.4003
train_1567,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C#N)[C@]2([H])C([H])([H])[C@]12[H],4.1057
train_1568,[H]O[C@@]1([H])C(C([H])([H])[H])=C([H])[C@@]2([H])N([H])[C@@]12C([H])([H])[H],2.264
train_1569,[H]N1C(=O)[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],3.8489
train_1570,[H]OC1=C([H])N=C(C([H])([H])O[H])N1C([H])([H])[H],2.6031
train_1571,[H]C(=O)[C@]1([H])[N@@H+]2C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@]23[H],1.8718
train_1572,[H]OC([H])([H])C([H])([H])C1=NON=C1C([H])([H])[H],2.8168
train_1573,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])=O)C1([H])[H],2.9521
train_1574,[H]O[C@]1([H])C([H])([H])[N@@H+]2[C@]([H])(C([H])=O)[C@]2([H])C1([H])[H],2.9556
train_1575,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O1,3.1768
train_1576,[H]C1=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])O[C@@]12[H],2.291
train_1577,[H]C#CC([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],1.0333
train_1578,[H][N-][C+]([H])OC1=NC([H])=NC([H])=N1,2.7907
train_1579,[H]C1=C([H])N([H])C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=N1,3.1996
train_1580,[H]C#C[C@@]12[N@@H+](C([H])([H])C([H])([H])[C@]1([H])O[H])C2([H])[H],2.4597
train_1581,[H]C1=C(C([H])([H])[H])C(=O)OC(N([H])[H])=N1,3.2552
train_1582,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H],1.027
train_1583,[H]OC([H])([H])C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],2.357
train_1584,[H]OC([H])([H])[C@]12O[C@@]1([H])C([H])=C([H])[C@@]2([H])O[H],2.8321
train_1585,[H]OC([H])([H])C([H])([H])C1=C([H])N=C([H])N=N1,1.504
train_1586,[H]OC([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32O[H],2.7054
train_1587,[H]C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@@]4([H])[C@]1([H])[C@@]4([H])[C@]32[H],0.0573
train_1588,[H][N-]C1OC([H])([H])[C@@]([H])(O[H])C([H])([H])OC1([H])[H],3.1106
train_1589,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],0.2437
train_1590,[H]N1[C@]2(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@]12C([H])([H])C([H])([H])[H],1.0829
train_1591,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],1.4596
train_1592,[H]O/C1=C(\[H])NN2[C@@H]1[C@@]1([H])C([H])([H])[C@@]21[H],3.8369
train_1593,[H]N1[C@]2([H])[C@]3([H])O[C@@]([H])(C([H])([H])[C@]3([H])C([H])([H])[H])[C@]12[H],2.9861
train_1594,[H]OC([H])([H])[C@@]1([H])OC([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H],2.4973
train_1595,[H]OC1(C([H])(C([H])=O)C([H])=O)C([H])([H])C1([H])[H],1.9142
train_1596,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@@]2([H])O[C@@]12[H],2.8281
train_1597,[H]N1C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],2.5275
train_1598,[H]O[C@]1([H])C(=O)N([H])[C@]1([H])C([H])([H])[H],2.7306
train_1599,[H]OC([H])([H])[C@@]1([H])C([H])([H])OC([H])([H])C12C([H])([H])C2([H])[H],1.7978
train_1600,[H]OC([H])([H])[C@@]1([H])[NH2+][C@@H]2[N@H+]3[C@@]([H])(C2([H])[H])[C@]31[H],2.8897
train_1601,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,3.3824
train_1602,[H]C([H])([H])[C@]1([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])C([H])([H])[H],1.554
train_1603,[H][C+]1[NH2+][C@]2([H])C([H])([H])[C@]2(C(=O)N([H])[H])O1,3.1158
train_1604,[H]C([H])([H])[C@]12O[C@]3([H])O[C@]([H])(C1([H])[H])[C@@]2([H])C3([H])[H],2.0854
train_1605,[H]C([H])([H])O[C@]12C([H])([H])C([H])([H])[N@@H+]3[C@]([H])(C1([H])[H])[C@@]32[H],2.0002
train_1606,[H][N-]C1N([H])C(=O)[C@]2([H])N([H])[C@]12C([H])([H])[H],1.8056
train_1607,[H]C1=C(NC([H])([H])[H])OC([H])([H])[C-]([H])C([H])=C1[H],2.5952
train_1608,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1(C([H])([H])[H])[N@H+](C([H])([H])[H])C1([H])[H],1.4878
train_1609,[H]O[C@@]12C(=O)[C@@]3([H])[N@@H+](C1([H])[H])[C@]2([H])C3([H])[H],1.1997
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train_1612,[H]C(=O)N(C([H])([H])[H])C1([H])C23([H])OC12([H])C3([H])[H],2.0913
train_1613,[H][C+]1N=N/C2=[N+]([H])/N=N\N21,2.5774
train_1614,[H]C(=O)C1=C([H])N2C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H],4.5298
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train_1617,[H]O[C@@]12C([H])([H])[C@]1([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]21[H],1.1963
train_1618,[H]N1C(=O)[C@@]2([H])[N@H+]3C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],4.3508
train_1619,[H]C1=C(C#N)N=NO1,3.2279
train_1620,[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],1.4057
train_1621,[H]ONC1C([H])([H])[N@@H+](C([H])([H])[H])C12C([H])([H])C2([H])[H],0.942
train_1622,[H]OC1=C(C([H])([H])[H])N([H])N=C1OC([H])([H])[H],0.8421
train_1623,[H]OC([H])([H])C1=C([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H],5.2032
train_1624,[H]N1C([H])([H])[C@]1([H])[C@@]1([H])N([H])C12C([H])([H])OC2([H])[H],1.8283
train_1625,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C(=O)O[C@@]21[H],4.1541
train_1626,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])OC1([H])[H],1.6791
train_1627,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.9951
train_1628,[H]C1([H])[N@H+]2[C@]1([H])C(=O)[C@]21C([H])([H])[C@]1([H])C([H])([H])[H],2.367
train_1629,[H]C#C[C@@]1([H])C(=O)OC([H])=NC1([H])[H],1.9752
train_1630,[H]N1C(=O)C([H])([H])N=C1C#CC([H])([H])[H],4.2001
train_1631,[H][N-]C1N([H])C([NH2+]C([H])([H])[H])OC1([H])[H],0.3809
train_1632,[H]C(=O)N(C(=O)C([H])([H])[H])/C([H])=N/C([H])([H])[H],1.3621
train_1633,[H]O[C@]1([H])[C@@]2([H])[C@@]3([H])C([H])=C([H])[C@]([H])(C3([H])[H])[C@]21[H],1.3054
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train_1636,[H]C(=O)[C@]12O[C@@]1([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],2.6247
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train_1638,[H]N(C([H])([H])[H])[C@@]1(C#N)C([H])([H])[C@@]2([H])N([H])[C@@]12[H],4.0378
train_1639,[H]/N=C(\C([H])=O)N(C([H])([H])[H])C([H])([H])C#N,4.8299
train_1640,[H]OC1=NC([H])=C(C([H])([H])OC([H])([H])[H])N1[H],0.9596
train_1641,[H]C1=C([H])[C@@]2([H])C([H])=C([H])[C@@]3([H])[C@@]([H])(C1([H])[H])[C@]32[H],0.2292
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train_1643,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])=O)C(=O)N([H])[H],1.7178
train_1644,[H]N([H])[C@]1(C(=O)OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.7984
train_1645,[H]/C1=C2\N=NO\C2=C(/C([H])([H])[H])N1[H],5.7317
train_1646,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],1.4957
train_1647,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12C([H])([H])[H],2.6988
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train_1649,[H]O[C@]([H])(C([H])([H])[H])[C@]12N([H])[C@]3([H])C14([H])OC324[H],2.0309
train_1650,[H]C1([H])OC([NH2+]C([H])([H])C([H])([H])[H])C([H])([H])C1=O,1.1525
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train_1655,[H]N1C(=O)[C@]2([H])OC([H])([H])[C@]12C([H])([H])C([H])([H])[H],4.788
train_1656,[H]C1=C(OC([H])([H])[H])N[C@H]2N1C([H])([H])C2([H])[H],2.6858
train_1657,[H]C#C[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])C#N,4.2592
train_1658,[H]O[C@@]1([H])[C@@](O[H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])C([H])([H])[H],2.5416
train_1659,[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.0792
train_1660,[H]C1=C([H])C([H])([H])O[C@@]([H])(C#N)C1=O,6.7483
train_1661,[H]C#CC([H])([H])[NH+]1[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.443
train_1662,[H]C(=O)N([H])C([H])([H])[C@](C#N)(N([H])[H])C([H])([H])[H],4.7329
train_1663,[H]C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])O[C@@]3([H])[C@]1([H])[C@]32[H],1.7535
train_1664,[H][N-]C1O[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]2([H])O[H],2.4837
train_1665,[H]C#CC1=C(C([H])([H])[H])C([H])=C(O[H])N1[H],1.8301
train_1666,[H][N-]C1N([H])C(=O)[C@@]2([H])C([H])([H])[C@@]12[H],0.9822
train_1667,[H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@@]2([H])OC([H])([H])C([H])([H])[H],1.9112
train_1668,[H]C#C[C@]([H])(O[H])C([H])([H])N([H])C(=O)N([H])[H],2.7392
train_1669,[H]O[C@@]1([H])[C@@]2(O[H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@]1([H])[C@]32[H],1.2212
train_1670,[H]C1=C(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@]1([H])O[C@]32[H],1.7532
train_1671,[H]C#C[C@@]1([H])C([H])([H])OC([H])([H])[C@@]2([H])O[C@@]12[H],2.6665
train_1672,[H]C1=NC2=C(O1)C(N([H])[H])=NC2([H])[H],2.6713
train_1673,[H]C#CC1=C([H])N=NN1C([H])=O,5.3475
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train_1675,[H]C#CC1=C([H])C([N-][H])O[C@]1([H])C([H])([H])[H],3.3997
train_1676,[H]C1=C([H])N([H])C2=C1C([H])([H])/N=C(/[H])O2,2.5413
train_1677,[H]N1C([H])([H])[C@@]12C([H])([H])O[C@@]21C([H])([H])[C@]1([H])C([H])([H])[H],1.8017
train_1678,[H]C(=O)N([H])C([H])([H])[C@]1(C([H])=O)OC1([H])[H],3.4738
train_1679,[H]OC1=C(C([H])=O)C([H])=C([H])C([H])=C1[H],4.5999
train_1680,[H]C(=O)N([H])C1=C([H])C([H])([H])OC1([H])[H],2.8706
train_1681,[H]C([H])([H])C1[NH2+][C@]([H])(C2([H])C([H])([H])C2([H])[H])C([H])([H])O1,1.0801
train_1682,[H][N-]C1O[C@]2([H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],2.8245
train_1683,[H]C([H])([H])C(=O)[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])[H],3.2615
train_1684,[H]C#CC1=C(N([H])[H])C([H])=C(O[H])N1[H],2.0929
train_1685,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])[N@@H+]4[C@@]1([H])[C@]4([H])[C@@]32[H],2.3822
train_1686,[H]C1=NC(OC([H])([H])[H])=NO1,0.391
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train_1688,[H]N1C(=O)C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.9309
train_1689,[H]N([H])C1=C(N([H])[H])OC(C#N)=N1,5.992
train_1690,[H]O[C@@]1([H])C([H])([H])[C@]23C([H])([H])[C@]([H])(C([H])([H])[C@]21[H])C3([H])[H],1.5954
train_1691,[H]C(=O)N1C([H])=C([H])C(N([H])[H])=C1C([H])([H])[H],3.7846
train_1692,[H]N([H])[C@]1([H])[C@]2([H])[NH2+]C(C#N)N([H])[C@@]21[H],4.1367
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train_1694,[H]OC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H],0.7038
train_1695,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],1.657
train_1696,[H]O[C@]1([H])C(=O)[C@@]2([H])O[C@]1([H])[C@]2([H])O[H],1.7009
train_1697,[H]C#C[C@]([H])(C([H])([H])[H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.6261
train_1698,[H][N-]C1O[C@]2([H])C([H])([H])[C@]2([H])C(=O)C1([H])[H],3.8823
train_1699,[H]C#C[C@@]1([H])O[C@]12[C@@]1([H])O[C@]2([H])C1([H])[H],3.051
train_1700,[H]ONC1C([H])([H])[NH+](C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.8941
train_1701,[H]C(=O)[C@@]12N([H])[C@]1([H])[C@]1([H])N([H])[C@@]12C([H])([H])[H],4.136
train_1702,[H]C1=C([H])[C@]23C([H])([H])[C@]([H])(C2([H])[H])[C@@]3([H])[C@@]1([H])C([H])([H])[H],0.2683
train_1703,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])[C@]([H])(C#N)C([H])([H])[H],4.1598
train_1704,[H]O[C@@]1([H])C([NH2+]C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],3.0403
train_1705,[H]O[C@]12/C([H])=C(/[H])C([H])([H])[C@]3([H])[C@]([H])(C1([H])[H])[C@]23[H],1.2118
train_1706,[H]C(=O)C([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],3.1271
train_1707,[H]C1=NN(C([H])([H])[H])C([H])=C1N([H])C([H])([H])C([H])([H])[H],2.4397
train_1708,[H]C1([H])O[C@]2([H])[C@]3([H])OC(=O)[C@@]1([H])[C@]23[H],4.3083
train_1709,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]12C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]21[H],0.141
train_1710,[H]C1=C([H])C(C([H])([H])[H])=C(N([H])C([H])([H])[H])O1,1.4538
train_1711,[H]O[C@@]1(C([H])([H])[H])C(=O)C([H])([H])[N@@H+]2C([H])([H])[C@@]21[H],1.5621
train_1712,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])=C([H])[C@@]12[H],1.744
train_1713,[H]C1=C([H])[N+]2=C(N1)N([H])/C(C([H])([H])[H])=N\2,3.593
train_1714,[H]O[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])=O)C([H])([H])[H],1.7552
train_1715,[H]OC([H])([H])C#CC1=NON=C1[H],5.4301
train_1716,[H]O[C@]1([H])[C@@]2(C([H])=O)C(=O)[C@]1([H])C2([H])[H],2.7487
train_1717,[H]C#C[C@@]1([C@]([H])(O[H])C([H])([H])[H])OC([H])([H])C1([H])[H],1.2501
train_1718,[H]C#CC([H])([H])[C@@]([H])(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],1.0414
train_1719,[H]C1=C([C@@]2(C([H])([H])[H])OC2([H])[H])C([H])([H])OC1([H])[H],1.3253
train_1720,[H]O[C@@]([H])(C1=NC([H])=C([H])N=C1[H])C([H])([H])[H],1.5224
train_1721,[H]O[C@@]1([H])[C@@](O[H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[H],2.3756
train_1722,[H]C#CC1(OC([H])([H])[H])C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],1.4013
train_1723,[H]C1=C([H])[C@]2([H])[C@]([H])(C1=O)[C@]1([H])N([H])[C@@]12[H],4.3499
train_1724,[H]C(=O)O[C@]12C([H])([H])[N@H+](C1([H])[H])[C@]2([H])C([H])([H])[H],2.5497
train_1725,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.8209
train_1726,[H]C([H])([H])C1=NC(=O)ON=N1,4.2089
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train_1731,[H]ON[C@H]1C([H])([H])C(=O)C([H])([H])N([H])C1([H])[H],2.0377
train_1732,[H]C(=O)/C(=N/C1([H])C([H])([H])C1([H])[H])N([H])[H],2.8198
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train_1737,[H]C1=NN=C(C([H])([H])C([H])([H])[H])C([H])=N1,2.7102
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train_1739,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])[N@H+]3[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@]32[H],1.6938
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train_1741,[H]O[C@]1([H])C2=C(N=NO2)C([H])([H])C1([H])[H],3.2442
train_1742,[H]C(=O)[C@@]1(C([H])([H])[H])OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.1061
train_1743,[H]O[C@@]12C([H])([H])[C@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.3819
train_1744,[H]C(=O)N(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],4.4358
train_1745,[H]C1=C([H])[C@@]23O[C@]1([H])[C@@]2(C([H])([H])[H])N([H])C3([H])[H],1.8117
train_1746,[H]O[C@@]([H])(C1=NON=C1[H])C([H])([H])[H],2.8836
train_1747,[H]C1=NN([H])C2=C1O[C@@]([H])(C([H])([H])[H])C2([H])[H],3.5583
train_1748,[H]O[C@]12[C@@]3([H])[C@]4([H])[C@@]3([H])[C@@]1(C([H])([H])[H])[C@]24[H],1.102
train_1749,[H]O[C@@]12C([H])([H])OC3(C([H])([H])C3([H])[H])[C@]1([H])C2([H])[H],1.3674
train_1750,[H]C(=O)OC1=C([H])C(N([H])[H])=NO1,3.9013
train_1751,[H]C(=O)C([H])([H])C(=O)C([H])([H])C([H])=O,0.6112
train_1752,[H]C([H])([H])C([H])([H])C1(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],1.0446
train_1753,[H]N([H])[C@@]12OC(=O)[C@@]3([H])[C@@]([H])(N1[H])[C@@]23[H],2.7235
train_1754,[H]C#C/C(=N\O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.2659
train_1755,[H]C(=O)C1=C([H])N([H])[C@@]2([H])C([H])([H])O[C@@]12[H],6.7814
train_1756,[H]C1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],0.1719
train_1757,[H]N1[C@]2([H])[C@@]3([H])O[C@]([H])(C3(C([H])([H])[H])C([H])([H])[H])[C@]12[H],1.5037
train_1758,[H]C([H])([H])[C@]12C([H])([H])[C@]3(C#N)C14([H])OC324[H],4.8511
train_1759,[H]O[C@@]12C(=O)C([H])([H])[C@]1(C#N)C2([H])[H],2.749
train_1760,[H]O[C@]1(C([H])=O)C(=O)OC1([H])[H],3.3609
train_1761,[H]C1([H])C([H])([H])C1([H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],0.0942
train_1762,[H]C1([H])O[C@]([H])(C([H])([H])[H])OC(=O)C1=O,4.7771
train_1763,[H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.6158
train_1764,[H]N1[C@@]2([H])C([H])([H])[C@]3(O[C@]3([H])C([H])([H])[H])C([H])([H])[C@@]12[H],2.1593
train_1765,[H]C1=NN([H])C([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=N1,3.1337
train_1766,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32[H],1.9568
train_1767,[H]O[C@@]1(C([H])=O)C([H])([H])[C@@]2([H])O[C@@]12[H],2.9867
train_1768,[H]C1([H])O[C@@H]2[NH2+][C@]3([H])C([H])([H])O[C@]3([H])[C@@]21[H],2.7825
train_1769,[H]C([H])([H])C1(C([H])([H])C([H])([H])C([H])([H])C#N)C([H])([H])C1([H])[H],4.1771
train_1770,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C34([H])OC23(C1([H])[H])C4([H])[H],2.1735
train_1771,[H]O[C@]1([H])[C@]2(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[H],1.8195
train_1772,[H]N1C([H])([H])[C@]1([H])C(=O)C(=O)C([H])([H])[H],1.6006
train_1773,[H]C#C[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])O[H])[C@@]21[H],0.5816
train_1774,[H]C(=O)N1C([H])([H])[C@]1([H])C([H])([H])C([H])([H])OC([H])([H])[H],3.6579
train_1775,[H]C1=C([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])O[C@]13[H],1.397
train_1776,[H]C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C(=O)C1([H])[H],1.7902
train_1777,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]1([H])N([H])[C@@]12[H],2.2132
train_1778,[H][N-][C+]([H])O[C@]1([H])OC(=O)N([H])C1([H])[H],4.4117
train_1779,[H]C(=O)N1C([H])([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])[H],5.2369
train_1780,[H]C#C[C@@]1([H])C([H])([H])[C@@]12C([H])([H])[C@@]1([H])N([H])[C@]12[H],2.4492
train_1781,[H]C([H])([H])O[C@]1(C([H])([H])[H])OC(=O)OC1([H])[H],5.0067
train_1782,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],0.1656
train_1783,[H]O[C@@]12C([H])([H])[NH2+]C(N([H])[H])[C@]1([H])OC2([H])[H],0.8902
train_1784,[H]N1C([H])([H])[C@]1([H])C#CC(=O)C([H])([H])C([H])([H])[H],2.3725
train_1785,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])=C([H])[C@@]12O[H],1.6672
train_1786,[H]C([H])([H])C([H])([H])C([H])([H])N1N=NOC1=O,3.8706
train_1787,[H]N([H])C1=NC(C([H])([H])OC([H])([H])[H])=NO1,2.0566
train_1788,[H]C([H])([H])[C@]12C([H])([H])[C@]34C([H])([H])O[C@]([H])([C@@]13[H])[C@]24[H],1.799
train_1789,[H][N-]C1=N[C+]([H])N([H])C(=O)C([H])=C1[H],2.1513
train_1790,[H]OC([H])([H])C(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],4.1649
train_1791,[H]C([H])(C#N)[C@@]1([H])O[C@@]2([H])C([H])([H])[C@]21[H],5.4442
train_1792,[H]C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]2([H])O[C@]1([H])C([H])([H])[H],0.7889
train_1793,[H]N([H])C1=NOC(=O)N1C([H])([H])[H],6.224
train_1794,[H]C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[C@@]21[H])C3([H])[H],1.2908
train_1795,[H]C#C[C@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]12O[H],1.2934
train_1796,[H][N-]C1=NNON=N1,1.3934
train_1797,[H]O[C@@]([H])(C([H])=O)[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H],3.6078
train_1798,[H][N-][C+]([H])O[C@@]([H])(C([H])=O)C([H])([H])OC([H])([H])[H],3.5851
train_1799,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C12C([H])([H])[NH+](C1([H])[H])C2([H])[H],1.6035
train_1800,[H]C1=C(C([H])([H])[H])OC(C(=O)N([H])[H])=N1,2.9759
train_1801,[H]C([H])([H])C([H])([H])C(=O)[C@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])C2([H])[H],2.4208
train_1802,[H]C#C[C@]1([H])[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]21[H],1.1095
train_1803,[H]C#C[C@]1([H])O[C@]2([H])C([H])([H])[C@@]1(O[H])C2([H])[H],1.3942
train_1804,[H]OC1=C([H])C([H])=C(O[H])N1C([H])([H])[H],0.3603
train_1805,[H]C(=O)[C@]1([H])O[C@@]([H])(C([H])=O)C1([H])C([H])([H])[H],2.1321
train_1806,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC1([H])[H],1.339
train_1807,[H]C#C[C@@]1(C([H])([H])[H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],1.4975
train_1808,[H]C([H])([H])[C@]1([H])[N@@H+]2[C@]3(C([H])([H])[H])C([H])([H])O[C@@]1([H])[C@]23[H],0.5577
train_1809,[H][C-]1[C@H]2C([H])([H])[NH2+][C@H]3N([H])[C@@]([H])(C1([H])[H])[C@]32[H],2.5511
train_1810,[H]OC([H])([H])C([NH+]1C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0815
train_1811,[H]C([H])([H])[C@@]12[C@@]3([H])[C@H]4[NH2+][C@]1([H])[C@]2([H])[C@]3([H])O4,4.0338
train_1812,[H]C1=C([H])[C@@]23OC([H])([H])[C@]2([H])N([H])[C@@]3([H])C1([H])[H],2.413
train_1813,[H]OC([H])([H])C#C[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21[H],2.8209
train_1814,[H]C(=O)[C@]1(C([H])([H])[H])OC([H])([H])C(C([H])([H])[H])=C1[H],3.4901
train_1815,[H]C#CC1([H])OC(=O)C(=O)O1,4.6809
train_1816,[H]C1=C([H])[C@]2(OC2([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.9066
train_1817,[H]O[C@@]1([H])C([H])([H])O[C@]2([H])O[C@@]1([H])C([H])=C2[H],1.6117
train_1818,[H]C#C[C@@](C#N)(O[H])C([H])([H])C([H])=O,3.8499
train_1819,[H]N([H])C1=NN([H])C(OC([H])([H])[H])=C1C([H])([H])[H],1.5661
train_1820,[H]O[C@@]1([H])C([H])([H])OC([H])([H])C([H])([H])[C@]12OC2([H])[H],1.097
train_1821,[H]N1[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@@]3([H])[C@@]12C#N,2.8743
train_1822,[H]OC([H])([H])C([H])([H])C#CC([H])([H])C(=O)N([H])[H],3.0928
train_1823,[H]C#C[C@@]([H])(C#CC#N)N([H])C([H])([H])[H],5.3296
train_1824,[H]C(=O)C([H])([H])[C@@]1([H])OC([H])([H])C(C([H])([H])[H])=C1[H],4.2915
train_1825,[H][N-]C1O[C@@]2([H])[C@@]3([H])N([H])[C@@]3([H])[C@@]2([H])O1,5.7868
train_1826,[H]/C1=C(\N([H])[H])C2=C(O1)OC([H])([H])O2,1.6853
train_1827,[H]O[C@@]1([H])[C@]2([H])O[C@@]1(C#N)C([H])([H])C2([H])[H],3.8141
train_1828,[H][N-]C1O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C([H])=O,2.5688
train_1829,[H]N1C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],2.5118
train_1830,[H]O[C@]1([H])C([H])([H])C(C([H])([H])[H])=C([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.5806
train_1831,[H]C#C[C@]1([H])[C@]([H])(C([H])([H])O[H])[C@]1([H])C#C[H],1.3302
train_1832,[H]C(=O)N1[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],4.1391
train_1833,[H]C(=O)N1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],4.2438
train_1834,[H]C#C[C@]1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.8528
train_1835,[H]C1=C([H])[C@]2([H])[C@]3([H])C([H])([H])C(=O)[C@@]1([H])[C@]23[H],2.7888
train_1836,[H]OC([H])([H])C#C[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],0.9896
train_1837,[H]C1=NN([H])C2=C1[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],2.8786
train_1838,[H]C([H])([H])C([H])([H])[C@@]1(C#N)C([H])([H])[N@H+]2C([H])([H])[C@]21[H],4.274
train_1839,[H]C1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]3([H])[C@@]2([H])C([H])([H])[C@@]12[H],0.2345
train_1840,[H][N-]C1OC2=NC([H])=C([H])N2C1([H])[H],2.973
train_1841,[H]C#C[C@]([H])(O[H])[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],1.1353
train_1842,[H]C([H])([H])OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]12[H],2.6306
train_1843,[H]C(=O)[C@@]12[N@H+]3[C@@]4(C([H])([H])[H])[C@]1([H])[C@]2([H])[C@@]34[H],4.7871
train_1844,[H]C#C[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.7064
train_1845,[H]O[C@@]12C([H])([H])[C@@]([H])([C@]3([H])O[C@@]31[H])[C@]2([H])C([H])([H])[H],2.4149
train_1846,[H]OC([H])([H])[C@@]1([H])N=C([H])N([H])C([H])([H])C1=O,5.5002
train_1847,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])=O,1.7293
train_1848,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C1([H])[H],1.5364
train_1849,[H]C1=C(C([H])([H])[H])[C@]([H])(C#N)N([H])[C@]1([H])C([H])([H])[H],4.6145
train_1850,[H]C(=O)N1C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],3.7034
train_1851,[H]OC([H])([H])C([H])([H])[N@H+](C([H])([H])[H])C([H])([H])C(=O)N([H])[H],2.7736
train_1852,[H]C#C[C@@]1([H])[C@]2([H])C([H])=C([H])[C@@]1([H])[C@@]2([H])O[H],1.5683
train_1853,[H]C1=NC([H])([H])[C@@]([H])(C#N)C([H])([H])C([H])([H])O1,4.0372
train_1854,[H]C#CC([H])([H])C1(C#N)C([H])([H])OC1([H])[H],2.732
train_1855,[H]ONC1C([H])([H])OC([H])([H])C([H])=C([H])C1([H])[H],1.4173
train_1856,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])[N@@H+](C([H])([H])[H])C1([H])[H],3.2921
train_1857,[H]C([H])([H])C#CC(=O)[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],2.6901
train_1858,[H]N([H])C1=C(C([H])([H])[H])N([H])C(C#N)=N1,5.9612
train_1859,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1=O,1.9277
train_1860,[H]C(=O)C1=NC(C([H])([H])[H])=NN1C([H])([H])[H],4.1257
train_1861,[H]N([H])C(=O)[C@@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],3.3757
train_1862,[H][C+]1[C@H]2C([H])([H])[C@]3([H])[C@@]2([H])[C@]3([H])C(=O)N1[H],2.4792
train_1863,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[C@@]1([H])O[H],1.5795
train_1864,[H]C(=O)[C@]1([H])OC([H])([H])[C@@]12N([H])[C@]2([H])C([H])([H])[H],1.3246
train_1865,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.5602
train_1866,[H]C([H])([H])[C@]1([H])[N@H+]([C@@]2([H])C([H])([H])O[C@@]2([H])C([H])([H])[H])C1([H])[H],2.747
train_1867,[H]C([H])([H])OC(=O)N1[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],2.3868
train_1868,[H]OC1=NN([H])C2=C1N=NN2[H],5.1105
train_1869,[H]C#CC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.7879
train_1870,[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])N(C([H])=O)C1([H])[H],5.1433
train_1871,[H]O[C@@]([H])(C([H])([H])OC([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],2.4126
train_1872,[H]OC1=C([H])N([H])C(=O)N1C([H])=O,7.4197
train_1873,[H]C(=O)C1=C(C([H])([H])C([H])([H])[H])N=NO1,4.261
train_1874,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H],1.3972
train_1875,[H]O[C@]1([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])O[C@]2([H])[C@@]13[H],1.6232
train_1876,[H]O[C@]1([H])[C@]2([H])OC([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H],1.887
train_1877,[H][N-][C+]([H])OC([H])([H])C1=C([H])N([H])N=N1,1.0854
train_1878,[H]C([H])([H])C([H])([H])[C@@]12O[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C2([H])[H],1.7809
train_1879,[H]O[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.3161
train_1880,[H]N1[C@@]2([H])C([H])([H])[C@@](C#N)(C([H])([H])[H])C([H])([H])[C@@]12[H],3.0973
train_1881,[H]O[C@@]1([H])[C@@]2([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]21[H],2.8495
train_1882,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])[N@H+]3[C@]2([H])C(=O)[C@]31[H],2.8969
train_1883,[H]C#CC([N-][H])OC([H])([H])C(=O)C([H])([H])[H],1.8699
train_1884,[H]C1=NC(=O)C(OC([H])([H])[H])=C([H])N1[H],8.0221
train_1885,[H]OC1([C@]2([H])OC([H])([H])C2([H])[H])C([H])([H])OC1([H])[H],2.0536
train_1886,[H]C1=NN=C(N([H])C(=[N+]([H])[H])C([H])([H])[H])N1,9.3376
train_1887,[H]OC([H])([H])[C@@]1([H])OC([H])([H])O[C@@]1([H])C#N,2.6429
train_1888,[H]OC([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C#CC([H])([H])[H],2.48
train_1889,[H]N1[C@]2([H])C(=O)C([H])([H])[C@]12C(=O)C([H])([H])[H],2.5047
train_1890,[H]C#CC([H])([H])[N@@H+](C([H])([H])C#N)C([H])([H])C([H])([H])[H],3.9083
train_1891,[H]O[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])=C([H])[C@@]2([H])[C@]13O[H],2.0079
train_1892,[H]N1[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]2([H])[C@]13C#N,3.9742
train_1893,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]12C([H])([H])[C@@]([H])(C#N)C2([H])[H],4.4267
train_1894,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1(OC([H])=O)C([H])([H])[H],3.7569
train_1895,[H]C([H])([H])OC([NH2+]C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.7276
train_1896,[H]N1C([H])([H])C(=O)C12C([H])([H])[NH+](C([H])([H])[H])C2([H])[H],3.0713
train_1897,[H]C(=O)[C@]1([H])C([H])([H])OC(=O)C([H])([H])C1([H])[H],2.5024
train_1898,[H]N1C([H])([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])[C@]13C#N,4.0738
train_1899,[H]/N=C(\[H])N([H])C(=O)[C@]1([H])N([H])C1([H])[H],1.2556
train_1900,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],0.198
train_1901,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]21[H],0.513
train_1902,[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],1.7796
train_1903,[H]C#CC1=C(C#C[H])OC([H])=N1,1.4796
train_1904,[H]C(=O)C([H])([H])NC1=[N+]([H])C([H])=NO1,5.9776
train_1905,[H]C1=NC(C([H])([H])[H])=NC(C([H])([H])[H])=N1,0.6644
train_1906,[H]C#CC1([NH+](C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1([H])[H],2.0534
train_1907,[H]OC([H])([H])[C@]1(C([H])([H])[H])[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])=O,1.3
train_1908,[H]C1([H])[N@H+]2C([H])([H])[C@@]3([H])[C@]1([H])[C@@]23C#N,4.8175
train_1909,[H]C#C[C@]1(C([H])([H])[H])C([H])=C([H])[C@@]2([H])N([H])[C@@]12[H],1.2494
train_1910,[H]C1=C(C2([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.2937
train_1911,[H]OC1=C([H])C(C#N)=C(N([H])[H])N1[H],5.327
train_1912,[H]C#C[C@]([H])(N([H])[C@]([H])(C#N)C([H])([H])[H])C([H])([H])[H],4.4682
train_1913,[H]C#C[C@]1([H])[C@]2([H])C3(O[C@]12[H])C([H])([H])C3([H])[H],1.7181
train_1914,[H]C(=O)N1[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.8351
train_1915,[H]C(=O)[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])=O,4.3769
train_1916,[H]O[C@]([H])(C#N)C([H])([H])[NH+]1C([H])([H])C([H])([H])C1([H])[H],5.9799
train_1917,[H]C1=NOC(C([H])([H])[H])=C(F)C1=O,3.1734
train_1918,[H]O[C@@]1(C([H])([H])C([H])([H])[H])C(=O)C([H])([H])N([H])C1([H])[H],0.8915
train_1919,[H]C(=O)[C@]1([H])N([H])[C@]1(C(=O)N([H])[H])C([H])([H])[H],4.3628
train_1920,[H]C1=C([H])[C@@]2([H])C(=O)[C@@](C([H])([H])[H])(C1([H])[H])C2([H])[H],2.753
train_1921,[H]OC([H])([H])[C@@]12[N@@H+](C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H])C2([H])[H],2.5909
train_1922,[H]C([H])([H])O[C@@]12C([H])([H])O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.9206
train_1923,[H]OC1=C(C([H])([H])O[H])OC([H])=C1C([H])([H])[H],3.1675
train_1924,[H]/C1=C(\[H])C([H])([H])C([H])([H])C(=O)C([H])([H])OC1([H])[H],3.4379
train_1925,[H]C([H])([H])[C@@]12[N@H+]3[C@]1(C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]3([H])[C@]21[H],1.905
train_1926,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])O[C@]1(C([H])([H])[H])C2([H])[H],1.6413
train_1927,[H]C#C[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.7464
train_1928,[H]C(=O)[C@@]1([H])[N@@H+](C2(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H],2.8615
train_1929,[H]N([H])C1=NON=C1N(=O)=O,3.5683
train_1930,[H]ONC1C(=O)OC([H])([H])C1([H])[H],4.0812
train_1931,[H]O[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])OC(=O)[C@]32[H],5.3162
train_1932,[H]O[C@]1([H])C([H])=C([H])N([H])C(=O)C1([H])[H],3.2663
train_1933,[H][N-][C+]([H])OC1=C([H])C([H])=NN1[H],2.191
train_1934,[H]O[C@@]12[C@@]3([H])[N@H+](C([H])([H])[H])[C@]1([H])[C@]1([H])[C@@]3([H])[C@]21[H],1.1341
train_1935,[H]OC([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C#N,3.7449
train_1936,[H]C([H])([H])OC([H])([H])[C@]([H])(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.9567
train_1937,[H]C([H])([H])O[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C#N,4.2209
train_1938,[H]C1=NC([H])=C(OC([H])(C([H])([H])[H])C([H])([H])[H])O1,2.9197
train_1939,[H]C#C[C@@]1([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.4574
train_1940,[H]O[C@@]1([H])C([H])([H])[C@@]2(N([H])C2([H])[H])[C@@]2([H])N([H])[C@@]12[H],1.3951
train_1941,[H]C1([H])O[C@]2([H])[C@]([H])(O1)[C@]2([H])[NH+]1C([H])([H])C1([H])[H],2.1217
train_1942,[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H],3.6
train_1943,[H]OC1=NC([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])N1[H],2.2896
train_1944,[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,2.6238
train_1945,[H]C1=C([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]2([H])C1([H])[H],1.6631
train_1946,[H]OC1=NN([H])C(C([H])=O)=C1C([H])([H])[H],1.7303
train_1947,[H]C1([H])[N@H+]2[C@]3([H])[C@@]2([H])[C@]2([H])O[C@@]1([H])[C@]32C([H])([H])[H],1.9717
train_1948,[H]N1[C@]2([H])[C@@]1(C([H])([H])[H])[C@]1([H])N([H])[C@]21C([H])([H])[H],3.0301
train_1949,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])=O)C([H])([H])[H],3.9352
train_1950,[H][N-]C1=C([H])NON=C1[H],2.164
train_1951,[H][N-][C+]([H])OC1=C([H])C([H])=C(N([H])[H])O1,3.6517
train_1952,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],2.1653
train_1953,[H]C([H])([H])C1(C([H])([H])[H])O[C@]2([H])C([H])([H])[C@]2([H])OC1([H])[H],0.4652
train_1954,[H]C1=C([H])[C@@]2([H])N(C1=O)C2(C([H])([H])[H])C([H])([H])[H],4.3411
train_1955,[H]OC1=C(C([H])([H])C([H])([H])[H])N=NN1C([H])([H])[H],4.1653
train_1956,[H]OC([H])([H])C1=C([H])[C@]([H])(C#N)OC1([H])[H],5.7831
train_1957,[H]C1=C2C([H])([H])N([H])C(=O)[C@]2([H])C([H])([H])C1([H])[H],3.5914
train_1958,[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H],2.2938
train_1959,[H][N-]C1O[C@]2([H])O[C@@]1([H])C([H])=C([H])C2([H])[H],2.6074
train_1960,[H]O[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])C3([H])[H],0.9524
train_1961,[H]C#C[C@@]1(C([H])([H])[H])O[C+]([H])[NH2+]C1([H])[H],1.6262
train_1962,[H]C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],0.083
train_1963,[H]C(=O)N([H])C(=O)[C@]([H])(C#N)N([H])[H],1.5276
train_1964,[H]OC1=NC(=O)C(C([H])([H])[H])=NO1,3.7023
train_1965,[H]C1([H])OC(=O)[C@]2([H])C([H])([H])[C@]12[H],4.5061
train_1966,[H][C-]1[C@@H]2[C@]3([H])[N@H+](C1([H])[H])[C@]3([H])[C@]1([H])O[C@]21[H],1.0308
train_1967,[H]C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.5591
train_1968,[H]N1N=C([C@]2([H])N([H])C2([H])[H])N([H])C1=O,2.0921
train_1969,[H]C#C[C@]12O[C@]3([H])C([H])([H])[N@H+](C1([H])[H])[C@]23[H],0.6438
train_1970,[H]C#C[C@@]1([H])O[C@H]2[NH2+]C([H])([H])C([H])([H])[C@]21[H],3.6481
train_1971,[H]O[C@@]12C([H])([H])C([H])=C([H])[C@]1(OC([H])([H])[H])C2([H])[H],2.0254
train_1972,[H]C1([H])O[C@@]2([H])[C@@]([H])(OC1=O)[C@@]2([H])C([H])([H])[H],3.5878
train_1973,[H]C([H])(C#N)[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])C#N,3.7053
train_1974,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]21[H],1.7963
train_1975,[H]C1([H])C([H])([H])[C@@]2([H])[C@]3([H])O[C@]3([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],1.8487
train_1976,[H]C#CC([H])([H])N([H])[C@@]1([H])C(=O)C([H])([H])C1([H])[H],3.1429
train_1977,[H]N1C([H])([H])[C@]2(C#N)[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],4.7072
train_1978,[H]OC1=C([H])N=C(C([H])([H])[H])OC1=O,1.6948
train_1979,[H]C([H])([H])C#C[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],1.7737
train_1980,[H]C1=C(C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])O[C@]1([H])C2([H])[H],1.8013
train_1981,[H]C1=C(NC([H])([H])[H])N=N[N+](C([H])([H])[H])=N1,2.5777
train_1982,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@]1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.6568
train_1983,[H]C([H])([H])C#C[C@@]1(C([H])([H])[H])O[C@@]1([H])C#N,3.9241
train_1984,[H]C(=O)C1=C([H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],6.0107
train_1985,[H]OC1=C([H])C([H])=C([H])N1C([H])([H])C([H])=O,2.5752
train_1986,[H]N1[C@@]2([H])C(=O)C([H])([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],3.1591
train_1987,[H]C([H])([H])C#C[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.975
train_1988,[H][N-]C(OC([H])([H])C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],1.2536
train_1989,[H]C([H])([H])OC1[NH2+]C([H])([H])[C@]2([H])[N@H+]1[C@]2([H])C([H])([H])[H],1.368
train_1990,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])O[C@]1([H])[C@@]23[H],2.5772
train_1991,[H]O[C@@]12C([H])([H])[N@H+]3[C@@](C([H])([H])C([H])([H])[H])(C1([H])[H])[C@]32[H],2.0387
train_1992,[H]C#CC1=C([H])C([H])=C([H])N([H])C1=O,4.1825
train_1993,[H]C1=NN=NN1C(=O)C#N,2.9476
train_1994,[H][N-]C1O[C@]2(C1([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H],3.7505
train_1995,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C#CC#N,4.3468
train_1996,[H]C(=O)[C@]12O[C@@]1([H])C([H])([H])[C@@]2([H])C#N,5.3425
train_1997,[H]C#C[C@](C([H])([H])[H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],2.2459
train_1998,[H]C#CC1=C(C([H])([H])O[H])N=C([H])O1,1.6909
train_1999,[H]O[C@@]([H])(C1=C([H])N([H])N=C1N([H])[H])C([H])([H])[H],0.7387
train_2000,[H]C(=O)N([H])/C([H])=N/C1([H])C([H])([H])C1([H])[H],1.8316
train_2001,[H]N(C(=O)C([H])([H])OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],3.0838
train_2002,[H]C1=C(C([H])([H])C([H])([H])[H])C(=O)C([H])([H])C1=O,2.2484
train_2003,[H][N-]C1=C(N([H])C([H])([H])[H])C([H])=[N+]([H])N=N1,5.3841
train_2004,[H]N(C(=O)C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],3.4405
train_2005,[H]C(=O)C1=C([H])N=C([H])N1C([H])([H])[H],5.0541
train_2006,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=O,3.4854
train_2007,[H]O[C@@]1([H])[C@]2([H])[N@H+]3[C@]2([H])[C@@]([H])(O[H])[C@]31C([H])([H])[H],2.7341
train_2008,[H]O[C@@]1([H])[C@]2([H])N([H])[C@@]1([H])[C@]21O[C@]1([H])C([H])([H])[H],1.5193
train_2009,[H]C(=O)C1=C([H])N(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],5.6665
train_2010,[H]C#C[C@@]1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C1([H])[H],1.9372
train_2011,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)[C@]1([H])C2([H])[H],2.9004
train_2012,[H]O[C@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C14([H])OC324[H],3.1436
train_2013,[H]N1C([H])([H])C1([C@]1([H])N([H])C1([H])[H])[C@]1([H])N([H])C1([H])[H],2.8126
train_2014,[H]C1([H])[N@H+]2[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]3(OC3([H])[H])[C@]21[H],1.0326
train_2015,[H]OC([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])O[H],1.9801
train_2016,[H]O[C@@]([H])(C1=C([H])[C@]2([H])[N@H+](C1([H])[H])C2([H])[H])C([H])([H])[H],2.0273
train_2017,[H]C(=O)[C@@]1([H])[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],2.2299
train_2018,[H]C1([H])OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O1,1.3207
train_2019,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]21[H],1.8805
train_2020,[H]C#C[C@]12[NH2+][C+]([H])[N@@H+]3[C@]([H])(C1([H])[H])[C@@]32[H],1.9664
train_2021,[H]OC([H])([H])[C@]1(C([H])([H])C([H])=O)C([H])([H])[C@]1([H])C([H])([H])[H],3.055
train_2022,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[C@@]1([H])O2,2.406
train_2023,[H]C1=C([H])[C@]2([H])O[C@]([H])(C1([H])[H])[C@@]1([H])N([H])[C@@]21[H],2.9419
train_2024,[H]OC([H])([H])C(=O)C1=NON=C1[H],1.9217
train_2025,[H]N([H])C(=O)O[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],3.6427
train_2026,[H]OC([H])([H])[C@@]12[N@@H+]3C([H])([H])[C@]3([H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.9579
train_2027,[H]C([H])([H])OC1[NH2+]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],0.8368
train_2028,[H]C1=C(N([H])[H])N([H])C([H])=C1C(=O)C([H])([H])[H],4.7536
train_2029,[H]C1([H])OC([H])([H])C2(C([H])([H])O1)C([H])([H])OC2([H])[H],2.0192
train_2030,[H]C1=C([H])[C@]2([H])N([H])C([H])([H])C(=O)[C@@]1([H])C2([H])[H],2.4699
train_2031,[H]C1=N[N+]2=C(N1)O/N=C\2N([H])[H],4.0383
train_2032,[H]C([H])([H])[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])[C@]1([H])O[C@@]3([H])[C@@]12[H],1.8532
train_2033,[H]C1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C#N,4.3237
train_2034,[H]C#CC([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,0.9377
train_2035,[H]C1=C([H])[C@]2(N([H])C2([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.7972
train_2036,[H]O[C@@]12C([H])([H])O[C@]1([H])[C@@]2(OC([H])([H])[H])C([H])([H])[H],1.5097
train_2037,[H]N1[C@]2([H])C(=O)C(=O)[C@@]1([H])[C@]2([H])C([H])([H])[H],3.818
train_2038,[H]C1=C([H])N(C([H])([H])[H])C(N(C([H])([H])[H])C([H])([H])[H])=N1,3.1005
train_2039,[H]OC([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.351
train_2040,[H]C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],3.2811
train_2041,[H]C#C[C@]([H])(C([H])=O)[C@]1([H])O[C@]1([H])C([H])([H])[H],2.842
train_2042,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]12[H],2.6705
train_2043,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]1(C(=O)C([H])([H])[H])C([H])([H])[H],1.7641
train_2044,[H]C1=C([H])[C@]2([H])[C@]3([H])O[C@]([H])(C1([H])[H])C([H])([H])[C@]23[H],1.2825
train_2045,[H]O[C@]1([H])[C@]2([H])[C@@]3([H])[N@H+](C3([H])[H])C([H])([H])[C@]12[H],2.3217
train_2046,[H]C(=O)C([H])([H])[C@@]1([H])N([H])C([H])([H])[C@@]1([H])C#N,4.5574
train_2047,[H]O[C@]12[C@@H]3[C-]([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C3([H])[H],1.368
train_2048,[H]C([H])([H])C([H])([H])O[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],0.9946
train_2049,[H]N1[C@@]2(C([H])([H])[H])[C@]1([H])C(=O)[C@]21N([H])C1([H])[H],5.093
train_2050,[H]C#CC([H])([H])O[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],1.2775
train_2051,[H]O[C@@]([H])(C1=NN(C([H])([H])[H])N=C1[H])C([H])([H])[H],1.8725
train_2052,[H]C([H])([H])[C@]1([H])O[C@@]([H])(C#N)[C@]([H])(C([H])([H])[H])O1,3.3866
train_2053,[H]C1=C([H])[C@]2([H])C([H])([H])[N@H+]3[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]13[H],1.3719
train_2054,[H]C1=C2C(=C([H])N1[H])C([H])([H])C([H])(C([H])([H])[H])C2([H])[H],1.497
train_2055,[H]C(=O)N([H])[C@@]12C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[H],2.9978
train_2056,[H]C#CC1=C([H])[C@]([H])(C([H])([H])[H])C(=O)C1([H])[H],2.1595
train_2057,[H]OC([H])([H])[C@]1([H])N([H])[C@]1([H])C#CC([H])([H])C([H])([H])[H],2.1943
train_2058,[H]C1=N[C@]([H])(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])O1,2.2092
train_2059,[H]C#C[C@@]12C([H])([H])O[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[H],0.9294
train_2060,[H]C1=NN(C([H])([H])C([H])([H])[H])N=N1,2.9968
train_2061,[H]O[C@@]1([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],1.4468
train_2062,[H]C1=NN2C(=C1[H])C([H])([H])C([H])([H])C2([H])[H],2.9722
train_2063,[H]OC([H])([H])C1=C([H])C([H])([H])OC(=O)C1([H])[H],4.7183
train_2064,[H]C([H])([H])C1=NOC(=O)C(F)=N1,3.3851
train_2065,[H]OC([H])([H])C1([C@]([H])(O[H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.6282
train_2066,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C2(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H],1.3263
train_2067,[H]C([H])([H])C#CC([H])([H])[NH+]1C([H])([H])C1([H])[H],1.7018
train_2068,[H]C#C[C@]1([H])OC([H])([H])OC([H])([H])C1([H])[H],1.8102
train_2069,[H]O[C@@]12[C@@]3([H])[N@H+]4[C@]1([H])[C@@]4([H])[C@]32C([H])([H])[H],1.2363
train_2070,[H]OC([H])([H])C#CC#N,5.7112
train_2071,[H]C#C[C@@]12O[C@]1([H])C([H])([H])[NH2+]C2N([H])[H],2.0264
train_2072,[H]N1C(=O)OC([H])([H])[C@@]12C([H])([H])[C@]2([H])C([H])([H])[H],5.1895
train_2073,[H]C1=NC([H])([H])C([H])([H])N=C2N1C([H])([H])C2([H])[H],2.9179
train_2074,[H]C([H])([H])[C@@]1([H])[C@]2([H])[C@]3([H])C([H])([H])O[C@]3([H])[C@]12[H],1.7802
train_2075,[H]C#C[C@]1([H])O[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.5382
train_2076,[H]O[C@@]1(C#N)[C@@H]([NH2+]C([H])([H])[H])N([H])C1([H])[H],4.692
train_2077,[H]C#C[C@@]([H])(O[H])C([H])([H])C([H])=O,3.1219
train_2078,[H]C#C[C@]1([H])[C@]2([H])N([H])C([H])([H])C(=O)[C@@]21[H],2.8194
train_2079,[H]C1([H])C(=O)[C@@]2([H])C([H])([H])[C@]1([H])[C@@]21OC1([H])[H],4.0314
train_2080,[H]C#C[C@]1([H])C([H])([H])C(=O)[C@@]1(O[H])C([H])([H])[H],1.237
train_2081,[H]C([H])([H])C([H])([H])O[C@]12C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])[H],2.1498
train_2082,[H]C(=O)[C@@]1([H])N([H])[C@@]12C([H])([H])[N@H+]1C([H])([H])[C@]12[H],2.4084
train_2083,[H]OC([H])([H])[C@](C#N)(C([H])([H])[H])C([H])([H])C([H])=O,2.3154
train_2084,[H]C1=C(C([H])([H])[H])C([H])([H])OC2(C1([H])[H])C([H])([H])C2([H])[H],1.1916
train_2085,[H][N-][C+]([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])N([H])[C@@]12[H],4.6328
train_2086,[H]C(=O)N([H])[C@]1([H])[C@]2([H])O[C@]2([H])[C@]1([H])C([H])([H])[H],2.5728
train_2087,[H][N-][C+]([H])OC1=NON=C1C([H])([H])[H],1.3207
train_2088,[H]C([H])([H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])[C@]12[H],4.0969
train_2089,[H]C#C[C@]1(C([H])([H])OC([H])([H])[H])O[C@@]1([H])C([H])([H])[H],2.6617
train_2090,[H]C1([H])OC([H])([H])C1([H])[C@]1([H])C([H])([H])[C@]1([H])C#N,3.8973
train_2091,[H][N-]C1O[C@@]([H])(C([H])=O)C([H])([H])C1([H])[H],4.244
train_2092,[H]OC1=C([H])C(C#N)=C([H])N1[H],5.872
train_2093,[H]O[C@]1([H])C([H])([H])OC([H])([H])C(=O)N([H])C1([H])[H],3.6532
train_2094,[H]C(=O)C(C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.7734
train_2095,[H]C([H])([H])[C@]12C([H])([H])[C@](C([H])([H])[H])(C1([H])[H])[C@@]1([H])O[C@@]21[H],1.818
train_2096,[H]C#C[C@@]1([H])[NH2+][C+]([H])N([H])C12C([H])([H])C2([H])[H],2.9766
train_2097,[H]C([H])([H])[C@@]12[N@H+]3[C@@]4([H])C([H])([H])[C@]1([H])[C@@]4(C([H])([H])[H])[C@]32[H],1.8168
train_2098,[H]N([H])C(=O)N1C(=O)C([H])([H])C([H])([H])C1([H])[H],6.3881
train_2099,[H]C([H])([H])[NH2+]C(C#N)OC([H])(C([H])([H])[H])C([H])([H])[H],3.4365
train_2100,[H]C(=O)O[C@]12C([H])([H])[C@]3([H])C14([H])OC324[H],4.0778
train_2101,[H]C1=NC([H])=C([H])N=C1C#CC([H])([H])[H],1.2751
train_2102,[H][N-]C1OC(C([H])([H])[H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],2.1434
train_2103,[H]N1C(=O)C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2([H])[C@]13[H],3.8882
train_2104,[H]C1=NN=C([H])N1[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],6.3738
train_2105,[H]C([H])([H])[N@@H+]1[C@@]2([H])[C@]3([H])[C@@]4([H])[C@]([H])(O[C@@]24[H])[C@]13[H],1.2398
train_2106,[H][N-]C1OC(N([H])[H])=C([H])N[CH+]1C([H])([H])[H],4.1825
train_2107,[H]C1=C(C([H])([H])[H])C(=O)C(=O)N1C([H])([H])[H],5.6043
train_2108,[H]C1([H])OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],1.9547
train_2109,[H]C([H])([H])[C@]12O[C@@]1(C#N)C([H])([H])C2=O,1.4066
train_2110,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H],1.7332
train_2111,[H]C1([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],0.0002
train_2112,[H]O[C@]12C([H])([H])[N@@H+]3[C@]([H])(C1([H])[H])[C@]1([H])[C@@]2([H])[C@]31[H],1.1076
train_2113,[H]OC([H])([H])[C@@](O[H])(C(=O)N([H])[H])C([H])([H])[H],2.9983
train_2114,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C(=O)C1([H])C([H])([H])C1([H])[H],3.2287
train_2115,[H]C1([H])O[C@]2([H])C([H])([H])O[C@@]1([H])C([H])([H])C2([H])[H],1.1405
train_2116,[H]C1=C([H])[C@@]2([H])[N@@H+](C([H])([H])[C@]1([H])OC([H])([H])[H])C2([H])[H],1.4056
train_2117,[H]O[C@]1([H])C([H])([H])C(=O)[C@]([H])(C#N)C1([H])[H],5.9687
train_2118,[H]OC1=C([H])C([H])=C([H])C(C([H])=O)=C1[H],4.0824
train_2119,[H]O[C@@]12C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H],1.2587
train_2120,[H]C([H])([H])OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],1.1546
train_2121,[H]C([H])(C#N)[C@@]1([H])C([H])([H])[C@@]1([H])C#N,3.5449
train_2122,[H][N-]C1O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],2.7501
train_2123,[H]C([H])([H])C(=O)N1[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],3.7023
train_2124,[H]C1=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.32
train_2125,[H]C1=C([H])[C@]2([H])O[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],1.5253
train_2126,[H]C#C[C@]12[C@]3([H])[N@@H+]4[C@@]1(C([H])([H])[H])[C@@]2([H])[C@@]43[H],1.3276
train_2127,[H]O[C@@]1(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.1727
train_2128,[H]C1=C([H])N2[C@H](N1)[C@@]1([H])[C@]2([H])[C@]1([H])C([H])([H])[H],3.7006
train_2129,[H]C(=O)C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.0777
train_2130,[H]O[C@@]1([H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.2357
train_2131,[H]OC1=NN([H])C(C([H])([H])C([H])=O)=C1[H],1.1492
train_2132,[H]O[C@@]1([H])C([H])([H])[C@@]12OC([H])([H])C21C([H])([H])C1([H])[H],2.8627
train_2133,[H]C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.8878
train_2134,[H][N-]C1N([H])[C+]([H])[NH2+][C@@]1([H])C1([H])C([H])([H])C1([H])[H],3.2235
train_2135,[H]OC([H])([H])C([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]1([H])OC([H])([H])[H],2.9866
train_2136,[H]/N=C(\N([H])C([H])=O)[C@]([H])(C#N)O[H],5.3906
train_2137,[H]C1([H])C(=O)[C@@]2([H])[C@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]12[H],2.9923
train_2138,[H]OC([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=O)C([H])([H])[H],3.6601
train_2139,[H]C(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]1([H])C([H])([H])[H],3.838
train_2140,[H]C1=NC2=C(N=C1[H])/C([H])=C(/[H])O2,1.0703
train_2141,[H]C([H])([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.9419
train_2142,[H]C1=C(C(=O)N([H])[H])C([H])([H])C([H])([H])C1=O,5.6705
train_2143,[H]C1([H])O[C@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.2239
train_2144,[H]N1C(=O)[C@@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]32[H],4.059
train_2145,[H]C1=C(F)N=C(N([H])[H])C([H])=C1C([H])([H])[H],3.3542
train_2146,[H]C([H])([H])O[C@@]1([H])OC([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.3403
train_2147,[H]C(=O)C#CC([H])([H])[NH+]1C([H])([H])C1([H])[H],3.9549
train_2148,[H]O[C@@]12[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@]1([H])[C@@]3([H])[C@@]2([H])O[H],1.4002
train_2149,[H]C([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@@]23C([H])([H])[H],1.4904
train_2150,[H]C1=C2N([H])C(=O)[C@@]3([H])[C@]2([H])[C@@]3([H])C1([H])[H],3.0817
train_2151,[H]C(=O)C(=O)N(C([H])([H])[H])C([H])([H])C([H])=O,1.8082
train_2152,[H]C(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1([H])N([H])C1([H])[H],2.4458
train_2153,[H]OC([H])([H])C1([C@]([H])(O[H])C([H])([H])O[H])C([H])([H])C1([H])[H],2.4412
train_2154,[H]C([H])([H])[C@]1([H])[C@@]2([H])C34([H])OC23([H])[C@]14[H],2.0114
train_2155,[H]O[C@]1([H])/C([H])=C([H])\C([H])=C(\[H])C([H])([H])OC1([H])[H],2.0574
train_2156,[H]C1=NC([H])=C(C([H])([H])[H])C(F)=C1N([H])[H],2.2345
train_2157,[H][N-]C1=C([H])[C-]([H])C(=O)N1C([H])([H])[H],2.6861
train_2158,[H]C1=C([H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O,5.275
train_2159,[H][N-]C1OC([H])([H])[C@]2([H])C(=O)C([H])([H])[N@H+]12,2.0905
train_2160,[H]C1=C([H])[C@@]2([H])[C@@]3([H])N1C(=O)C([H])([H])[C@@]23[H],3.479
train_2161,[H][N-]C1OC([H])([H])[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]12[H],3.4887
train_2162,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]12O[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],1.3727
train_2163,[H]C([H])([H])C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C(=O)[C@@]12C([H])([H])[H],2.2873
train_2164,[H]C#C[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])OC1([H])[H],1.2334
train_2165,[H][N-]C1ON=C(N([H])[H])C([H])=C1[H],4.3843
train_2166,[H]C(=O)[C@]1([H])[N@@H+]2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]21[H],1.5227
train_2167,[H]C#CC([H])([H])[C@]([H])(N([H])[H])C(F)(F)F,0.5405
train_2168,[H]C(=O)[C@]1([H])[N@H+]2C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]13[H],3.7684
train_2169,[H]C([H])([H])C(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])C#N,4.0819
train_2170,[H]C([H])([H])[C@@]12O[C@]3([H])[C@@]([H])(O[C@]13[H])C([H])([H])C2([H])[H],0.3264
train_2171,[H][C+]1[NH2+][C@]2([H])[C@]([H])(O1)OC([H])([H])[C@]2([H])C([H])([H])[H],1.0556
train_2172,[H]C1=C(N([H])[H])N=C(C([H])(C([H])([H])[H])C([H])([H])[H])N1[H],2.7191
train_2173,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H],1.647
train_2174,[H]C1([H])O[C@@]2([H])C([H])([H])[C@@]23O[C@]1([H])C([H])([H])C3([H])[H],2.0453
train_2175,[H]O[C@@]12[C@H]3[NH2+]C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])N3[H],3.396
train_2176,[H]C([H])([H])C(=O)C1(C(=O)C([H])([H])[H])OC1([H])[H],1.9444
train_2177,[H]N1N=C(C([H])([H])[H])N=C1C([H])(C([H])([H])[H])C([H])([H])[H],2.6611
train_2178,[H]N1[C@H]2[NH2+]C([H])([H])C([H])([H])[C@@]2([H])C(=O)C1([H])[H],1.2065
train_2179,[H]C([H])([H])[C@]12[N@@H+]3C([H])([H])[C@]4([H])[N@H+](C1([H])[H])[C@@]2([H])[C@]34[H],0.2713
train_2180,[H]N1[C@@]2([H])[C@]1([H])[C@]13OC([H])([H])O[C@]21C3([H])[H],2.1172
train_2181,[H]C(=O)[C@@]1(C([H])([H])[H])C(=O)N([H])C1([H])[H],3.204
train_2182,[H]/N=C(\[H])N([H])C(=O)C([H])([H])C([H])([H])C([H])=O,2.198
train_2183,[H]C#C[C@@]1([H])[N@H+]2[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]13[H],1.9642
train_2184,[H]N([H])C(=O)[C@@]1([H])O[C@@]1([H])[C@]1([H])N([H])C1([H])[H],4.8747
train_2185,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@@]21[H],1.1624
train_2186,[H]C(=O)C([H])([H])OC(=O)N([H])[H],3.9862
train_2187,[H]OC1=C([H])N([H])C(=O)C(C([H])([H])[H])=N1,2.15
train_2188,[H]O[C@]12C([H])([H])[C@]3([H])[C@]4([H])[C@@]1([H])[C@]4([H])[C@]3([H])C2([H])[H],1.2747
train_2189,[H]OC([H])([H])C1([C@]([H])(C#N)O[H])C([H])([H])C1([H])[H],6.1957
train_2190,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.3208
train_2191,[H]C(=O)N1N=C(C([H])([H])[H])C([H])=C1[H],4.3022
train_2192,[H]O[C@@]12C([H])([H])C([H])([H])[C@@]34C([H])([H])[N@@H+]([C@]13[H])[C@@]24[H],1.463
train_2193,[H]OC1=C(O[H])N([H])N=C1C([H])([H])O[H],1.3145
train_2194,[H]C#CC([H])([H])OC1=NOC([H])=C1[H],1.5975
train_2195,[H]C1([H])C([H])([H])C2(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],0.2307
train_2196,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.208
train_2197,[H]C#C[C@@]12O[C@@]3(C([H])([H])[H])[C@]1([H])O[C@]32[H],0.5022
train_2198,[H][C-]1[C@@H]2C([H])([H])[C@@]3([H])[N@@H+]4C([H])([H])[C@@]3(C1([H])[H])[C@]24[H],1.8816
train_2199,[H]O[C@]1([H])C2(O[C@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H],0.5111
train_2200,[H]OC([H])([H])[C@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([H])[H],2.3995
train_2201,[H]C1([H])[C@]2([H])C(=O)[C@]([H])(C#N)[C@@]1([H])C2([H])[H],5.4475
train_2202,[H]O[C@]1([H])[C@]2([H])C(=O)C([H])([H])N([H])C([H])([H])[C@]12[H],2.5384
train_2203,[H]O[C@@]([H])(C1=NN([H])C([H])=N1)C([H])([H])[H],4.1326
train_2204,[H]C1=C([H])C([H])([H])C([H])(OC2([H])C([H])([H])C2([H])[H])C1([H])[H],1.0061
train_2205,[H]/N=C(\[H])N(/C(C#N)=N/C([H])([H])[H])C([H])([H])[H],1.1087
train_2206,[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])=C1[H],0.7215
train_2207,[H]O[C@]12C([H])([H])C([H])([H])[C@]3([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@@]43[H],1.3875
train_2208,[H]C1=NN([H])C2=C1OC(=O)O2,2.7423
train_2209,[H]O[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.414
train_2210,[H]O[C@@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C1=O,4.2109
train_2211,[H]OC([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])=O)C([H])([H])[H],1.5847
train_2212,[H]C1([H])[N@H+]2[C@@]3([H])[C@]4([H])C([H])([H])[C@@]([H])(C([H])([H])[C@]14[H])[C@@]23[H],1.5796
train_2213,[H]N([H])C(=O)N1C(=O)OC([H])([H])C1([H])[H],7.2681
train_2214,[H]C#C[C@@]1([H])[C@]2([H])[N@@H+]3[C@@]1([H])[C@]3([H])[C@]2([H])O[H],1.7781
train_2215,[H]C([H])([H])C1=NOC2=C1C([H])([H])OC2([H])[H],2.0248
train_2216,[H]N(C(=O)O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H],2.2797
train_2217,[H]C1=C(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])N([H])[C@]12[H],1.3552
train_2218,[H]O[C@]1([H])C([H])([H])N(C([H])=O)C([H])([H])C1([H])[H],3.8841
train_2219,[H]C(=O)[C@]1([H])OC(=O)N([H])[C@]1([H])C([H])([H])[H],5.9062
train_2220,[H][N-][C+]([H])OC1=C([H])C([H])=C(C([H])([H])[H])O1,3.3889
train_2221,[H]O[C@@]1([H])[C@]2([H])O[C@@]1([H])[C@]21O[C@]1([H])C([H])([H])[H],2.1237
train_2222,[H]C1([H])[C@@]2([H])[C@@]3([H])[C@]1([H])[C@]1([H])O[C@@]3([H])[C@]21[H],1.7369
train_2223,[H]OC([H])([H])[C@@]12[NH2+]C(C([H])([H])[H])O[C@]1([H])C2([H])[H],2.1504
train_2224,[H]C1=C2C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C1=O,4.0296
train_2225,[H]C1=C2C(=NO1)C([H])([H])[C@]([H])(C([H])([H])[H])N2[H],4.1184
train_2226,[H]C#C[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@]32[H],0.616
train_2227,[H]N1C2=C(O/C(C([H])([H])[H])=N\2)C([H])([H])C1([H])[H],1.6762
train_2228,[H]N(C([H])([H])[H])[C@]1(C([H])([H])[H])C(=O)OC1([H])[H],4.3713
train_2229,[H]C1=C([H])[C@@]2(C#N)O[C@@]3([H])[C@]1([H])[C@]32[H],4.5814
train_2230,[H]OC([H])([H])[C@]1([H])C(=O)C([H])([H])N1C([H])=O,2.1008
train_2231,[H]C#C[C@]1([H])C([H])([H])[C@]1(C([H])=O)C([H])([H])[H],2.5331
train_2232,[H]C([H])([H])OC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],2.6469
train_2233,[H]C1=NOC(OC2([H])C([H])([H])C2([H])[H])=N1,2.4681
train_2234,[H]N([H])[C@@]([H])(C#CC#N)[C@]1([H])OC1([H])[H],3.8292
train_2235,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[N@H+]3[C@]1([H])[C@]32[H],1.0009
train_2236,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.0553
train_2237,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])C2(C1([H])[H])C([H])([H])C2([H])[H],1.2958
train_2238,[H][N-]C1O[C@@]2([H])[C@]3([H])C([H])([H])[N@@H+](C3([H])[H])[C@@]12[H],3.4748
train_2239,[H]OC([H])([H])[C@]1([H])[C@]2(O[H])[C@]3([H])C([H])([H])[C@]3([H])[C@@]21[H],2.1709
train_2240,[H]C1=C([H])C(=O)N(C([H])([H])[H])N=N1,0.3857
train_2241,[H]N1C(=O)[C@@]23OC([H])([H])[C@@]2([H])[C@]1([H])C3([H])[H],4.6326
train_2242,[H]C#C[C@]([H])(O[H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],3.8624
train_2243,[H]O[C@@]1([H])C2(C([H])([H])OC2([H])[H])[C@@]1([H])C([H])([H])[H],3.1277
train_2244,[H]C(=O)C([H])([H])C([H])([H])C1=C([H])N=C([H])N1[H],1.2253
train_2245,[H]N1C([H])([H])[C@@]1([H])C1(C#N)C([H])([H])C1([H])[H],3.7874
train_2246,[H]OC([H])([H])C([H])([H])[C@@]([H])(OC([H])=O)C([H])([H])[H],3.1715
train_2247,[H]C1=C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N=NN1[H],3.874
train_2248,[H]O[C@@]1([H])C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12O[H],2.1294
train_2249,[H][N-]C1OC([H])([H])[C@@]2(O[H])C([H])([H])N([H])[C@@]12[H],2.3104
train_2250,[H]O[C@]1([H])[C@]2([H])[C@]3([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])[C@@]21[H],1.1446
train_2251,[H][N-]C(OC([H])([H])[C@]([H])(C#N)N([H])[H])C([H])([H])[H],5.7199
train_2252,[H]O[C@]1(C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.3946
train_2253,[H]C1=C([H])N([H])C(=O)N([H])C(=O)N1[H],4.5994
train_2254,[H]C1([H])O[C@@]2([H])[C@@]([H])(O1)[C@]21OC([H])([H])C1([H])[H],1.4551
train_2255,[H]C(=O)C#CC([H])([H])C([H])([H])OC([H])([H])[H],4.1806
train_2256,[H]N1[C@@]([H])(C([H])([H])C#N)[C@@]1([H])C([H])([H])OC([H])([H])[H],4.4571
train_2257,[H]N1C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C#CC([H])([H])[H],4.0157
train_2258,[H]C(=O)C([H])([H])C([H])([H])[C@]12[N@H+](C([H])([H])C1([H])[H])C2([H])[H],2.3867
train_2259,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],1.6507
train_2260,[H]N1C(=O)OC([H])([H])OC([H])([H])C([H])([H])C1([H])[H],4.0568
train_2261,[H]OC1=C([H])OC(N([H])[H])=C1[H],2.7516
train_2262,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])O1,0.8644
train_2263,[H]C([H])([H])N1C(=O)OC([H])([H])[C@]1([H])C([H])([H])[H],4.9393
train_2264,[H]O[C@@]12C([H])([H])[C@@]3([H])[C@@]4([H])C([H])([H])[C@]1([H])[C@]2([H])[C@@]34[H],1.3271
train_2265,[H]C(=O)[C@@]12N([H])[C@]1([H])[C@]([H])(C#N)C2([H])[H],1.6257
train_2266,[H]C([H])([H])C#CC([H])([H])[C@@]1([H])C([H])([H])O[C@@]1([H])C([H])([H])[H],1.7749
train_2267,[H]C([H])([H])[N@@H+]1[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])OC([H])([H])[C@]12[H],0.7282
train_2268,[H]/N=C(/N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])=O,3.5766
train_2269,[H]O[C@]12C([H])([H])[N@@H+]3[C@@]1([H])[C@]1([H])C([H])([H])[C@]1([H])[C@@]32[H],1.5209
train_2270,[H]C#C[C@@]1([H])C([H])([H])C([H])([H])N([H])[C@@]1([H])C#N,4.7843
train_2271,[H]C([H])([H])[C@]1([H])[C@]2(C(=O)[O-])C([H])([H])[C@@]1([H])[N+]2([H])[H],10.1068
train_2272,[H]/N=C(/N([H])C(=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H],1.8892
train_2273,[H]C#CC([H])([H])C([H])([H])C123OC1([H])(C2([H])[H])C3([H])[H],1.9716
train_2274,[H]C([H])([H])C1=C2C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H],0.256
train_2275,[H]N1C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],3.6891
train_2276,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],0.2245
train_2277,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12C([H])([H])[H],0.1754
train_2278,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.5783
train_2279,[H]O[C@@]12C(=O)[C@@]3(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]32[H],3.411
train_2280,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]1(N([H])C([H])=O)C([H])([H])[H],2.5038
train_2281,[H]C1=NN=C([H])N1[C@]([H])(C#N)C([H])([H])[H],5.4042
train_2282,[H]C1([H])OC([H])([C@]2([H])O[C@]2([H])C([H])([H])[H])OC1([H])[H],2.5919
train_2283,[H]C1=C([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])O1,0.4422
train_2284,[H]C#C[C@]1([H])C([H])([H])[C@@]12OC([H])([H])[C@]2([H])O[H],2.1913
train_2285,[H]OC1=C(C([H])([H])[H])N=NN1C([H])([H])[H],4.331
train_2286,[H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])C([H])([H])[H],2.7412
train_2287,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])N([H])C([H])([H])C1=O,3.6627
train_2288,[H][N-]C1=C([H])C(N([H])[H])[C@@]([H])(OC([H])([H])[H])O1,4.493
train_2289,[H]O[C@]1(C(=O)N([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.7005
train_2290,[H]N([H])C(=O)C#CC([H])([H])[H],4.0759
train_2291,[H]C(=O)[C@@]([H])(C#N)OC(=O)C([H])([H])[H],4.9611
train_2292,[H]C1=C(C(=O)C([H])([H])[H])N([H])C(=O)N1[H],4.9137
train_2293,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],1.2331
train_2294,[H]C([H])([H])C([H])([H])[C@]1([H])[N@@H+]2[C@]([H])(C#N)[C@]2([H])C1([H])[H],3.0891
train_2295,[H]C#C[C@](C#N)(O[C+]([H])[N-][H])C([H])([H])[H],2.642
train_2296,[H]C(=O)N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.5768
train_2297,[H]C1=C([H])[C@@]2([H])C34(C([H])([H])[H])OC23(C1([H])[H])C4([H])[H],1.8341
train_2298,[H]C1([H])[C@]2([H])OC([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]23[H],1.6297
train_2299,[H]C([H])([H])O[C@]1([H])[C@@]2([H])[C@]3([H])OC([H])([H])[C@@]2([H])[C@@]31[H],1.5413
train_2300,[H]O[C@]1([H])C([H])([H])C([H])=C([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.4784
train_2301,[H]C(=O)[C@]1([H])C(=O)OC([H])([H])[C@]1([H])C([H])([H])[H],3.4854
train_2302,[H]C1([H])[N@H+]2[C@]3([H])[C@@]2([H])[C@@]2([H])[C@]4([H])C([H])([H])[C@]12[C@@]43[H],1.5614
train_2303,[H]C1=NC(N([H])[H])=NC(N([H])[H])=C1C([H])([H])[H],2.1105
train_2304,[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.1065
train_2305,[H]N1N=C(N([H])C([H])([H])[H])N=C1N([H])C([H])([H])[H],2.7693
train_2306,[H]O[C@@]1([H])[C@@]2([H])C(=O)[C@]1([H])[C@]21N([H])C1([H])[H],4.7635
train_2307,[H]C1=C([H])[C@@]2([H])[C@@]3([H])O[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@]32[H],1.519
train_2308,[H]C(=O)[C@]12C([H])([H])O[C@]3([H])[C@@]1([H])N([H])[C@@]32[H],2.8336
train_2309,[H][N-]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])[C-]([H])C([H])([H])O1,2.8414
train_2310,[H][N-]C1N(C([H])=O)C([H])([H])[C@@]2([H])[N@@H+]1C2([H])[H],5.7319
train_2311,[H]O[C@]1(C([H])([H])[H])C(=O)C([H])([H])C12C([H])([H])C2([H])[H],1.9283
train_2312,[H][N-][C@@H]1O[C@]23C([H])([H])O[C@]([H])(C2([H])[H])[C@@]13[H],2.4087
train_2313,[H][N-]C1=[N+](C([H])([H])[H])C([H])=C([H])N([H])C1=O,4.9424
train_2314,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])OC([H])([H])[C@]2([H])C1([H])[H],2.3835
train_2315,[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],1.5112
train_2316,[H]O[C@@]12C([H])([H])[C@]3(C([H])([H])[H])[N@@H+]([C@@]31[H])[C@]2([H])C([H])([H])[H],2.2445
train_2317,[H]C#C[C@@]1([H])N(C(=O)C([H])([H])O[H])C1([H])[H],3.7952
train_2318,[H]C(=O)OC1=NOC(N([H])[H])=C1[H],5.8393
train_2319,[H]C1=C2C(=C(N([H])[H])O1)C([H])=C([H])C2([H])[H],1.4003
train_2320,[H]O[C@@]12[C@H]3[C-]([H])C(=O)[C@]1([H])[C@]2([H])N3[H],3.1897
train_2321,[H]C1=NC(N2C([H])([H])[C@]2([H])C([H])([H])[H])=NO1,2.0949
train_2322,[H]O[C@@]12C([H])([H])O[C@]1(C#N)C2([H])[H],5.4382
train_2323,[H]C(=O)N1C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])OC1([H])[H],4.9952
train_2324,[H]O[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.4744
train_2325,[H]C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],3.0411
train_2326,[H]C(=O)C(=O)C1=C([H])ON=N1,2.4621
train_2327,[H]C#CC1(C#C[H])N(C([H])=O)C1([H])[H],2.8134
train_2328,[H][N-][C+]([H])O[C@@]([H])(C([H])=O)[C@]([H])(O[H])C([H])([H])[H],4.3958
train_2329,[H]C1([H])[C@]2([H])[N@@H+]3[C@@]4([H])C([H])([H])[C@]3([H])[C@@]4([H])O[C@]12[H],0.2499
train_2330,[H]ON[C@H]1[C@@]2(OC2([H])[H])[C@]2([H])O[C@]12[H],0.3313
train_2331,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],0.2798
train_2332,[H]C(=O)N([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],3.6032
train_2333,[H]C1=C([C@]2([H])OC2([H])[H])N([H])N=C1N([H])[H],1.9046
train_2334,[H]C#CC([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],1.487
train_2335,[H]N(C(=O)C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H],3.3627
train_2336,[H]N1[C@]2(C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12[H],3.3839
train_2337,[H]C#C[C@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C([H])=C1[H],1.1663
train_2338,[H]C([H])([H])C([H])([H])[N@@H+]1[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@]12[H],2.8819
train_2339,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],1.2611
train_2340,[H]C1=NN(C([H])([H])[C@]2([H])OC2([H])[H])C([H])=N1,4.0045
train_2341,[H][N-][C@H]1O[C@]2([H])C([H])([H])C([H])([H])[C@]12O[H],1.7006
train_2342,[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.5099
train_2343,[H]C#C[C@]1([H])C2=C([H])C([H])=C([H])N2C1([H])[H],1.7411
train_2344,[H]C1=NC([H])=NC([C@]2([H])N([H])C2([H])[H])=N1,1.991
train_2345,[H]N1C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])C(=O)OC1([H])[H],3.3381
train_2346,[H]C#CC1=NC([H])=NC([H])=C1F,1.3149
train_2347,[H]C([H])([H])[N@@H+]1[C@]([H])([C@]2([H])OC2([H])[H])[C@]1([H])C#N,3.5069
train_2348,[H]OC([H])([H])[C@@]([H])(C([H])([H])C#N)[C@]([H])(O[H])C([H])([H])[H],4.0298
train_2349,[H]C#C[C@]([H])(N([H])C([H])([H])C([H])([H])C#N)C([H])([H])[H],3.784
train_2350,[H]C(=O)[C@@]12OC(=O)[C@]1([H])OC2([H])[H],1.4986
train_2351,[H]C1=C(N([H])[H])N=NO1,4.0976
train_2352,[H]C1([H])O[C@]2(C1([H])[H])[C@@]1([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@]31[H],1.4086
train_2353,[H]C(=O)[C@@]12N([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],2.6242
train_2354,[H]C1=C2OC([H])([H])C([H])([H])C2=C([H])N1[H],1.9328
train_2355,[H]C#CC([H])([H])N(C([H])=O)C([H])([H])C([H])=O,1.144
train_2356,[H]ONC1=C([H])[C@@H](N([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],3.4839
train_2357,[H]N1C([H])([H])[C@]1([H])C([H])([H])O[C@@]([H])(C#N)C([H])([H])[H],5.3793
train_2358,[H]C([H])([H])C#CC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.1329
train_2359,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]12[H],2.2078
train_2360,[H]C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])O[C@@]2([H])C1([H])[H],1.4036
train_2361,[H]O[C@]1([H])C([H])=C([H])[C@]([H])(C([H])([H])C([H])=O)C1([H])[H],1.458
train_2362,[H]C1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]13C([H])([H])C([H])([H])[C@@]32[H],1.3222
train_2363,[H]OC([H])([H])C(=O)C#CC([H])([H])C([H])=O,2.6026
train_2364,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2(C([H])([H])OC([H])([H])[H])C1([H])[H],1.4918
train_2365,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])[C@]([H])(C1([H])[H])[C@]3([H])C2([H])[H],0.0087
train_2366,[H]C1=N[C@]2([H])C([H])([H])O[C@]2([H])[C@@]2([H])N1C2([H])[H],1.2331
train_2367,[H]O[C@@]12C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]1(O[H])C2([H])[H],2.4583
train_2368,[H]C([H])([H])C([H])([H])N1C(=O)OC([H])([H])C([H])([H])C1([H])[H],4.9457
train_2369,[H][C+]1[NH2+][C@@]2(C3([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]2([H])O1,1.293
train_2370,[H]C1=C([H])C2=N/[N+]([H])=C([H])\C([H])=C\2N1,4.5015
train_2371,[H]N1C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[C@]1([H])C#N,4.3986
train_2372,[H]C1=NC(C([H])([H])[H])=C2N1C([H])([H])[C@]2([H])C([H])([H])[H],3.7892
train_2373,[H]OC1=C2\N([H])C([H])([H])C([H])([H])N2/C([H])=N\1,3.8497
train_2374,[H]C1=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])OC([H])([H])C1([H])[H],1.0706
train_2375,[H]OC([H])([H])C([H])([H])C1=C([H])N=C([H])C([H])=N1,1.3934
train_2376,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],2.8064
train_2377,[H]C#C[C@@]1(C(=O)C([H])=O)OC1([H])[H],1.9783
train_2378,[H]O[C@]1(C([H])([H])[H])C([H])=C([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.1834
train_2379,[H]OC1=C(N([H])[H])OC(N([H])[H])=C1[H],2.392
train_2380,[H]C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],0.3572
train_2381,[H]N1C2(C([H])([H])[NH+](C([H])([H])[H])C2([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],1.0754
train_2382,[H][N-]C(OC([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])=O,2.4077
train_2383,[H]O[C@@]1([H])C([H])([H])[C@]12N=C([H])OC([H])([H])C2([H])[H],2.0748
train_2384,[H]C1([H])OC([H])([H])C12[N@H+]1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C2([H])[H],2.714
train_2385,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C#CC([H])([H])[H])O1,2.1772
train_2386,[H]OC([H])([H])[C@@]12OC([H])([H])[C@]1([H])[C@]([H])(O[H])C2([H])[H],1.3441
train_2387,[H]O[C@@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.7384
train_2388,[H]C#CC([H])([H])[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C([H])([H])[H],1.4746
train_2389,[H]/C1=C(\[H])C([H])([H])OC([H])([H])C([H])([H])C#CC1([H])[H],0.9759
train_2390,[H]C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])=C1[H],0.5886
train_2391,[H][N-]C(OC([H])([H])C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.9318
train_2392,[H]C(=O)N([H])[C@@]([H])(C#N)C([H])([H])N([H])[H],3.4987
train_2393,[H]C(=O)N([H])C1=C([H])C([H])=C([H])C([H])=N1,4.864
train_2394,[H]N1[C@@]2([H])[C@]1([H])[C@]1([H])O[C@@]2([H])[C@]12OC2([H])[H],1.5953
train_2395,[H]C([H])([H])C(=O)[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],2.4592
train_2396,[H]C(=O)C1(C([H])=O)C([H])([H])O[C@]1([H])C([H])([H])[H],2.7005
train_2397,[H]/N=C(\C#N)N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],3.7347
train_2398,[H]C#C[C@]([H])(C([H])([H])C([H])=O)C1([H])C([H])([H])C1([H])[H],2.1975
train_2399,[H]C1=C([H])C([H])([H])C2=C1/C([H])=C(/N([H])[H])O2,1.5115
train_2400,[H]C1=C(N([H])[H])N=NN1C([H])([H])C#N,2.4848
train_2401,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]2([H])C1([H])[H],1.7048
train_2402,[H]OC([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C1([H])[H],4.5816
train_2403,[H]C#C[C@@]12OC([N-][H])[C@]1([H])OC2([H])[H],3.0603
train_2404,[H]OC([H])([H])C#CC1=C([H])N([H])C([H])=C1[H],2.2408
train_2405,[H]C(=O)[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],2.0513
train_2406,[H]N1C([H])([H])[C@]12[C@@]1([H])O[C@]2([H])[C@]1([H])C#N,4.8133
train_2407,[H]O[C@@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],1.1021
train_2408,[H]C#C[C@]([H])(O[H])C1=C([H])ON=N1,3.0537
train_2409,[H]C(=O)[C@]1(C([H])([H])[H])N(C([H])([H])[H])C(=O)C1([H])[H],1.5874
train_2410,[H]C1([H])[NH2+][C@@H]2OC([H])([H])[C@]3([H])[N@H+](C1([H])[H])[C@]23[H],2.2239
train_2411,[H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])N([H])[C@@]12C([H])=O,2.3795
train_2412,[H]C([H])([H])C([H])([H])OC1[NH2+]C([H])([H])[C@@]2([H])O[C@@]12[H],1.7737
train_2413,[H]C#CC([H])([H])C([H])([H])C([H])([H])OC(=O)N([H])[H],2.197
train_2414,[H]OC1=NN([H])N=C1C#N,5.4018
train_2415,[H]C#C[C@]1([H])[N@H+](C([H])([H])[H])[C@]1([H])[C@]1([H])OC1([H])[H],1.7283
train_2416,[H]OC1=C(N([H])C([H])([H])[H])N([H])C([H])=C1[H],0.6633
train_2417,[H][N-]C1OC([H])=C([H])C(N([H])[H])=C1N([H])[H],3.3647
train_2418,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=O,4.0886
train_2419,[H]C([H])([H])[C@]12O[C@]([H])(C1([H])[H])[C@]21OC1([H])[H],0.4642
train_2420,[H]OC(C(=O)C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.7685
train_2421,[H]C(=O)C1(N([H])C([H])([H])[H])C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],1.7526
train_2422,[H][N-]C1O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C#N,4.742
train_2423,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C1([H])C([H])([H])C1([H])[H],0.9927
train_2424,[H]OC1=C([H])C(N([H])C([H])([H])[H])=C([H])N1[H],0.8689
train_2425,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])[H],2.2109
train_2426,[H]C([H])([H])O[C@]12C(=O)[C@]3([H])[N@H+](C1([H])[H])[C@@]32[H],1.6778
train_2427,[H]N1[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],4.8403
train_2428,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC12C([H])([H])C([H])([H])C2([H])[H],1.2396
train_2429,[H]C1([H])O[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])O1,1.3171
train_2430,[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.9119
train_2431,[H]C(=O)[C@@]12[N@@H+](C1([H])[H])[C@@]1([H])C([H])([H])O[C@]12[H],2.976
train_2432,[H]C#CC([H])([H])O/C(=N\[H])N([H])C([H])=O,5.0139
train_2433,[H]OC1=NN(C([H])=O)C([H])=C1C([H])([H])[H],3.754
train_2434,[H]O[C@]1([H])/C([H])=C(/[H])C([H])([H])OC([H])([H])OC1([H])[H],2.459
train_2435,[H]C1=NN([H])N=C1N1C([H])([H])[C@]1([H])C([H])([H])[H],1.7067
train_2436,[H]O[C@]1(C([H])=O)C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],3.6405
train_2437,[H]O[C@@]1([H])C([H])([H])C(C([H])([H])C([H])([H])[H])=C([H])[C@@]1([H])C([H])([H])[H],1.6719
train_2438,[H]OC([H])([H])C#CC1=C([H])ON=C1[H],3.8741
train_2439,[H]N(C1[NH2+]C([H])([H])[C@]([H])(C#N)O1)C([H])([H])[H],4.2189
train_2440,[H]C1=C([H])[C@]23O[C+]([H])[NH2+][C@@]2([H])[C@@]1([H])C3([H])[H],1.4406
train_2441,[H]C1=C([H])[C@@]2([H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])[C-]([H])[C@@H]1[C@]32[H],0.6515
train_2442,[H]OC1=C(N([H])C([H])([H])[H])N=C([H])N1C([H])([H])[H],1.9601
train_2443,[H][N-]C(OC([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H],1.1058
train_2444,[H]C1([H])OC([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])O1,1.7249
train_2445,[H]N1[C@]2([H])[C@]3([H])O[C@@]([H])(O[C@]3([H])C([H])([H])[H])[C@]12[H],2.7995
train_2446,[H]C1=C([H])N(C([H])([H])[H])C(=O)C(N([H])[H])=N1,1.672
train_2447,[H]O[C@]1([H])[C@]2(N([H])[H])C(=O)OC([H])([H])[C@]12[H],2.9598
train_2448,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.377
train_2449,[H]N(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],2.3231
train_2450,[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])O[H],1.884
train_2451,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]1([H])C(F)(F)F,2.2714
train_2452,[H][N-]C1=C([H])C(F)ON=C1N([H])[H],1.6038
train_2453,[H]OC([H])([H])[C@@]1([H])OC(=O)N([H])C([H])=C1[H],4.4704
train_2454,[H]N1C([H])([H])C(=O)[C@]12C([H])([H])[C@]2([H])C([H])([H])[H],2.4559
train_2455,[H]C([H])([H])C([H])([H])C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H],3.402
train_2456,[H]C([H])([H])C([H])([H])O[C@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.4779
train_2457,[H]C(=O)OC([H])([H])C#CC([H])([H])C([H])=O,2.3104
train_2458,[H]C#C[C@@]12[N@@H+](C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C2([H])[H],1.8104
train_2459,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])([H])[C@@]12C([H])([H])[H],3.1625
train_2460,[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]12[H],2.0401
train_2461,[H]C1([H])O[C@@]2(C([H])([H])C#N)C([H])([H])O[C@@]12[H],4.1799
train_2462,[H]N1N=NC(OC([H])([H])[H])=N1,0.4985
train_2463,[H]O[C@@]1([H])C([H])([H])C(=O)[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],2.0892
train_2464,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]21[H],1.7604
train_2465,[H]C1=C([H])[C@@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C1=O,3.743
train_2466,[H]C#CC([H])([H])[C@]1(C([H])([H])[H])N([H])[C@@]1([H])C([H])([H])O[H],1.9301
train_2467,[H]C1([H])[C@]2([H])C(=O)[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2([H])C3([H])[H],3.1093
train_2468,[H][N-]C1=C([H])C(C([H])=O)=C([N-][H])N1[H],3.7499
train_2469,[H][N-]C1OC(=O)C(F)=C([H])O1,1.97
train_2470,[H]C(=O)[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],1.9877
train_2471,[H]O[C@]1([H])C([H])([H])C(C([H])=O)=C(N([H])[H])C1([H])[H],6.2946
train_2472,[H]C([H])([H])C([H])([H])[C@@]12[C@@]3([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C3([H])[H],0.3319
train_2473,[H]C(=O)[C@@]([H])(C([H])([H])C#N)C1([H])C([H])([H])C1([H])[H],5.3657
train_2474,[H]C1=NC2=C(O1)OC([H])=N2,2.324
train_2475,[H]N1C([H])([H])C([H])([H])O[C@@](C#N)(C([H])([H])[H])C1([H])[H],2.6588
train_2476,[H]C1=C([H])C([H])([H])C2=C1ON=C2C([H])([H])[H],3.7097
train_2477,[H]OC([H])([H])[C@]12O[C@@]1([H])[C@]1([H])[C@@]2([H])[C@]1([H])O[H],3.1413
train_2478,[H]O[C@]12C([H])([H])C([H])=C([H])[C@]13C([H])([H])[C@@]2([H])C3([H])[H],1.1798
train_2479,[H]C([H])(C#N)C([H])([H])[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],4.8871
train_2480,[H][N-][C+]([H])O[C@]1([H])C(=O)C([H])=C([H])C1([H])[H],4.5112
train_2481,[H]C([H])([H])[C@@]12C(=O)O[C@]1(C([H])([H])[H])C2([H])[H],4.4224
train_2482,[H]C1([H])OC([H])([H])C12[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21[H],2.1132
train_2483,[H]OC([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]21[H],1.0613
train_2484,[H]C#C[C@@]1([H])C([NH2+]C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],2.0842
train_2485,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[C@]2([H])C1([H])[H],1.7362
train_2486,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.5413
train_2487,[H]C(=O)C([H])([H])NC1=C([H])[C-]([H])C([H])([H])O1,5.6641
train_2488,[H]O[C@@]1([H])C([H])([H])OC([H])([H])C([H])([H])[C@@]1([H])C#N,3.9275
train_2489,[H][C+]1[NH2+]C(C([H])([H])[H])(C([H])([H])[H])C(=O)N1[H],2.2805
train_2490,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])OC([H])([H])[C@]12[H],1.1862
train_2491,[H]OC1=C(C([H])([H])[H])N(C([H])([H])[H])C(=O)O1,3.6954
train_2492,[H]C#CC([H])([H])N([H])C1=C([H])ON=N1,4.1551
train_2493,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.263
train_2494,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,4.178
train_2495,[H]C(=O)[C@]12[N@H+](C([H])([H])C1([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],2.9554
train_2496,[H]O/N=C(\C([H])([H])C([H])=O)C([H])([H])C([H])([H])O[H],3.3687
train_2497,[H]C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])OC([H])([H])[C@]21C([H])([H])C([H])([H])[H],1.794
train_2498,[H]C1=C([H])N(C([H])([H])C([H])([H])[H])C(OC([H])([H])[H])=N1,2.508
train_2499,[H]C1=NNOC(NC([H])([H])[H])=C1[H],2.0369
train_2500,[H]C1([H])O[C@@]2([H])C([H])([H])[C@@]3([H])O[C@@]3([H])[C@@]2([H])O1,2.491
train_2501,[H]C#C[C@@]1(C([H])([H])C([H])=O)OC([H])([H])C1([H])[H],3.6302
train_2502,[H]C1=C(N([H])[H])N([H])C(=O)C(F)=N1,6.509
train_2503,[H]O[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C([H])=C([H])C2([H])[H],1.1995
train_2504,[H]OC([H])([H])C1(C([H])([H])O[H])[NH2+][C+]([H])OC1([H])[H],2.9651
train_2505,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]12C([H])([H])[H],1.7521
train_2506,[H]C1=C(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=O,5.6393
train_2507,[H][C+]1[NH2+][C@@](C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])O1,2.1165
train_2508,[H]C#C[C@@](C([H])=O)(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.167
train_2509,[H]OC([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])O[C@]21[H],0.8554
train_2510,[H]C([H])([H])[C@]12O[C@@]3([H])[C@]([H])(OC([H])([H])[C@@]13[H])C2([H])[H],1.4025
train_2511,[H][N-]C1O[C@@]2([H])[C@@]([H])(O[H])[C@@]2([H])O1,3.7788
train_2512,[H]O[C@]1([H])[C@@]2([H])C(=O)C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],2.3246
train_2513,[H]C1=NONN=C1NC([H])([H])[H],2.3234
train_2514,[H]C#C[C@]1([H])C([H])([H])[C@@]1(O[H])C1([H])C([H])([H])C1([H])[H],1.0168
train_2515,[H]C#CC([H])([H])OC1(C#C[H])C([H])([H])C1([H])[H],1.2274
train_2516,[H]C(=O)[C@]([H])(OC([H])([H])[H])[C@]1([H])OC1([H])[H],2.5781
train_2517,[H][N-][C+]([H])OC([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])OC1([H])[H],3.6849
train_2518,[H][N-][C+]([H])OC(C#N)(C#N)C([H])([H])[H],4.2089
train_2519,[H]C(=O)[C@]1([H])[C@@]2([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]13[H],3.31
train_2520,[H]C(=O)C([H])(C([H])=O)[C@]1([H])OC([H])([H])C1([H])[H],1.5111
train_2521,[H]OC([H])([H])[C@@]12N([H])[C@]1(C([H])([H])[H])C([H])([H])OC2([H])[H],4.2626
train_2522,[H]C(=O)N([H])C([H])([H])C1=C([H])N=NO1,4.0872
train_2523,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C1([H])[H],2.8397
train_2524,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],1.3883
train_2525,[H][N-]C(OC([H])([H])C#CC([H])=O)C([H])([H])[H],4.5607
train_2526,[H]OC([H])([H])C([H])([H])OC(=O)C([H])=O,1.2593
train_2527,[H]C1=C([H])[C@@]([H])(C#N)C([H])([H])[C@]1([H])C#N,2.1453
train_2528,[H]O[C@]12C([H])([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],4.037
train_2529,[H]C#C[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])O[H],0.6999
train_2530,[H]O[C@]1([H])[C@]2([H])O[C@@]1(C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H],1.6536
train_2531,[H]/C1=C(\C([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])C([H])([H])[C@]12[H],1.4108
train_2532,[H][N-][C@H]1OC([H])([H])[C@H]([N-][H])OC1([H])[H],0.0009
train_2533,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])C([H])([H])[H],2.7093
train_2534,[H]C([H])([H])C1=C(C#N)[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],4.8606
train_2535,[H]C#C[C@@]1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],1.6103
train_2536,[H]C#C[C@@]12C([H])([H])[C@]([H])(O[H])[C@]1([H])C2([H])[H],1.3321
train_2537,[H]C([H])([H])C([H])([H])O[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],0.689
train_2538,[H]C1=NC(/N=C(\[H])N([H])[H])=NN1C([H])([H])[H],1.6119
train_2539,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]12[N@H+]3[C@@]([H])(C1([H])[H])[C@@]3([H])C2([H])[H],1.5401
train_2540,[H]C([H])([H])C#CC(=O)OC1([H])C([H])([H])C1([H])[H],2.3413
train_2541,[H]C1([H])O[C@]2(C1([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.5356
train_2542,[H]C1=C([H])C(F)=C(C([H])([H])[H])C([H])=C1F,0.4813
train_2543,[H]OC([H])([H])C1=C(N([H])[H])N=NN1C([H])([H])[H],3.1131
train_2544,[H]C#C/C(=N\[H])N([H])C(=O)C([H])([H])[H],5.2364
train_2545,[H][C+]1N=C(NC([H])([H])[H])O[C+]([H])[CH+]1C([H])([H])[H],4.6269
train_2546,[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.1332
train_2547,[H][C+]1[NH2+][C@]2(C([H])([H])[H])C(=O)C([H])([H])[C@]2([H])N1[H],5.005
train_2548,[H]C(=O)[C@@]12[N@@H+]3C([H])([H])[C@]3([H])C([H])([H])[C@]1([H])C2([H])[H],3.4428
train_2549,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]2([H])C(=O)N1C([H])([H])[H],2.9463
train_2550,[H]C([H])([H])[C@]1([H])[C@]2([H])O[C@@]1([H])[C@]1([H])O[C@]21C([H])([H])[H],0.2407
train_2551,[H]O[C@@]([H])(C([H])([H])C([H])([H])C#N)[C@]1([H])N([H])C1([H])[H],2.2134
train_2552,[H][N-]C1O[C@]2([H])[C@@]3([H])N([H])[C@]2([H])[C@@]3([H])O1,3.263
train_2553,[H]OC1=NC(C([H])([H])C([H])([H])[H])=C([H])N1[H],1.8119
train_2554,[H]C1=NC([H])([H])[C@]23C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])O1,2.0972
train_2555,[H]O[C@@]([H])(C([H])=O)[C@]1([H])C([H])=C([H])C([H])([H])C1([H])[H],2.4146
train_2556,[H]N1C(=O)[C@]2(OC2([H])[H])C(=O)C1([H])[H],3.4789
train_2557,[H]C1([H])C([H])([H])C([H])([C@]2([H])O[C@@]([H])(C([H])([H])[H])C2([H])[H])C1([H])[H],1.5073
train_2558,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],1.6386
train_2559,[H]C#C[C@]1([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.8069
train_2560,[H]O[C@]([H])(C([H])([H])[H])[C@]1(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],3.1882
train_2561,[H]N1[C@]2([H])C(=O)O[C@]([H])(C([H])([H])[H])[C@]12[H],5.0902
train_2562,[H][N-]C1=C(F)C([H])=C([H])C(F)O1,2.8913
train_2563,[H]C1([H])OC(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,3.2295
train_2564,[H]O[C@]12C([H])([H])[C@]3([H])[C@@]1([H])C1(C([H])([H])C1([H])[H])[C@@]32[H],1.3485
train_2565,[H]C1=NN(C([H])([H])[H])C(C([H])([H])[H])=C1N([H])[H],2.0682
train_2566,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],1.5048
train_2567,[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])OC(=O)N1[H],4.6427
train_2568,[H]C(=O)[C@]1([H])N2C([H])=NC([H])=C2C1([H])[H],4.823
train_2569,[H]C#C[C@@]([H])(C1=NC([H])=C([H])N1[H])N([H])[H],3.1051
train_2570,[H]C1=C(C([H])([H])[H])C([H])([H])O[C@]1([H])C(=O)C([H])([H])[H],3.2569
train_2571,[H]O[C@]12C([H])([H])OC([H])([H])[C@@]1([H])[N@H+](C([H])([H])[H])C2([H])[H],0.935
train_2572,[H]C#C[C@]1(C([H])([H])O[H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.4861
train_2573,[H]OC([H])([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])OC([H])([H])[H],1.6345
train_2574,[H][N-]C1OC([H])([H])[C@@]1(N([H])[H])[C@]1([H])N([H])C1([H])[H],1.9482
train_2575,[H]OC1(C2=C([H])ON=N2)C([H])([H])C1([H])[H],3.1036
train_2576,[H][N-]C1N([H])C([H])([H])[C@@]1(C#N)C([H])=O,4.49
train_2577,[H]O[C@]12C([H])([H])[C@]3([H])[C@@]1([H])OC([H])([H])[C@@]32[H],0.819
train_2578,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],2.2192
train_2579,[H]O[C@@]1([H])[C@]2([H])OC([H])([H])[C@@]1([H])C(=O)C2([H])[H],3.3337
train_2580,[H]OC([H])([H])C([H])([H])[C@]1([H])N2C(=O)C([H])([H])[C@@]21[H],3.4228
train_2581,[H]C([H])([H])O[C@]1([H])C(=O)C([H])([H])[N@H+](C([H])([H])[H])C1([H])[H],1.33
train_2582,[H]C1=C([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)OC1([H])[H],2.0632
train_2583,[H]N1C(=O)[C@]2(C([H])([H])[H])[C@@]1([H])[C@]2([H])C([H])([H])[H],3.6084
train_2584,[H][N-]C(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],2.1399
train_2585,[H]N1C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],5.4825
train_2586,[H]C([H])([H])OC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9048
train_2587,[H]C([H])([H])[NH2+][C@H]1O[C@]2([H])C([H])([H])[C@]12OC([H])([H])[H],1.6483
train_2588,[H]C#C[C@@]([H])(C(=O)N([H])/C([H])=N/[H])N([H])[H],4.545
train_2589,[H]O[C@]1([H])C(=O)[C@]([H])(O[H])C(=O)C1([H])[H],2.389
train_2590,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])O[C@@]12C([H])([H])[H],2.6134
train_2591,[H][N-]C1OC([H])([H])[C@@]([H])(C#N)C1([H])[H],4.2676
train_2592,[H]OC([H])([H])[C@@]12O[C@]1([H])C([H])([H])C2([H])[H],1.8523
train_2593,[H][N-]C1O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])O[H])C1([H])[H],1.5159
train_2594,[H]C1([H])OC([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12[H],2.5422
train_2595,[H]C(=O)[C@]1([H])OC([H])([H])C([H])([H])C([H])=C([H])C1([H])[H],2.8166
train_2596,[H]C1=C2N(C(=O)C1([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],4.0616
train_2597,[H]C1([H])O[C@@]12C([H])([H])[C@@]1([H])O[C@@]21[H],0.5434
train_2598,[H]C#C[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,2.7612
train_2599,[H]/N=C(\C(=O)C#N)N([H])C([H])([H])C([H])([H])[H],3.702
train_2600,[H]C([H])([H])[C@@]1([N+]([H])([H])[H])C([H])([H])[C@@]1([H])C(=O)[O-],14.8691
train_2601,[H]C(=O)[C@]1([H])[N@@H+]2C([H])([H])C(=O)C([H])([H])[C@@]21[H],3.8549
train_2602,[H]C1=NON=C1N1C([H])([H])[C@]1([H])C([H])([H])[H],4.2563
train_2603,[H]C1=NOC2=NC([H])=C(N([H])[H])N12,4.992
train_2604,[H]O[C@@]1([H])C([H])([H])C([H])([H])O[C@@]1([H])C([H])=O,1.9742
train_2605,[H]O[C@@]1([H])/C([H])=C(/[H])[C@]2([H])[C@@]1([H])[C@]1([H])N([H])[C@@]12[H],3.047
train_2606,[H][N-]C1=NC(/[N+]([H])=C(\[H])N([H])[H])=NO1,14.7548
train_2607,[H]C1=C([H])[C@]2([H])[C@@]3([H])O[C@]2(C([H])([H])[H])[C@]1([H])C3([H])[H],1.4433
train_2608,[H]C1=NC2=C(C([H])=C1[H])C([H])([H])/C([H])=C\2[H],2.4865
train_2609,[H]O[C@@]12C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[H],2.4917
train_2610,[H][C+]1[C@H]2C([H])([H])N([H])[C@@]2([H])C(=O)N1C([H])([H])[H],3.0201
train_2611,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12OC2([H])[H],2.1293
train_2612,[H]OC([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])[C@]1([H])O[H],3.7883
train_2613,[H]C([H])([H])O[C@]1([H])C([H])([H])O[C@]([H])(C([H])([H])[H])OC1([H])[H],2.2855
train_2614,[H]C#C[C@@]1(OC([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],1.503
train_2615,[H]C([H])([H])[C@]12C([H])([H])[N@@H+]3[C@]4([H])[C@@]1([H])O[C@@]2([H])[C@]34[H],1.2407
train_2616,[H]OC1=C(C([H])([H])[H])C([H])=C(C([H])([H])[H])N1[H],0.6448
train_2617,[H]N1C([H])([H])[C@@]12C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C2([H])[H],3.9425
train_2618,[H]C([H])([H])C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C#N,5.513
train_2619,[H]O[C@@]12C([H])([H])[N@H+](C([H])([H])C#N)[C@]1([H])C2([H])[H],3.516
train_2620,[H]O[C@@]12C(=O)O[C@]1([H])[C@]2([H])C([H])([H])[H],3.269
train_2621,[H]C(=O)C([H])([H])[C@]1([H])C([H])=C([H])C(=O)C1([H])[H],2.5058
train_2622,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])O[C@@]12[H],1.7246
train_2623,[H]O[C@@]12C([H])([H])N3C(=O)O[C@]1([H])[C@]32[H],4.3633
train_2624,[H]C1=C([H])N(C([H])([H])[H])C([H])=C(C([H])([H])[H])C1=O,6.4744
train_2625,[H]C1([H])OC([H])([H])[C@]2(C([H])([H])[H])OC([H])([H])[C@@]1([H])O2,0.9879
train_2626,[H]C1=NOC2=C1C([H])([H])O[C@]2([H])C([H])([H])[H],1.8834
train_2627,[H]C1=C(C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],0.2741
train_2628,[H][N-]C1OC([H])=NC(O[H])[CH+]1C([H])([H])[H],2.7283
train_2629,[H]O[C@]1(C#N)C(=O)C([H])([H])[C@]1([H])O[H],3.534
train_2630,[H]C([H])([H])[C@]1(C(=O)[O-])C([H])([H])C([H])([H])[N@@+]1([H])C([H])([H])[H],9.4561
train_2631,[H]C(=O)N1C([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])[H],5.9986
train_2632,[H]O[C@]1([H])C(=O)[C@@]2(C([H])=C1[H])N([H])C2([H])[H],4.3635
train_2633,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.1266
train_2634,[H][N-][C+]([H])OC1(C([H])=O)C([H])([H])C([H])([H])C1([H])[H],4.5751
train_2635,[H]OC([H])([H])[C@]1([H])C23([H])OC12([H])[C@]3([H])OC([H])([H])[H],3.5364
train_2636,[H]C1=C([H])N([H])N=C1[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.9362
train_2637,[H]C1=N[C@@]2([H])C([H])([H])[C@@]2([H])C2(O1)C([H])([H])C2([H])[H],2.0719
train_2638,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C([H])([H])[H],2.1023
train_2639,[H]C1=C([H])[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.1138
train_2640,[H]C1=NC(C([H])([H])C([H])([H])[H])=C([H])OC1=O,3.4967
train_2641,[H]OC([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[C@@]1([H])C#N,1.7713
train_2642,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],0.1644
train_2643,[H]C#CC([H])([H])[C@@]1(C([H])([H])C([H])([H])C([H])([H])[H])OC1([H])[H],1.2272
train_2644,[H]C#C[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])O1,2.7651
train_2645,[H]C1=C([H])N([H])C2=C1C([H])([H])[C@]1([H])C([H])([H])[C@]21[H],1.6682
train_2646,[H][N-]C1=NC(F)=C([H])C(O[H])O1,3.0803
train_2647,[H]OC1=NN(C([H])=O)C(O[H])=N1,5.6794
train_2648,[H]C1=NOC([H])=C1N([H])C([H])([H])[H],4.071
train_2649,[H]OC([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]1([H])O[H],3.1461
train_2650,[H]C1([H])OC([H])([H])C2(C1([H])[H])C13([H])OC21([H])C3([H])[H],2.4791
train_2651,[H]C(=O)[C@@]([H])(C1=C([H])N([H])N=N1)C([H])([H])[H],3.9312
train_2652,[H]N([H])[C@@](C#N)(C([H])([H])[H])C(F)(F)F,3.6603
train_2653,[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.9425
train_2654,[H]OC([H])([H])C([H])([H])C1(C([H])([H])O[H])C([H])([H])C1([H])[H],2.6529
train_2655,[H]C1=C(C([H])([H])[H])[C@@]2([H])[C@@]3([H])[C@@]4([H])[C@]1([H])[C@@]4([H])[C@@]23[H],0.4979
train_2656,[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])N([H])C1=O,2.4784
train_2657,[H]C1=C([H])[C@]2([H])[C@@]([H])(O[C@]2([H])C([H])([H])[H])C1([H])[H],1.4905
train_2658,[H]C#C[C@]1([H])C([H])([H])[C@@]([H])(C#N)[C@@]1([H])O[H],3.0242
train_2659,[H]O[C@@]1([H])C(=O)N([H])C([H])([H])C(C([H])([H])[H])=C1[H],4.4407
train_2660,[H][N-][C+]([H])OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])O[H],2.6201
train_2661,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])C2([H])[H],0.208
train_2662,[H]O[C@@]12C([H])=C([H])[C@]([H])(C([H])=O)[C@]1([H])C2([H])[H],1.7569
train_2663,[H]C#C[C@]([H])(O[H])[C@@]1([H])[C@@]2([H])C([H])([H])O[C@]21[H],2.5261
train_2664,[H]C1=NC(N([H])[H])=C(C(=O)N([H])[H])N1[H],3.8785
train_2665,[H]C1([H])C(=O)[C@@]2([H])[N@@H+]1C([H])([H])C([H])([H])OC2([H])[H],3.0367
train_2666,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12N([H])C2([H])[H],1.7026
train_2667,[H]C1=C(NC([H])([H])[H])[CH+](C([H])([H])[H])NO[C+]1[H],2.3068
train_2668,[H][N-]C(OC([H])([H])C([H])([H])C([H])([H])O[H])C([H])=O,2.6024
train_2669,[H]OC([H])([H])[C@]1([H])C2=C([H])N=NN2C1([H])[H],3.8584
train_2670,[H][N-]C1=C([H])[C@@H]2C([H])([H])C([H])([H])[C@]2([H])O1,3.8214
train_2671,[H]N1[C@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])C(=O)[C@]12[H],3.8346
train_2672,[H]C(=O)N1[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],4.09
train_2673,[H]O[C@@]12C([H])([H])O[C@@]3([H])[C@@](O[H])(C1([H])[H])[C@@]23[H],1.3599
train_2674,[H]OC([H])([H])C([H])([H])[C@]1([H])N([H])[C@]1([H])C(=O)C([H])([H])[H],3.8328
train_2675,[H]C#CC1=C(O[H])N([H])C(O[H])=N1,2.0724
train_2676,[H]OC([H])([H])[C@@]12N([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],1.0266
train_2677,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])=C([H])[C@@]1([H])C([H])=O,2.7669
train_2678,[H]/C1=N/[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])OC([H])([H])O1,1.0329
train_2679,[H]C(=O)C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C(=O)N([H])[H],5.5311
train_2680,[H]O[C@@]([H])(C([H])([H])N([H])C([H])=O)[C@]([H])(O[H])C([H])([H])[H],4.1156
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train_2683,[H]C1([H])C(=O)C([H])([H])C1([H])C(=O)C#N,1.594
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train_2686,[H]C#CC1=C(N([H])[H])N([H])C(=O)N1[H],4.0871
train_2687,[H]C(=O)N([H])C1=NC([H])([H])C([H])([H])OC1([H])[H],2.3923
train_2688,[H]OC([H])([H])C#CC([H])([H])[C@]1([H])N([H])C1([H])[H],2.824
train_2689,[H]C#C[C@]([H])(O[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],1.8135
train_2690,[H]C([H])(C#CC([H])([H])C([H])([H])[H])[NH+]1C([H])([H])C1([H])[H],1.6842
train_2691,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12[H],1.2734
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train_2694,[H]C(=O)[C@]1([H])C2=C([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],2.2893
train_2695,[H]C1=C(C([H])([H])[H])C(N([H])[H])=C(C#N)N1[H],4.5631
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train_2697,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]23C([H])([H])O[C@]2([H])[C@@]1([H])C3([H])[H],1.7614
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train_2700,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C+]([H])[NH2+][C@@]12[H],1.9502
train_2701,[H][N-]C1=N[CH+](C([H])([H])[H])C([H])=NO1,4.0967
train_2702,[H]OC([H])([H])[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@]32[H],1.3611
train_2703,[H]C1=C(NC([H])([H])[H])C(F)=C([H])ON1,0.7184
train_2704,[H]C#C[C@]1([H])[C@]([H])(C#C[H])O[C@]1([H])C([H])([H])[H],1.3814
train_2705,[H]O[C@@]1(C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],2.6122
train_2706,[H]/N=C(\N([H])C([H])=O)[C@]1([H])C([H])([H])[C@]1([H])O[H],5.0753
train_2707,[H]O[C@@]1([H])C([H])([H])C(=O)[C@@]1(C#N)C([H])([H])[H],4.3372
train_2708,[H]O[C@]1([H])/C([H])=C(/[H])[C@]2([H])N([H])[C@]2([H])/C([H])=C\1[H],3.5401
train_2709,[H]O[C@@]1([H])C(=O)C([H])=C([H])[C@]12OC2([H])[H],2.3967
train_2710,[H]C([H])([H])[C@]1([H])[N@H+]2[C@@](C#N)(C([H])([H])[H])[C@@]2([H])C1([H])[H],5.2195
train_2711,[H][N-]C1=C([H])[C+]([H])N([H])C(=O)C([H])([H])O1,2.545
train_2712,[H]N1[C@@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],4.6011
train_2713,[H]N([H])[C@@]1([H])C(=O)O[C@@]([H])(OC([H])([H])[H])C1([H])[H],3.018
train_2714,[H]C1([H])[N@H+]2[C@@]3([H])[C@]4(C1([H])[H])C([H])([H])[C@]4([H])C([H])([H])[C@@]23[H],1.4939
train_2715,[H][N-]C1OC([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H],1.0352
train_2716,[H]OC([H])([H])[C@@]1([H])N([H])[C@@]2(C#N)C([H])([H])[C@@]12[H],2.6962
train_2717,[H]O[C@]([H])(C([H])([H])C#N)C([H])([H])N([H])C([H])=O,3.2983
train_2718,[H]C#C[C@@]1([H])N(C(=O)OC([H])([H])[H])C1([H])[H],2.3736
train_2719,[H]OC1=NOC(NC([H])([H])C([H])([H])[H])=[N+]1[H],2.8972
train_2720,[H]O[C@]1([H])[C@@]2([H])C(=O)O[C@]1([H])C([H])([H])C2([H])[H],4.3567
train_2721,[H]C#C[C@@](OC([H])([H])[H])(C([H])=O)C([H])([H])[H],1.3229
train_2722,[H]N1[C@@]2([H])[C@]3([H])O[C@@]2(C([H])([H])C([H])([H])C([H])([H])[H])[C@]13[H],0.9405
train_2723,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C3([H])[H],1.4656
train_2724,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])O[C@@]3([H])[C@@]12[H],3.1732
train_2725,[H]C1([H])O[C@]2(C([H])([H])[H])O[C@@]1([H])[C@@]1([H])O[C@@]21[H],1.7992
train_2726,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])N([H])[C@]1([H])[C@@]2([H])C#N,3.9617
train_2727,[H]C#CC([H])(C#C[H])[NH+]1C([H])([H])C1([H])[H],1.4074
train_2728,[H]OC([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])O[H],2.2291
train_2729,[H]O[C@]1([H])C2(O[C@]1([H])C([H])([H])[H])C([H])([H])C2([H])[H],0.434
train_2730,[H]C1=C([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1[H],2.1575
train_2731,[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[N@@H+]3[C@@]2([H])C([H])([H])[C@@]31[H],1.9561
train_2732,[H]C([H])([H])C(=O)C1([C@]2([H])OC2([H])[H])C([H])([H])C1([H])[H],2.3146
train_2733,[H]C1=C([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H],2.0492
train_2734,[H]OC([H])([H])C(C#N)(O[H])C([H])([H])O[H],1.8644
train_2735,[H]OC([H])([H])C1(C([H])([H])O[H])N([H])[C@]1([H])C([H])([H])[H],2.3215
train_2736,[H]C#CC([H])([H])N([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],4.1929
train_2737,[H]C#C[C@](O[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H],2.0379
train_2738,[H]C1=C(C([H])([H])[H])OC(N([H])[H])=C1N([H])C([H])([H])[H],0.7254
train_2739,[H]OC([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@@]1([H])N([H])[C@@]21[H],2.0838
train_2740,[H]C1=C(C(=O)C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.327
train_2741,[H][N-]C1O[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])OC1([H])[H],3.1248
train_2742,[H]O[C@]1([H])C([H])([H])C([H])=C([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],1.0696
train_2743,[H]OC([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.4308
train_2744,[H]C#CC1=C([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.7213
train_2745,[H]C([H])([H])C([H])([H])O[C@]1([H])C(=O)N2C([H])([H])[C@@]21[H],3.036
train_2746,[H]C1([H])OC([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H],1.273
train_2747,[H]C1=C2N([H])C([H])([H])[C@]([H])(C([H])([H])[H])N2N=N1,5.738
train_2748,[H]C#CC1=C(NO[H])C([H])([H])N([H])[C+]1[H],2.9974
train_2749,[H]OC1=C(O[H])C(C([H])([H])[H])=C([H])C([H])=N1,0.2207
train_2750,[H]N1C([H])([H])[C@](C#N)(N([H])[H])C12C([H])([H])C2([H])[H],3.5237
train_2751,[H]C1([H])C([H])([H])C2(C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]21[H],0.1396
train_2752,[H]N1[C@@]2([H])[C@]3([H])C(=O)[C@@]([H])([C@]3([H])C([H])([H])[H])[C@@]12[H],2.254
train_2753,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@@]21C([H])([H])[H],1.3042
train_2754,[H]N1C([H])([H])[C@@]1(C#N)C([H])([H])[NH+]1C([H])([H])C1([H])[H],2.8531
train_2755,[H]OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],2.6481
train_2756,[H]C1=NC2=C([H])OC([H])=C2N1C([H])([H])[H],3.7573
train_2757,[H][N-]C1N2C([H])=C([H])[C@]3([H])O[C@@]1([H])[C@]23[H],2.9294
train_2758,[H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])C([H])=C([H])[C@]1([H])C2([H])[H],1.6442
train_2759,[H]ON[C@H]1C([H])([H])C(=O)[C@]([H])(O[H])C1([H])[H],2.1018
train_2760,[H]C1=C([H])N([H])C(C([H])([H])[C@]2([H])OC2([H])[H])=C1[H],2.0414
train_2761,[H]C1=C([H])N([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1=O,4.5429
train_2762,[H]C#C[C@]1([H])O[C+]([H])[NH2+]C1(C([H])([H])[H])C([H])([H])[H],1.2829
train_2763,[H]C#CC([H])([H])C([H])([H])OC([H])([H])C(=O)N([H])[H],4.1678
train_2764,[H]N([H])C(=O)C1=C(N([H])[H])N=NN1[H],3.6075
train_2765,[H]OC([H])([H])C12C([H])([H])[NH+](C1([H])[H])C2([H])[H],2.977
train_2766,[H][N-]C1O[C@]2([H])C34([H])OC23(C1([H])[H])C4([H])[H],3.7493
train_2767,[H]C(=O)C1=C([H])[C@@]2([H])C([H])=C([H])[C@]1([H])C2([H])[H],3.3899
train_2768,[H]C(=O)[C@]1([H])N([H])[C@]1([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],3.3071
train_2769,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],1.8591
train_2770,[H]C1([H])OC([H])([H])C12N1C(=O)C([H])([H])[C@@]12[H],3.4764
train_2771,[H]/C1=C(\[H])[C@]2([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.0239
train_2772,[H]C1([H])O[C@@]12C(=O)[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],3.66
train_2773,[H]O[C@]1([H])[C@]([H])(O[H])C([H])([H])[C@]12[N@@H+](C([H])([H])[H])C2([H])[H],2.4755
train_2774,[H]C#C[C@]1([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.5841
train_2775,[H]O[C@@]1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.5466
train_2776,[H]O[C@]1([C@]2([H])OC2([H])[H])C(=O)OC1([H])[H],3.7139
train_2777,[H]C(=O)N([H])C([H])([H])[C@@]([H])(N([H])C([H])=O)C([H])([H])[H],5.2655
train_2778,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])=O)C([H])([H])[H],3.2622
train_2779,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])OC([H])([H])C#N,5.8226
train_2780,[H]C#CC1=C(C([H])([H])C([H])([H])[H])C([H])=NN1[H],1.7448
train_2781,[H]C#C[C@@H]([N-][H])OC(=O)C([H])([H])N([H])[H],2.2691
train_2782,[H][C+]1[NH2+][C@]([H])(C(=O)C([H])([H])[H])C(=O)N1[H],3.3552
train_2783,[H][C+]1[NH2+][C@]2([H])[C@]([H])(O1)[C@]2([H])C([H])([H])C#N,3.0846
train_2784,[H]O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])=O,2.4185
train_2785,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@@]12[H],2.7935
train_2786,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.2682
train_2787,[H]C(=O)C([H])([H])OC([H])(C([H])=O)C([H])=O,1.8236
train_2788,[H]C(=O)C([H])([H])OC([H])([H])C(=O)C#N,1.8648
train_2789,[H]O/N=C(/C#CC(=O)N([H])[H])C([H])([H])[H],3.5669
train_2790,[H]C([H])([H])OC(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.2143
train_2791,[H]O[C@@]1([H])C([H])([H])O[C@@]2([H])C([H])([H])O[C@@]2([H])C1([H])[H],2.8945
train_2792,[H]C1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.1605
train_2793,[H]C1=NC([H])([H])[C@]2(OC2([H])[H])C(=O)O1,2.4223
train_2794,[H]N1N=NC(OC([H])([H])[H])=C1C([H])([H])[H],3.2501
train_2795,[H]O[C@@]1([H])[C@@]2([H])[NH2+][C+]([H])N(C([H])=O)[C@]21[H],3.3145
train_2796,[H][N-]C1OC([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@@]12[H],2.8479
train_2797,[H]C1([H])[C@]([H])(C#N)[C@]2([H])C([H])([H])[C@]12[H],4.267
train_2798,[H]C1=NC(N([H])C([H])([H])C([H])([H])[H])=C([H])N1C([H])([H])[H],2.9152
train_2799,[H]C1([H])[NH+]([C@@]2([H])C([H])([H])C23C([H])([H])C([H])([H])C3([H])[H])C1([H])[H],0.929
train_2800,[H]OC1=C([H])OC(C([H])([H])OC([H])([H])[H])=N1,1.6402
train_2801,[H]C#C[C@]1([H])[C@]2([H])C([H])([H])O[C@]12C([H])([H])O[H],0.6516
train_2802,[H]C([H])([H])C1=NC([H])([H])C2(C([H])([H])O1)C([H])([H])C2([H])[H],1.7354
train_2803,[H]C([H])([H])C(=O)C(=O)C([H])([H])OC([H])([H])C([H])([H])[H],0.8285
train_2804,[H]O[C@@]1([H])C(=O)N(/C([H])=N/C([H])([H])[H])C1([H])[H],3.383
train_2805,[H]C1=C2C([H])([H])O[C@]2([H])C([H])([H])C12C([H])([H])C2([H])[H],1.5222
train_2806,[H]C#CC(=O)[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])[H],3.5292
train_2807,[H]O[C@@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.2873
train_2808,[H]N1[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]12C#N,3.6562
train_2809,[H]C1=C([H])C(F)=C(C([H])([H])[H])C(F)=C1[H],0.7636
train_2810,[H]C(=O)C#C[C@@]12OC([H])([H])[C@]1([H])C2([H])[H],5.1759
train_2811,[H]O[C@@]([H])(C1=NC(N([H])[H])=C([H])O1)C([H])([H])[H],2.0176
train_2812,[H]C1([H])[C@]2(C#N)OC(=O)[C@]12[H],3.804
train_2813,[H]C1=C(N([H])[H])OC(C([H])([H])C([H])([H])[H])=C1[H],1.3866
train_2814,[H][N-]C1=C(F)NOC([H])=C1[H],1.8221
train_2815,[H][N-]C1O[C@@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]12[H],2.6161
train_2816,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C#N,4.1956
train_2817,[H][N-]C1O[C@@]([H])(C([H])([H])[H])C1([H])[H],2.8604
train_2818,[H]OC([H])([H])C([H])([H])[C@@]([H])(C#CC([H])([H])[H])OC([H])([H])[H],2.2418
train_2819,[H]OC([H])([H])C#CC(=O)OC([H])([H])[H],3.4632
train_2820,[H]C#CC([H])([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],2.1967
train_2821,[H]OC1=NC([H])=C([H])C(C([H])=O)=N1,0.5293
train_2822,[H]C1=C([H])N(C(=O)N([H])C([H])([H])[H])N=N1,1.4993
train_2823,[H]O[C@@]1([H])C(C([H])([H])[H])=C([H])[C@@]2([H])O[C@]1([H])C2([H])[H],2.0914
train_2824,[H]C1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2(C([H])([H])[H])O[C@]13[H],1.4176
train_2825,[H]O[C@]1([H])C([H])=C(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],2.2955
train_2826,[H]O[C@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C(=O)C([H])([H])N1[H],3.7408
train_2827,[H]C([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C@@]21C#N,4.2747
train_2828,[H]C#C[C@]1([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1([H])O[H],2.5227
train_2829,[H]C1=NC([H])=C([H])N=C1C([H])([H])C([H])([H])C([H])([H])[H],0.6746
train_2830,[H]C1=C(N([H])C([H])([H])C([H])([H])[H])OC(C([H])([H])[H])=N1,2.6965
train_2831,[H]O[C@@]12C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])[C@]2([H])O[H],2.3321
train_2832,[H][N-][C+]([H])OC1=C([H])OC([H])=C1N([H])[H],1.5093
train_2833,[H]C(=O)[C@@]12C([H])([H])O[C@]1(C#N)C2([H])[H],3.8674
train_2834,[H]C1([H])O[C@]12C([H])([H])[C@]1([H])C(=O)C([H])([H])[C@@]12[H],1.3776
train_2835,[H]C([H])([H])[C@@]1([H])C23([H])OC12(C([H])([H])[H])[C@@]3([H])C#N,2.5679
train_2836,[H]C([H])([H])C([H])(OC([H])([H])C([H])([H])C#N)C([H])([H])[H],4.0254
train_2837,[H]OC([H])([H])C([H])([H])C([H])([H])C1=NC([H])=C([H])O1,1.5734
train_2838,[H]N([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])C#N,4.2414
train_2839,[H]C#CC([H])([H])O[C@@]([H])(C#C[H])C([H])([H])O[H],2.1875
train_2840,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],1.2693
train_2841,[H]C1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])C(=O)[C@@]3([H])C1([H])[H],2.2539
train_2842,[H]O[C@@]([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.2508
train_2843,[H]C1([H])C([H])([H])C1([H])[C@]1([H])[C@]([H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],1.6579
train_2844,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C1C([H])([H])[H],0.4018
train_2845,[H]C([H])([H])[NH2+]C(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.8157
train_2846,[H]C1=C(OC([H])([H])[H])C(=O)N=NO1,5.268
train_2847,[H]C#CC(OC([N-][H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0753
train_2848,[H]OC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.3234
train_2849,[H]C1([H])[C@]2([H])C(=O)[C@]3([H])C([H])([H])[C@@]1([H])[C@]23[H],3.1605
train_2850,[H]C(=O)[C@@]([H])(C1=NOC([H])=C1[H])C([H])([H])[H],1.9764
train_2851,[H][N-]C1=[N+]([H])C(F)=C([H])C([H])=C1F,3.5108
train_2852,[H]C(=O)C([H])([H])C([H])([H])C1=NC([H])=NN1[H],2.2467
train_2853,[H][N-]C1O[C@]2([H])C([H])([H])OC([H])([H])[C@]12C([H])([H])[H],2.8722
train_2854,[H]OC1=C([H])C([H])=C(OC([H])=O)N1[H],4.2043
train_2855,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])OC([H])([H])[C@]12[H],2.0295
train_2856,[H]/N=C(/N([H])C([H])=O)C1([H])C([H])([H])C1([H])[H],1.0066
train_2857,[H]O[C@]1(C#N)C([H])([H])[C@]2([H])C([H])([H])[C@@]21C([H])([H])[H],3.0394
train_2858,[H]C([H])(C#N)C#CC#CC#N,4.7007
train_2859,[H]N1[C@@]([H])(C#N)[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])[H],5.266
train_2860,[H]C(=O)[C@]1(C([H])([H])[H])N([H])[C@@]1(C#N)C([H])([H])[H],3.1306
train_2861,[H]C([H])([H])C(=O)C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.543
train_2862,[H]C(=O)C1=C([H])C(=O)OC([H])=C1[H],1.6792
train_2863,[H]C(=O)OC([H])([H])C(=O)C([H])([H])OC([H])([H])[H],6.5813
train_2864,[H]N1[C@]2([H])C(=O)[C@]([H])(C#N)[C@]12[H],6.2164
train_2865,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1(C([H])=O)N([H])C1([H])[H],3.6693
train_2866,[H]O[C@@]1([H])C(=O)[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]12[H],2.7734
train_2867,[H]C([H])([H])C#C[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])OC1([H])[H],2.0382
train_2868,[H][N-]C1=NC(N([H])[H])=C(O[H])[C+]([H])O1,6.3151
train_2869,[H]C#C[C@]1([H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21C([H])([H])O[H],1.3507
train_2870,[H]C(=O)OC([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],2.9744
train_2871,[H]C(=O)N([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],3.3874
train_2872,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])=O,4.3499
train_2873,[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])=O,1.3046
train_2874,[H][N-][C@@H]1N([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]1([H])O[H],1.9995
train_2875,[H]C#CC([H])([H])[C@@]([H])(C#C[H])C1([H])C([H])([H])C1([H])[H],1.0209
train_2876,[H]OC([H])([H])C1=NC([H])=C([H])N([H])C1=O,2.4468
train_2877,[H]O[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])[N@H+]3[C@@]([H])(C2([H])[H])[C@]31[H],2.3288
train_2878,[H]/C(=N\C([H])([H])C#N)N([H])C(=O)N([H])[H],4.0241
train_2879,[H]C1([H])[NH+](C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],0.9303
train_2880,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])OC1([H])[H],4.379
train_2881,[H]C1=NC([H])([H])C(C([H])([H])[H])=C([H])C(=O)O1,3.4374
train_2882,[H]C([H])([H])O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],0.904
train_2883,[H]C([H])([H])C1(C([H])([H])[H])[N@H+]2[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]23[H],1.4868
train_2884,[H]C(=O)C1=C([H])C([H])=C([H])N=C1N([H])[H],2.2927
train_2885,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])=C(C#N)O1,5.1817
train_2886,[H]N1N=C(N([H])[H])C(N([H])[H])=N1,0.9445
train_2887,[H]N1N=C2C(=N1)C([H])([H])C([H])([H])C2([H])[H],0.9436
train_2888,[H]C1=C([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C2([H])[H],0.1516
train_2889,[H]/C1=N/C([H])([H])C2=C(N=NN2[H])N1[H],1.7634
train_2890,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.3739
train_2891,[H]C1([H])C([H])([H])[C@]2([H])O[C@]3(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]23[H],1.4319
train_2892,[H]OC1=C([H])C(C#N)=C(C([H])([H])[H])N1[H],5.7252
train_2893,[H]C([H])([H])O[C@]12C(=O)N3[C@]([H])(C1([H])[H])[C@@]32[H],3.7458
train_2894,[H]C([H])([H])[C@]12C([H])([H])[C@@]([H])(C#N)[N@H+](C1([H])[H])C2([H])[H],4.9198
train_2895,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],0.1584
train_2896,[H]OC([H])([H])C([H])([H])NC1=[N+]([H])N=NN1[H],1.5074
train_2897,[H]C#CC1C([H])=C(NC([H])([H])[H])OC1([H])[H],2.4899
train_2898,[H]C1([H])C([H])([H])[C@]23OC(=O)[C@]12OC3([H])[H],4.2028
train_2899,[H]C(=O)[C@@]1(C([H])([H])[H])[C@]2([H])OC([H])([H])O[C@@]21[H],3.0311
train_2900,[H]C1([H])O[C@@]1([H])[C@]1([H])OC1([H])[H],1.903
train_2901,[H]C1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C1([H])[H],2.2973
train_2902,[H]C(=O)[C@@]12C([H])([H])[C@]1(C([H])([H])[H])O[C@]2([H])C([H])([H])[H],1.7662
train_2903,[H]C1=C([H])C([H])([H])[C@@]([H])(C#N)OC1=O,5.3033
train_2904,[H]N1C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.8228
train_2905,[H][N-][C@@H]1O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])O[H],3.1606
train_2906,[H]C(=O)C1=C(C([H])([H])C([H])([H])[H])N=C([H])O1,2.6303
train_2907,[H]C(=O)[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])[H],1.8363
train_2908,[H]OC([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]1([H])O[H],2.0226
train_2909,[H]C(=O)[C@]1([H])C([H])([H])[N@H+]2[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.2459
train_2910,[H]C(=O)[C@@]1([H])[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@@]12[H],4.3634
train_2911,[H]C(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],3.5753
train_2912,[H]N1[C@@]2([H])[C@@]3([H])C([H])([H])O[C@@]3([H])[C@@]12C([H])([H])[H],3.0184
train_2913,[H]C1=C2C([H])([H])OC([H])([H])[C@]2([H])C([H])([H])C1([H])[H],1.5473
train_2914,[H]C#CC#CC1(O[H])C([H])([H])C1([H])[H],1.2366
train_2915,[H]C1([H])O[C@@]2(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H],1.3318
train_2916,[H]C1([H])O[C@@]2(C([H])([H])C1([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],1.3289
train_2917,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.4358
train_2918,[H]C1=NN([H])C([H])=C1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.1088
train_2919,[H]C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],0.1234
train_2920,[H]C1=C2C(=NC([H])([H])C2([H])[H])OC([H])([H])C1([H])[H],3.6341
train_2921,[H]C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],1.5071
train_2922,[H][N-][C+]([H])OC1=C([H])C(O[H])=C([H])N1[H],1.8411
train_2923,[H][N-][C+]([H])OC1=C(N([H])[H])N([H])C([H])=N1,3.6935
train_2924,[H]C(=O)C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],3.9821
train_2925,[H]C#CC1=C([H])C(C([H])([H])[H])=C([H])C([H])=C1[H],0.9385
train_2926,[H]C1=C([H])N([H])C(=O)C([H])=C1C([H])([H])C([H])([H])[H],4.2213
train_2927,[H]N1C(=O)[C@]2(C([H])([H])[H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],3.5917
train_2928,[H]C([H])([H])[C@]1([H])[C@@]2([H])O[C@]3([H])O[C@@]2([H])C([H])([H])[C@@]31[H],2.3073
train_2929,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[NH2+][C+]([H])OC([H])([H])[H],4.5047
train_2930,[H]OC([H])([H])C1(C([H])([H])O[H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],3.5045
train_2931,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]([H])(C1([H])[H])C2([H])[H],1.465
train_2932,[H]C#CC([H])([H])N([H])/C([H])=N/C([H])([H])C#N,3.2667
train_2933,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])=C([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.2884
train_2934,[H]C1=C([H])C([H])([H])C([H])([H])C(=O)N1C([H])([H])[H],2.8777
train_2935,[H]C1([H])[N@@H+]2C([H])([H])[C@@]23C([H])([H])O[C@@]([H])(C1([H])[H])C3([H])[H],2.1827
train_2936,[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N1[H],3.4378
train_2937,[H][N-]C1O[C@]2(C#N)C([H])([H])[C@]2([H])C1([H])[H],3.4591
train_2938,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(O[H])C([H])([H])[H],1.6388
train_2939,[H]C([H])([H])[NH2+]C(OC1([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H],0.8716
train_2940,[H]C([H])(C([H])([H])[C@@]([H])(C(=O)[O-])C([H])([H])[H])C([H])([H])[N+]([H])([H])[H],25.2022
train_2941,[H]N1[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])[H])[C@]1([H])C#N,6.1297
train_2942,[H]C1([H])O[C@]2([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]3(C1([H])[H])[C@@]42[H],1.3465
train_2943,[H]O[C@@]([H])(C#N)[C@@]([H])(C#CC([H])([H])[H])N([H])[H],3.2443
train_2944,[H]O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]1([H])C2([H])[H],1.964
train_2945,[H]N([H])C1[NH2+][C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1=O,0.5565
train_2946,[H][N-][C@@H]1O[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C1([H])[H],2.4182
train_2947,[H]C1=C([H])/C2=C(\[H])O/C([H])=N\C2=C1[H],1.979
train_2948,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],1.4434
train_2949,[H]O[C@]([H])(C#CC([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],5.9629
train_2950,[H]C1([H])C(=O)C([H])([H])[NH+]1C1([H])C([H])([H])C1([H])[H],2.5539
train_2951,[H][N-][C@@H]1OC([H])([H])[C@]23C([H])([H])[N@H+](C2([H])[H])[C@@]13[H],4.0319
train_2952,[H]O[C@@]12C([H])([H])C([H])([H])OC([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],2.3122
train_2953,[H]C1([H])C([H])([H])C1([H])C1([H])C23([H])OC12([H])C3([H])[H],2.0851
train_2954,[H]C1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]12[H],1.5611
train_2955,[H]N1C(=O)C([H])([H])OC([H])([H])C1([H])[H],3.6296
train_2956,[H]C1=NOC(/C(=N/C([H])([H])[H])N([H])[H])=C1[H],5.085
train_2957,[H]O[C@]1([H])C(=O)[C@]2(OC2([H])[H])C([H])([H])C1([H])[H],3.1863
train_2958,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@](C#N)(N([H])[H])C1([H])[H],4.4034
train_2959,[H]/N=C(\[H])N1C(=O)C([H])([H])C([H])=C([H])C1([H])[H],2.0092
train_2960,[H]ON[C@@H]1[C@]2([H])O[C@@]1([H])[C@]2([H])O[H],2.1516
train_2961,[H]O[C@@]([H])(C1([H])C([H])([H])C1([H])[H])[C@]1([H])O[C@]1([H])C([H])([H])[H],1.1845
train_2962,[H]OC1(C2([H])C([H])([H])C2([H])[H])C23([H])OC12([H])C3([H])[H],1.6733
train_2963,[H]C(=O)O[C@@]1([H])O[C@H](N([H])[H])[NH2+]C1([H])[H],2.8965
train_2964,[H]N1C([H])([H])C(=O)[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]2([H])C1([H])[H],2.5635
train_2965,[H]C#CC([H])([H])O[C@]1([H])C([H])([H])[C@@]([H])(O[H])C1([H])[H],2.2497
train_2966,[H][N-]C1C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])N1[H],5.3734
train_2967,[H]OC1=C(N([H])[H])N(C([H])([H])[H])C(C([H])([H])[H])=N1,1.9766
train_2968,[H]C1=C([H])N=C2C(=N1)C([H])([H])N([H])C2([H])[H],0.8675
train_2969,[H]C(=O)C([H])([H])C1=C([H])ON=C1[H],2.6525
train_2970,[H]C1=C([H])[C@@]2([H])[N@H+]3C([H])([H])[C@@]2(C3([H])[H])[C@@]1([H])C([H])([H])[H],2.2161
train_2971,[H]C1=C(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H],1.2111
train_2972,[H]C1=C([H])C2(C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],2.0297
train_2973,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])=C([H])C([H])([H])[C@@]1([H])O[H],2.0231
train_2974,[H]C1([H])[C@@]2([H])[C@@]3([H])[N@@H+]([C@@]1([H])C#N)[C@]2([H])C3([H])[H],4.8129
train_2975,[H]C1=C2OC([H])([H])OC([H])([H])C2=C([H])O1,1.5653
train_2976,[H]C1=C(NC([H])([H])[H])N([H])C(=O)[N+]([H])=C1[H],2.1261
train_2977,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],1.8974
train_2978,[H]C(=O)[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[N@@H+]2C([H])([H])[C@@]21[H],1.6505
train_2979,[H][N-]C1N([H])C([H])([H])[C@@]1(O[H])C([H])=O,4.3274
train_2980,[H]OC([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])[N@H+]3[C@]1(C([H])([H])[H])[C@]32[H],2.2851
train_2981,[H]C1([H])C([H])([H])C12[C@]([H])(C([H])([H])[H])O[C@]2([H])C([H])([H])[H],1.5737
train_2982,[H][N-][C@H]1O[C@]23C([H])([H])[C@](O[H])(C2([H])[H])[C@]13[H],3.2825
train_2983,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])C(=O)N([H])C1([H])[H],5.009
train_2984,[H]O[C@@]12C([H])([H])[C@@]3([H])[N@@H+]4[C@@]([H])([C@@]41[H])[C@@]23O[H],2.4433
train_2985,[H]C([H])([H])O[C@@]1([H])C([H])([H])[N@H+]2[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],1.2681
train_2986,[H]C1=C2C(=C([H])O1)C([H])([H])/C([H])=C(/[H])C2([H])[H],0.8792
train_2987,[H]C1([H])O[C@@]([H])([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],1.6394
train_2988,[H]C1=NN([H])N=C1OC(=O)N([H])[H],2.7408
train_2989,[H]C1=C([H])C(C([H])([H])[H])=NN(C([H])([H])[H])C1=O,3.201
train_2990,[H]C1=C([H])[C@@]2(C([H])([H])OC([H])([H])[H])O[C@@]2([H])C1([H])[H],2.3812
train_2991,[H]C1([H])O[C@]2(C1([H])[H])[C@@]1([H])C34([H])OC13([H])[C@]24[H],2.6229
train_2992,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],1.6931
train_2993,[H]O[C@@]12C([H])([H])[N@H+]3[C@@]4(C([H])([H])[H])[C@]1([H])[C@]2([H])[C@@]34[H],1.3296
train_2994,[H]C1([H])O[C@@]2([H])C([H])([H])[C@@]([H])(C1([H])[H])[C@]1([H])O[C@]21[H],1.7366
train_2995,[H]OC1=NOC(N(=O)=O)=N1,2.8784
train_2996,[H]C1=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])O1,2.3569
train_2997,[H][N-]C1O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],3.2977
train_2998,[H]C([H])([H])OC1([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])O[C@]13[H],1.0723
train_2999,[H]/C1=C2\N=NO\C2=N\N1C([H])([H])[H],5.6345
train_3000,[H]C#C[C@]([H])(N([H])C([H])([H])C#N)C([H])([H])C([H])([H])[H],4.383
train_3001,[H]C(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],3.795
train_3002,[H]C1=C(N2C([H])([H])C2([H])[H])N([H])N=N1,5.1698
train_3003,[H]C(=O)C([H])([H])OC1=NON=C1[H],2.3575
train_3004,[H]N1[C@]2(C([H])([H])[H])C(=O)[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.973
train_3005,[H]C1=C(C([H])([H])OC([H])([H])[H])C([H])([H])C(=O)C1([H])[H],3.1837
train_3006,[H]OC1(C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],1.2994
train_3007,[H]O[C@@]1([H])C([H])([H])N([H])[C@@](C#N)(C([H])([H])[H])C1([H])[H],4.955
train_3008,[H]O[C@@]1([H])[C@]2(OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H],1.9414
train_3009,[H]OC([H])([H])[C@]([H])(O[H])[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C([H])([H])[H],2.1017
train_3010,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C#CC([H])=O,4.4375
train_3011,[H]C1=C(C([H])([H])[H])C([C@]2([H])N([H])C2([H])[H])=NO1,3.3802
train_3012,[H]C1=C(N([H])[H])[C@@]([H])(C([H])([H])[H])N([H])C([H])([H])C1=O,5.7622
train_3013,[H]O[C@@]12C([H])([H])O[C@@]3([H])C([H])([H])[C@]1([H])O[C@]32[H],0.9089
train_3014,[H]O[C@]1([C@]2([H])[N@H+](C([H])([H])[H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],1.2388
train_3015,[H]C(=O)[C@@]1([H])[N@H+]2C([H])([H])[C@@]2([H])[C@]12N([H])C2([H])[H],0.8674
train_3016,[H]C#C[C@]([H])(OC([H])([H])C#N)C([H])([H])[H],4.6633
train_3017,[H]C#C[C@]1([H])OC(=O)[C@]1([H])C#N,4.2113
train_3018,[H][N-]C1OC([H])([H])[C@@]1(N([H])C([H])([H])[H])C([H])([H])O[H],3.1896
train_3019,[H][N-][C+]([H])OC(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H],1.5802
train_3020,[H]C1=C([H])[C@@]2([H])C(=O)O[C@]1([H])[C@]2([H])C([H])([H])[H],4.2668
train_3021,[H]C(=O)OC([H])([H])C([H])([H])C(=O)N([H])[H],4.7049
train_3022,[H]N(C1([H])C([H])([H])OC1([H])[H])[C@@]([H])(C#N)C([H])([H])[H],2.9607
train_3023,[H]N([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],2.9068
train_3024,[H]OC1=NC(C(=O)C([H])([H])[H])=C([H])N1[H],4.0594
train_3025,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])O[C@@]12[H],1.7006
train_3026,[H]OC([H])([H])[C@@]1([H])N([H])C12C([H])([H])C([H])([H])C([H])([H])C2([H])[H],2.5234
train_3027,[H]C#CC1=NC(O[H])=NN1C([H])([H])[H],2.9852
train_3028,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])OC1=O,5.4405
train_3029,[H]O[C@@]1([H])C([H])([H])O[C@@]2([H])[C@@]3([H])O[C@]1([H])[C@]32[H],1.8848
train_3030,[H]C1=C([H])[C@@]2([H])OC([H])([H])/C([H])=C\2C([H])([H])C1([H])[H],1.9007
train_3031,[H]C#C[C@@]([H])(N(C([H])=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],3.74
train_3032,[H]N1C([H])([H])C(=O)[C@]([H])(C([H])([H])C#N)C1([H])[H],5.1773
train_3033,[H]O[C@@]12C([H])([H])C([H])([H])O[C@]1(C([H])([H])[H])C2([H])[H],2.1437
train_3034,[H]OC([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C1=O,1.8811
train_3035,[H]O[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.3051
train_3036,[H]C(=O)C(=O)C([H])([H])[N@H+](C([H])([H])[H])C([H])([H])C([H])([H])[H],1.881
train_3037,[H]C([H])([H])C([H])([H])C([H])([H])[N@H+]1C([H])([H])C12C([H])([H])OC2([H])[H],1.9363
train_3038,[H]OC([H])([H])C1=C([H])N=NN=N1,5.7701
train_3039,[H]C1=C([H])N([H])C2=C1C([H])([H])C([H])([H])/C([H])=C\2[H],1.4784
train_3040,[H]C1=C([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])O[C@]13C([H])([H])[H],1.2591
train_3041,[H]C1=C([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(OC1([H])[H])C2([H])[H],1.2404
train_3042,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@@]12[H],2.6478
train_3043,[H]C([H])([H])OC(=O)[C@@]12O[C@]1([H])C([H])([H])C2([H])[H],3.1007
train_3044,[H]/C1=C(\[H])[C@@]2([H])O[C@]3([H])[C@]([H])(O2)[C@]3([H])C1([H])[H],1.5973
train_3045,[H]OC1=C([H])N2C(=C1O[H])C([H])([H])C2([H])[H],2.48
train_3046,[H]C1=C(C([H])([H])[H])[C@@]2([H])[N@@H+](C1([H])[H])[C@@]2([H])C#N,3.1917
train_3047,[H]C(=O)[C@]1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],3.3484
train_3048,[H]OC1=C([H])N([H])C([H])=C1N([H])C([H])([H])C([H])([H])[H],2.8467
train_3049,[H]N1C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(C#N)C([H])([H])[H],3.4557
train_3050,[H]C([H])([H])OC([H])([H])[C@]1([H])[N@H+](C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],1.9967
train_3051,[H]C1=C([H])[C@]([H])(C([H])([H])[H])O[C@]1([H])OC([H])([H])[H],0.789
train_3052,[H]N1C(C([H])([H])[H])(C([H])([H])[H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[H],2.4385
train_3053,[H]OC1=C(C([H])([H])[H])OC(C([H])([H])O[H])=C1[H],1.0547
train_3054,[H]C1=C([H])[C@]2([H])C([H])([H])[C@@]3([H])C([H])([H])O[C@@]23C1([H])[H],1.5416
train_3055,[H]C([H])([H])O[C@]1([H])C(=O)[C@]2([H])C([H])([H])O[C@]12[H],2.1276
train_3056,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[C@]12[H],4.166
train_3057,[H]OC([H])([H])C1=C([H])C([H])=C(C([H])([H])[H])C([H])=N1,0.7144
train_3058,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]12[H],1.9039
train_3059,[H]C#C[C@]1(C([H])([H])O[H])O[C@@]1([H])C#N,2.9111
train_3060,[H][C@@]12O[C@@]3([H])[C@@]([H])(C1=O)[C@]1([H])[C@@]3([H])[C@]21[H],3.2867
train_3061,[H][N-]C1=C(C([H])([H])[H])C([H])=C([H])NC([H])=N1,2.4762
train_3062,[H]/N=C(\C(=O)C([H])([H])C([H])=O)N([H])C([H])([H])[H],2.2061
train_3063,[H]C1([H])C([H])([H])[C@@]2([H])[C@]3([H])O[C@@]([H])(C3=O)[C@@]12[H],2.7694
train_3064,[H]C1([H])C(=O)C(=O)[C@@]2([H])[N@@H+](C1([H])[H])C2([H])[H],3.7793
train_3065,[H]C(=O)C(=O)[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],4.3703
train_3066,[H]C1([H])OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O1,4.3851
train_3067,[H]OC([H])([H])[C@@]12N([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H],1.0361
train_3068,[H]N([H])[C@@]([H])(C#N)[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],4.3797
train_3069,[H]C([H])([H])C#C[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H],1.9899
train_3070,[H][N-]C(O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])=O)C([H])([H])[H],3.8596
train_3071,[H]C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],3.8835
train_3072,[H]C#C[C@@]1(C([H])([H])C(=O)C([H])([H])[H])OC1([H])[H],2.455
train_3073,[H]C([H])(C#C[C@]1([H])OC1([H])[H])C1([H])C([H])([H])C1([H])[H],1.9251
train_3074,[H]C#CC([H])([H])C([H])([H])C(=O)C(=O)N([H])[H],1.8525
train_3075,[H]C1=N[C@@]([H])(C([H])([H])[H])C([H])([H])C2(O1)C([H])([H])C2([H])[H],2.0309
train_3076,[H]C([H])([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.1341
train_3077,[H]C#CC([H])([H])[C@]([H])(O[H])C([H])([H])[H],1.4348
train_3078,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H],1.2068
train_3079,[H]N(C(=O)N(C([H])([H])[H])C([H])([H])C#N)C([H])([H])[H],4.6205
train_3080,[H]O[C@@]1([H])[C@@]([H])(C([H])=O)[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.8145
train_3081,[H]C1=C([H])[C@]2([H])C([H])=C([H])[C@@]1([H])C(=O)N2[H],3.6404
train_3082,[H]C([H])([H])C1=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C(=O)C1([H])[H],2.8972
train_3083,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2(OC2([H])[H])C1([H])[H],1.8515
train_3084,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],2.8704
train_3085,[H]C1([H])C(=O)[C@@]2([H])C(=O)[C@@]3([H])[C@]1([H])[C@@]23[H],4.7404
train_3086,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],1.2226
train_3087,[H]ON[C@@H]1C([H])([H])N([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],2.2024
train_3088,[H]C([H])([H])C([H])([H])[C@]1([H])C2(C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],0.178
train_3089,[H]C(=O)C([H])([H])C([H])([H])[H],2.6741
train_3090,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.3013
train_3091,[H]C(=O)[C@@]1(C([H])([H])[H])N([H])C1([H])[H],3.0447
train_3092,[H]O[C@@]1([H])C(=O)N2C([H])([H])[C@]21C#N,2.9016
train_3093,[H]O[C@]1([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])=O,3.6927
train_3094,[H]OC([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])=O,3.2891
train_3095,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(=O)C([H])([H])[H],1.4127
train_3096,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])OC([H])([H])C(=O)N1[H],3.3821
train_3097,[H]O[C@]1([H])[C@]([H])(C([H])=O)[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],1.331
train_3098,[H]C([H])([H])[C@@]12OC([H])([H])[C@@]13O[C@]2([H])C([H])([H])C3([H])[H],0.3135
train_3099,[H]C(=O)[C@]1([H])[N@@H+]2C([H])([H])[C@]2([H])[C@]2([H])C([H])([H])[C@]12[H],3.0887
train_3100,[H]C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.7533
train_3101,[H]O[C@@]1(C([H])([H])C#N)C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],3.3627
train_3102,[H]OC1=NOC(C([H])([H])C([H])([H])C([H])([H])[H])=C1[H],1.9336
train_3103,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],1.7341
train_3104,[H]OC([H])([H])[C@]1(O[H])[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]21[H],2.0139
train_3105,[H]C#C[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.7745
train_3106,[H]C#C[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],1.267
train_3107,[H]C#CC1=C([H])[C@]2(C([H])([H])[H])[N@H+](C1([H])[H])C2([H])[H],1.0678
train_3108,[H]C#CC1(C#C[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.8784
train_3109,[H]C1([H])[C@]2([H])[N@H+]3C([H])([H])[C@@](C([H])([H])[H])(C2([H])[H])[C@]31[H],1.6565
train_3110,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])C([H])([H])[C@@]12[H],1.9949
train_3111,[H]C#C[C@@]1([H])[N@H+]2[C@@]3(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]21[H],1.2953
train_3112,[H]OC([H])([H])[C@@]12OC([NH2+]C([H])([H])[H])[C@]1([H])C2([H])[H],0.8219
train_3113,[H]OC([H])([H])C([H])([H])N1C([H])=C([H])C([H])=C1N([H])[H],3.591
train_3114,[H]O[C@@]1([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]21[H],1.4818
train_3115,[H]C1=NC([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])O1,1.8854
train_3116,[H]C1=NC([H])=C2N1C([H])([H])C(=O)C2([H])[H],1.485
train_3117,[H]OC([H])([H])[C@]1([H])[N@H+]2[C@@]3([H])[C@]1([H])C([H])=C([H])[C@@]23[H],2.5191
train_3118,[H]C#C[C@]1([H])[N@@H+]2[C@]3([H])C([H])([H])[C@@]([H])(C3([H])[H])[C@@]21[H],1.3746
train_3119,[H]OC1=C([H])N(C([H])([H])C([H])([H])C([H])([H])[H])N=C1[H],0.879
train_3120,[H][N-]C1OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.932
train_3121,[H]O[C@@]([H])(C#N)[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],3.822
train_3122,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],5.183
train_3123,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],3.3952
train_3124,[H]C1=C([H])[C@@]2([H])[N@H+](C([H])([H])[H])[C@@]([H])(C1=O)C2([H])[H],3.8432
train_3125,[H]N1C(=O)[C@]([H])(C#N)C([H])([H])C([H])([H])C1([H])[H],7.074
train_3126,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@](O[H])(C([H])([H])[H])C1([H])[H],2.7382
train_3127,[H]C([H])([H])OC(=O)C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],1.6896
train_3128,[H]O[C@]([H])(C#N)C([H])([H])[C@]1([H])OC1([H])[H],3.8226
train_3129,[H]OC1([H])[C@]([H])(C([H])=O)N([H])[C@@]1([H])C([H])=O,2.8984
train_3130,[H]C1=C2C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])OC1([H])[H],1.4084
train_3131,[H]C#CC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],3.7575
train_3132,[H]C1=C(N([H])[H])C(N([H])[H])=C(C([H])([H])C([H])([H])[H])O1,1.2336
train_3133,[H]N(/C(C#N)=N/C([H])([H])[H])C([H])([H])C([H])([H])[H],3.0827
train_3134,[H]C1([H])OC([H])([H])[C@@]2([H])[N@H+]3C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],1.8858
train_3135,[H]C(=O)C([H])([H])C([H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],2.2922
train_3136,[H]OC([H])([H])C1=C(C([H])([H])[H])N=C([H])C([H])=N1,0.7941
train_3137,[H]C(=O)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]21[H],3.0731
train_3138,[H]N1C([H])([H])[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]21[H],2.9261
train_3139,[H]OC1=C([H])C(=O)N([H])C([H])=C1O[H],3.6504
train_3140,[H]OC1=C([H])N(C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])[H],1.8488
train_3141,[H]C#C[C@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],1.601
train_3142,[H]C([H])([H])O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]21[H],1.2919
train_3143,[H][N-]C1C(=O)C([H])([H])C([H])([H])C([H])([H])N1[H],5.7919
train_3144,[H]O[C@@]([H])(/C(=N\O)C([H])([H])[N+]([H])([H])C([H])([H])[H])C([H])([H])[H],9.5747
train_3145,[H]C#C[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],1.7356
train_3146,[H]C1=C([H])/C2=N/C([H])=C(/[H])N2C([H])=C1[H],3.2118
train_3147,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],0.1664
train_3148,[H]C1=NC(N([H])C([H])([H])C([H])([H])[H])=NN1C([H])([H])[H],1.8638
train_3149,[H][N-][C@@H]1O[C@]([H])(C([H])([H])[H])C([H])=C([H])C1([H])[H],3.1137
train_3150,[H]C([H])([H])C([H])([H])O[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C2([H])[H],1.8621
train_3151,[H][N-][C@H]1N([H])[C@]2([H])C([H])=C([H])C([H])([H])[C@]12O[H],2.7085
train_3152,[H]OC1=C(N2C([H])([H])C2([H])[H])ON=N1,3.8597
train_3153,[H]C#CC1(C#C[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.2663
train_3154,[H][N-]C1N([H])[C@]([H])(C([H])([H])O[H])[C@]2([H])O[C@]12[H],3.824
train_3155,[H]C(=O)[C@@]1([H])[N@H+]2C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.2076
train_3156,[H]C1=C([H])C([H])=C([H])C(N(=O)=O)=N1,5.5182
train_3157,[H]OC([H])([H])[C@@]([H])(O[H])C(F)(F)F,1.186
train_3158,[H]C1=NN(C([H])([H])[H])N=C1N(C([H])([H])[H])C([H])([H])[H],1.0529
train_3159,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C(=O)C1([H])[H],3.6029
train_3160,[H]C1([H])[NH+]([C@@]23C([H])([H])OC([H])([H])[C@]2([H])C3([H])[H])C1([H])[H],2.1852
train_3161,[H]C1=NC([H])=C(F)N=C1OC([H])([H])[H],1.702
train_3162,[H][N-][C+]([H])OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],3.3596
train_3163,[H]N1C(=O)[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],3.3945
train_3164,[H]C#C[C@]1([H])C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],0.6374
train_3165,[H]N1C([H])([H])C(=O)[C@]2([H])N([H])[C@]2([H])C1([H])[H],3.3414
train_3166,[H]C([H])([H])C([H])([H])O[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],1.1032
train_3167,[H]OC([H])([H])C1=C([H])[C@@]2(N([H])C2([H])[H])C([H])([H])C1([H])[H],2.5284
train_3168,[H]C([H])([H])O[C@]1([H])C2(C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],1.0288
train_3169,[H]O[C@@]1([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])[C@]31[H],1.769
train_3170,[H]N([H])C1=C(N([H])[H])N(C([H])([H])[H])N=N1,3.9318
train_3171,[H]C#CC([H])([H])N([H])C(=O)N1C([H])([H])C1([H])[H],2.956
train_3172,[H]C#CC1=C([H])C([H])([H])[C@@]2([H])O[C@]1([H])C2([H])[H],1.7801
train_3173,[H]C(=O)C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.9463
train_3174,[H]C([H])([H])O[C@@]12C([H])([H])[N@H+]3[C@@](C([H])([H])[H])(C1([H])[H])[C@]32[H],1.8451
train_3175,[H]N1[C@]2([H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]12C([H])([H])[H],2.057
train_3176,[H]C(=O)C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],3.7524
train_3177,[H]C(=O)N1[C@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])[C@@]13[H],4.1677
train_3178,[H]C(=O)N1C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],3.6373
train_3179,[H]N([H])C(=O)[C@@]1([H])OC12C([H])([H])OC2([H])[H],4.651
train_3180,[H]O[C@@]([H])(C#N)[C@@]([H])(OC([H])([H])[H])C([H])=O,3.7786
train_3181,[H]C([H])([H])O[C@@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],2.7426
train_3182,[H]N([H])C(C#N)(C#N)C#N,3.4886
train_3183,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.347
train_3184,[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],0.9355
train_3185,[H]C#C[C@@]1(C([H])([H])[H])[C@]2([H])N([H])[C@]2([H])[C@]1([H])C([H])([H])[H],1.4009
train_3186,[H]O[C@@]([H])(C#N)[C@]1(C#N)OC1([H])[H],1.5018
train_3187,[H]C#C[C@]([H])(O[H])C([H])([H])[C@@]1(C([H])([H])[H])N([H])C1([H])[H],4.0436
train_3188,[H]C1=C([H])C([H])([H])C2(C1([H])[H])C([H])([H])C([H])=C([H])C2([H])[H],0.1328
train_3189,[H]C([H])([H])C([H])([H])[C@@]12O[C@@]3([H])[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@]32[H],1.4907
train_3190,[H]C(=O)[C@@]1([C@@]2([H])[N@@H+](C([H])([H])[H])C2([H])[H])OC1([H])[H],2.9712
train_3191,[H]C(=O)C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.8566
train_3192,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])OC1([H])[H],2.8581
train_3193,[H]C(=O)N1N=C([H])C(N([H])[H])=C1N([H])[H],5.4547
train_3194,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]2([H])[C@@]1([H])C3([H])[H],1.3424
train_3195,[H]C(=O)[C@@]1(C#N)N([H])[C@@]2([H])C([H])([H])[C@]21[H],5.0118
train_3196,[H]C#C[C@]1(O[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])=O,3.6516
train_3197,[H]C1=C(C([H])([H])[H])[C@@]2([H])C([H])([H])O[C@@]2([H])[C@@]1([H])C([H])([H])[H],1.7663
train_3198,[H]C([H])([H])OC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.5049
train_3199,[H]O[C@@]1([H])[C@]2([H])O[C@@]1(C#N)[C@@]2([H])N([H])[H],2.6556
train_3200,[H][N-]C1OC([H])([H])[C@@](O[H])(C([H])=O)C1([H])[H],1.426
train_3201,[H]C(=O)[C@@](C#N)(C(=O)C([H])([H])[H])C([H])([H])[H],2.5968
train_3202,[H]C1=NOC([NH2+]C([H])([H])[H])N=C1[H],2.8814
train_3203,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],1.3859
train_3204,[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@H]([NH2+]C([H])([H])[H])OC1([H])[H],2.1896
train_3205,[H]C([H])([H])C([H])([H])[C@]12[C@]([H])(C([H])([H])[H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],1.7875
train_3206,[H]O[C@@]1([H])C([H])([H])[C@]2(OC2([H])[H])[C@@]1([H])C([H])([H])[H],1.9972
train_3207,[H]OC([H])([H])[C@]1([H])C([H])([H])OC([H])([H])[C@]1(O[H])C([H])([H])[H],2.7522
train_3208,[H]C1=NOC(=O)C(N([H])[H])=N1,4.1573
train_3209,[H]O[C@@]1(C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])=C1[H],3.1888
train_3210,[H]C1([H])[NH+]([C@]23C([H])([H])[C@]4([H])C25([H])OC435[H])C1([H])[H],2.9756
train_3211,[H]C([H])([H])C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],0.9882
train_3212,[H]O[C@]12C([H])([H])[N@@H+]3C([H])([H])[C@](C([H])([H])[H])(C1([H])[H])[C@@]32[H],2.3763
train_3213,[H]C#C[C@]12O[C@@]1([H])[C@@]([H])(C([H])=O)C2([H])[H],2.996
train_3214,[H][N-]C1OC([H])([H])O[C@@]1([H])C#N,3.7749
train_3215,[H]C1([H])C([H])([H])C12C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]21[H],0.3718
train_3216,[H]OC1=C(C([H])=O)N=C([H])N1C([H])([H])[H],6.7933
train_3217,[H]C1([H])O[C@@]2([H])[C@@]3([H])[C@]1([H])C(=O)[C@@]23[H],3.3125
train_3218,[H]C([H])([H])[C@@]([H])(C#N)[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],5.3993
train_3219,[H]OC([H])([H])C1=C([H])C([H])=NN1[H],3.7765
train_3220,[H]C([H])([H])C#CC#C[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.1449
train_3221,[H]C1=C([H])[C@@]2(C(=O)N([H])[H])O[C@@]2([H])C1([H])[H],2.5486
train_3222,[H]OC([H])([H])C1=C([H])C(=O)N([H])C([H])=N1,2.9634
train_3223,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])[C@]12[N@H+](C([H])([H])C1([H])[H])C2([H])[H],1.7972
train_3224,[H]N1C(=O)OC([H])([H])C([H])([H])C(=O)C1([H])[H],1.8686
train_3225,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])[H],2.2494
train_3226,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@]2(O[H])[C@]2([H])C([H])([H])[C@]12[H],1.6445
train_3227,[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H],0.0001
train_3228,[H]N1[C@@]2([H])C([H])([H])[C@]3(C([H])([H])C([H])([H])[H])O[C@@]2([H])[C@]13[H],1.622
train_3229,[H]O[C@@]1([H])[C@]2([H])C([H])([H])O[C@@]1([H])[C@@]2([H])OC([H])([H])[H],1.6146
train_3230,[H]N1C(=O)[C@]2([H])C([H])([H])[C@]12C(=O)C([H])([H])[H],2.1124
train_3231,[H]C([H])([H])[NH2+]C1N=NOC(=O)O1,4.0685
train_3232,[H][N-]C1=NC(C([H])([H])[H])=N[CH+](C([H])([H])[H])O1,4.0077
train_3233,[H]C#CC([H])([H])OC1=C([H])ON=C1[H],3.4827
train_3234,[H]O[C@@]1([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12C#N,3.3467
train_3235,[H]C1=C(N([H])[H])OC(C#N)=C1N([H])[H],6.3788
train_3236,[H]C1([H])N2C(=O)C([H])([H])[C@@]3([H])O[C@]1([H])[C@@]23[H],3.6608
train_3237,[H]/N=C(\N([H])C(=O)C(=O)N([H])[H])C([H])([H])[H],2.7459
train_3238,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.2612
train_3239,[H][C+]1[NH2+][C@@]2([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])O1,3.2895
train_3240,[H]O[C@]1([H])[C@]2([H])[C@]3([H])N([H])[C@]3(C([H])([H])[H])[C@@]21C([H])([H])[H],3.7013
train_3241,[H]O[C@]1([H])C([H])([H])[C@]([H])(OC([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.5208
train_3242,[H]OC1=NC(=O)N([H])N=C1O[H],3.6028
train_3243,[H]O[C@@]([H])(C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H],3.7053
train_3244,[H]C(=O)[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C([H])([H])OC([H])([H])[H],2.4802
train_3245,[H]N([H])C1=N[C@@]2([H])C([H])([H])[C@@]2([H])N([H])C1=O,1.8729
train_3246,[H]OC([H])([H])C1=C(N([H])[H])C([H])([H])OC1=O,5.8072
train_3247,[H]OC([H])([H])C1(C#CC([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.7942
train_3248,[H]C(=O)O[C@@]1([H])C([H])([H])[C@@]1([H])[NH+]1C([H])([H])C1([H])[H],2.7774
train_3249,[H]C1=C(OC([H])([H])[H])N([H])N=C1OC([H])([H])[H],3.0754
train_3250,[H]O[C@]1([H])C(=O)[C@]2([H])O[C@]2([H])[C@]1([H])C([H])([H])[H],2.941
train_3251,[H][N-]C1=[N+]([H])C(=O)C(C([H])([H])[H])=NO1,1.0189
train_3252,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],1.2868
train_3253,[H]C#C[C@@]1([H])OC([H])([H])[C@@]1([H])C1([H])C([H])([H])C1([H])[H],2.0038
train_3254,[H]C(=O)[C@@]1(C([H])([H])[H])C(=O)[C@]2([H])N([H])[C@]12[H],2.5831
train_3255,[H]C#CC([H])([H])C([H])([H])[C@@]1(C([H])([H])O[H])OC1([H])[H],1.3313
train_3256,[H]O[C@]1([H])C([H])([H])[N@H+](C([H])([H])[H])C([H])([H])[C@@]1([H])C#N,4.6556
train_3257,[H]C1=C(N([H])C([H])([H])[H])C(C([H])([H])[H])=NN1C([H])([H])[H],2.1764
train_3258,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],1.2864
train_3259,[H]N1C(=O)C([H])([H])[C@]1([H])C(=O)C([H])([H])[H],4.5827
train_3260,[H]C([H])([H])OC(=O)[C@]1([H])[N@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.1208
train_3261,[H][N-]C1=C(O)C([H])=C([H])N1C([H])=O,1.2794
train_3262,[H]C([H])([H])[C@@]12[C@]3([H])C(=O)[C@@]4([H])[N@@H+]3[C@]1([H])[C@]42[H],3.4247
train_3263,[H]O[C@@]1([H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])N([H])[C@@]12[H],3.7969
train_3264,[H][N-]C1O[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H],3.244
train_3265,[H]C([H])([H])C([H])([H])[NH+]1[C@]2([H])[C@]3([H])[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[H],1.1202
train_3266,[H]N([H])/C(=N\C([H])([H])[H])C(=O)N(C([H])([H])[H])C([H])([H])[H],1.1371
train_3267,[H]O[C@]12C([H])([H])[N@@H+]3[C@]([H])([C@@]1([H])O[H])[C@@]32C([H])([H])[H],1.6532
train_3268,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])C([H])([H])[C@]21[H],1.9828
train_3269,[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1=O,4.1959
train_3270,[H]/C1=C(\[H])[C@@]2([H])O[C@@]3([H])[C@@]([H])([C@@]1([H])C([H])([H])[H])[C@]32[H],1.705
train_3271,[H][N-][C+]([H])OC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])=O,1.1134
train_3272,[H]C([H])([H])[NH2+]C1O[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H],2.1932
train_3273,[H]OC1=NOC(NC([H])([H])[H])=[N+]1[H],2.9364
train_3274,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],1.7027
train_3275,[H]C(=O)OC1=C([H])C(N([H])[H])=C([H])O1,4.4944
train_3276,[H]N([H])C1[NH2+][C@]([H])(C#N)C([H])([H])O1,4.4908
train_3277,[H]C([H])([H])C1([C@]23[N@H+](C([H])([H])C2([H])[H])C3([H])[H])C([H])([H])C1([H])[H],1.518
train_3278,[H]C#CC([H])([H])N(/C(=N/[H])C([H])=O)C([H])([H])[H],3.3459
train_3279,[H]OC([H])([H])[C@]1([H])C(=O)[C@]2([H])O[C@]12C([H])([H])[H],3.5778
train_3280,[H]N1[C@@]2(C([H])([H])[H])C([H])([H])[C@@]([H])([C@]3([H])OC3([H])[H])[C@@]12[H],2.9073
train_3281,[H]C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.7346
train_3282,[H]N([H])[C@@]1([H])[C@@]([H])(C#N)[C@@]1(C#N)N([H])[H],3.8963
train_3283,[H]C(=O)[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.7947
train_3284,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C1([H])[H],2.8297
train_3285,[H]C(=O)[C@]1([H])C([H])=C([H])[C@]2(N([H])C2([H])[H])C1([H])[H],2.1463
train_3286,[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])[C@]12[H],1.7699
train_3287,[H]C([H])([H])[C@@]12C([H])([H])[C@@]3([H])[C@]([H])(C#N)[C@]1([H])[C@@]23[H],4.4581
train_3288,[H][N-]C1N([H])C(=O)[C@]([H])(C([H])=O)C1([H])[H],2.0712
train_3289,[H]OC([H])([H])C1=C(C([H])([H])[H])N=C(N([H])[H])O1,2.1364
train_3290,[H]O[C@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.6259
train_3291,[H]N(C1=NOC(OC([H])([H])[H])=N1)C([H])([H])[H],0.7238
train_3292,[H]C1=C([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C1=O,3.4442
train_3293,[H]C1=C([H])N(C([H])([H])[H])C(=O)C([H])=C1C([H])([H])[H],3.9444
train_3294,[H]C1=C(C([H])([H])[H])[C@@]([H])(C#CC([H])([H])[H])OC1([H])[H],1.8087
train_3295,[H]C1=NN(C([H])([H])[H])C(=O)C([H])=C1[H],2.6668
train_3296,[H]C(=O)C([H])([H])C1=C([H])N([H])C([H])=C1C([H])([H])[H],4.2608
train_3297,[H]O[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],1.2066
train_3298,[H]C([H])(C#N)[N@@H+]1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],4.5206
train_3299,[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.5686
train_3300,[H]O[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@@]3([H])N([H])[C@@]3([H])[C@]21[H],2.9834
train_3301,[H]C1([H])[C@]2([H])[N@@H+]3[C@@]1([H])[C@@]1([H])OC([H])([H])[C@@]31C2([H])[H],2.6316
train_3302,[H]C([H])([H])C([H])([H])C([H])([H])C(=O)N1C([H])([H])[C@@]1([H])C([H])([H])[H],3.0052
train_3303,[H]OC([H])([H])[C@](C#N)(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],3.5405
train_3304,[H]OC1=C([H])C(N([H])[H])=C([H])N=N1,4.3668
train_3305,[H]OC([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])[H],1.3281
train_3306,[H]N(C([H])([H])C#N)C1(C([H])([H])[H])C([H])([H])OC1([H])[H],3.0956
train_3307,[H]/C1=C(\[H])C([H])([H])C([H])([H])OC([H])([H])OC1=O,3.8805
train_3308,[H]C1=C([H])[C@]2(C#N)[N@@H+](C2([H])[H])[C@@]1([H])C([H])([H])[H],5.0887
train_3309,[H]C([H])([H])[NH2+]C1O[C@@]([H])(C#N)OC1([H])[H],2.5875
train_3310,[H]C1([H])[NH2+][C@H]2[N@H+]3[C@@]4([H])[C@@]([H])(C1([H])[H])[C@]2([H])[C@@]34[H],3.8138
train_3311,[H]O[C@]12C([H])([H])[C@]3([H])[C@@]1([H])C([H])=C([H])[C@@]32[H],1.3924
train_3312,[H]O[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H],2.1952
train_3313,[H]O[C@@]1([H])C([H])=C([H])C(=O)N(C([H])([H])[H])C1([H])[H],2.4773
train_3314,[H]C1=C([H])[C@@]2([H])[N@@H+]3[C@@]2([H])C([H])([H])[C@]13C([H])([H])C([H])([H])[H],1.5404
train_3315,[H]C1([H])OC([H])([H])C([H])([H])C2(OC2([H])[H])C1([H])[H],1.5372
train_3316,[H][N-][C+]([H])OC([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],3.5271
train_3317,[H]C#CC#CC(=O)[C@]([H])(O[H])C([H])([H])[H],3.6691
train_3318,[H]C1([H])[C@@]2([H])C([H])([H])[C@@]3([H])OC([H])([H])[C@]([H])(C3([H])[H])[C@@]12[H],1.5866
train_3319,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1(C([H])=O)O[C@]12[H],3.7477
train_3320,[H]C(=O)N1C([H])([H])C(C([H])([H])[H])=C([H])[C@]1([H])C([H])([H])[H],4.1372
train_3321,[H]C(=O)[C@@]1([H])O[C@@]2([H])C(=O)[C@]1([H])C2([H])[H],3.3262
train_3322,[H][N-]C1=C(F)C([H])=C([H])[C+]([H])O1,3.8306
train_3323,[H]C1=C(C#N)[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],4.615
train_3324,[H]N1C([H])([H])[C@@]12C(=O)C(=O)OC2([H])[H],6.0551
train_3325,[H]N1[C@]2(C([H])([H])OC([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H],1.5877
train_3326,[H]C(=O)[C@@]1(C#N)[C@@]2([H])C([H])([H])O[C@]21[H],5.4363
train_3327,[H]OC([H])([H])C1(OC2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],2.0263
train_3328,[H]N([H])[C@H]1[NH2+]C([H])([H])[C@]2(C([H])([H])[H])O[C@]12[H],1.9449
train_3329,[H]C1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H],0.1005
train_3330,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]12C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])[H],1.8296
train_3331,[H]N([H])[C@@]1(C#N)[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])[H],4.9257
train_3332,[H]N1N=C2C(=N1)C([H])([H])OC2([H])[H],0.9806
train_3333,[H]C([H])([H])[C@]1([H])[C@@]2([H])C(=O)[C@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[H],3.0158
train_3334,[H]C#C[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])O[C@]12C([H])([H])[H],1.4832
train_3335,[H]C([H])([H])C#CC([H])([H])C([H])([H])C#CC#N,5.6856
train_3336,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])ON=C1[H],4.4273
train_3337,[H]OC([H])([H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],3.9622
train_3338,[H]C(=O)[C@@]1([H])C([H])([H])C1(C#N)C#N,3.8447
train_3339,[H]C(=O)N([H])[C@]1([H])C([H])([H])[N@@H+]2C([H])([H])[C@]2([H])C1([H])[H],4.0143
train_3340,[H]C([H])([H])N1C(=O)[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.7097
train_3341,[H]OC([H])([H])[C@@]1(O[H])[C@]([H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],3.3075
train_3342,[H][N-][C+]([H])OC1=NN(C([H])([H])[H])N=N1,3.0437
train_3343,[H]O/N=C(\C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],3.6702
train_3344,[H]C#C[C@@]1([H])C([H])([H])OC12C([H])([H])C2([H])[H],1.1651
train_3345,[H]O[C@]1([H])C([H])([H])[C@@]12C([H])([H])O[C@@]([H])(C([H])([H])[H])C2([H])[H],2.4547
train_3346,[H]O[C@]1(C#N)C([H])([H])[C@@]1(OC([H])([H])[H])C([H])([H])[H],4.1914
train_3347,[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.4487
train_3348,[H][C+]1[NH2+][C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]3([H])[C@]2([H])O1,1.7871
train_3349,[H]C1=C([H])[C@@]2([H])OC([H])([H])C([H])([H])[C@@]2([H])C1=O,1.8351
train_3350,[H]O[C@@]1([H])[C@@]2([H])C([H])=C([H])[C@]3([H])[C@@]2([H])[C@]13O[H],1.5777
train_3351,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])[H],2.8171
train_3352,[H]C#C[C@@]([H])(O[H])C([H])([H])C([H])([H])O[C+]([H])[N-][H],2.5582
train_3353,[H]C(=O)N([H])C1=C(N([H])[H])N([H])C([H])=N1,2.4824
train_3354,[H]OC1=NC([C@]([H])(O[H])C([H])([H])[H])=C([H])N1[H],3.3922
train_3355,[H]O/N=C(\C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],1.9621
train_3356,[H]C1=NN([H])C(OC([H])([H])C#N)=C1[H],3.5889
train_3357,[H]C([H])([H])C#CC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],4.4938
train_3358,[H]O[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@@]1([H])C#N,5.0507
train_3359,[H]C([H])([H])[C@]1([H])O[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,3.5778
train_3360,[H]OC([H])([H])C1=NOC([H])=C1C([H])([H])C([H])([H])[H],1.9692
train_3361,[H]C([H])([H])C(OC1([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0589
train_3362,[H]C(=O)[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],2.5252
train_3363,[H][N-][C@@H]1OC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])=O,3.6378
train_3364,[H]O[C@]12C([H])([H])[C@](O[H])(C1([H])[H])[C@]1([H])C([H])([H])[C@]21[H],1.8926
train_3365,[H]/N=C(\C(=O)[C@]([H])(O[H])C([H])([H])[H])N([H])C([H])([H])[H],1.5002
train_3366,[H]O[C@@]1([H])C([H])([H])OC12C([H])([H])C2([H])[H],2.3565
train_3367,[H]C(=O)C([H])(C([H])=O)C([H])([H])C1([H])C([H])([H])C1([H])[H],2.049
train_3368,[H]OC1(C([H])([H])OC([H])=O)C([H])([H])C([H])([H])C1([H])[H],3.3837
train_3369,[H]C([H])([H])[C@@]1([H])[N@H+]2C([H])([H])[C@]1(C#N)C2([H])[H],2.4155
train_3370,[H]OC1=C([H])C(=O)C(N([H])[H])=NN1[H],5.1072
train_3371,[H][N-]C1=[N+]([H])C(N([H])C([H])([H])[H])=C(O[H])O1,3.6188
train_3372,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C#N)[C@@]2([H])C1([H])[H],4.1195
train_3373,[H]O[C@]1([H])[C@]2(C([H])([H])[H])O[C@]2([H])[C@]1([H])C([H])([H])[H],1.9305
train_3374,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])OC1([H])[H],2.5705
train_3375,[H]C1([H])OC([H])([H])C([H])([H])[C@@]2([H])[N@@H+](C1([H])[H])[C@@]2([H])C([H])([H])[H],1.1857
train_3376,[H]C1([H])OC([H])([H])C([H])([H])C(=O)C1([H])[H],1.6996
train_3377,[H]OC([H])([H])C#C[C@]1([H])O[C@]1([H])C([H])([H])[H],2.4065
train_3378,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@]21[H],1.7615
train_3379,[H]C([H])([H])C([H])([H])[N@@H+]1[C@]2([H])[C@]([H])(C([H])([H])[H])OC([H])([H])[C@]12[H],0.6399
train_3380,[H]O[C@]1(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],1.3315
train_3381,[H]C1=C(C([H])([H])[H])N([H])C([H])=C1C(=O)N([H])[H],5.2621
train_3382,[H][N-]C1O[C@@]2([H])[C@@]3(C([H])([H])[H])[C@]1([H])O[C@@]23[H],3.8055
train_3383,[H]O[C@@]12C([H])([H])[C@H]3[C-]([H])C([H])([H])[C@]1([H])[C@]32[H],1.7355
train_3384,[H]C1([H])OC(=O)N2C([H])([H])[C@@]2([H])C1=O,2.6354
train_3385,[H]C(=O)C([H])([H])[C@]1([H])[C@]2([H])C([H])=C([H])C([H])([H])[C@]12[H],3.0632
train_3386,[H]C1=C([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])O1,0.8701
train_3387,[H]N1C(=O)OC([NH2+]C([H])([H])[H])C1([H])[H],3.1689
train_3388,[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.8899
train_3389,[H]O[C@]([H])(C#CC([H])([H])[H])[C@]1([H])OC([H])([H])C1([H])[H],1.4082
train_3390,[H][N-]C1=C(O[H])C([H])=[N+]([H])C(N([H])[H])=C1[H],6.1207
train_3391,[H]C#C[C@]([H])(O[H])[C@@]1([H])[N@@H+](C([H])([H])[H])C1([H])[H],1.1509
train_3392,[H]C#CC(=O)N1N=NC([H])=N1,1.5701
train_3393,[H]N1C(=O)[C@]2([H])C([H])([H])[C@]12C([H])([H])OC([H])([H])[H],4.3299
train_3394,[H]C1=C(N([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])=NN1[H],2.4029
train_3395,[H]C1=C([H])N2C(=N1)N1C([H])([H])C2([H])C1([H])[H],4.8556
train_3396,[H]OC1(C2([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)C1([H])[H],1.8447
train_3397,[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.0764
train_3398,[H]C1([H])[C@]2([H])O[C@]([H])(C#N)[C@@]1([H])C2([H])[H],4.5637
train_3399,[H]C(=O)N1C([H])([H])[C@@]1(C(=O)C([H])([H])[H])C([H])([H])[H],1.0002
train_3400,[H]C#CC1=C([H])C(=O)N([H])C([H])=C1[H],3.9501
train_3401,[H]C#C[C@]1([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],1.6623
train_3402,[H]OC([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@]2([H])O[H],1.2796
train_3403,[H]O[C@@]([H])(C([H])=O)C(=O)OC([H])([H])[H],3.6343
train_3404,[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.924
train_3405,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[N@@H+]3C([H])([H])[C@]3([H])[C@]12[H],2.0267
train_3406,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],2.4382
train_3407,[H]C#C[C@]12[N@@H+]3[C@@]4([H])[C@]([H])(O[C@]41[H])[C@@]32[H],0.5827
train_3408,[H]N1C([H])([H])[C@]1([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,2.5433
train_3409,[H]C(=O)N([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@@]12[H],2.5843
train_3410,[H][N-][C+]([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],4.0558
train_3411,[H]C1([H])C([H])([H])[C@]2([H])O[C@]3([H])[C@@]1([H])C(=O)[C@]23[H],1.5769
train_3412,[H]C#CC#CC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.1532
train_3413,[H]C1=C(C([H])([H])[H])ON=C1C(=O)N([H])[H],1.8545
train_3414,[H]N1[C@@]2(C#N)C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],5.3602
train_3415,[H]C1=NC([H])([H])C([NH2+]C([H])([H])C#N)N1[H],1.6855
train_3416,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])[H],1.019
train_3417,[H]C#CC(=O)OC1([H])C([H])([H])C1([H])[H],1.9176
train_3418,[H]O[C@@]1([H])[C@@]2([H])[N@H+]3C(C([H])([H])[H])(C([H])([H])[H])C3([H])[C@]21[H],1.2465
train_3419,[H]OC1=NC([H])=C(OC([H])([H])[H])N1[H],2.4017
train_3420,[H]O[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]2([H])O[C@@]12[H],1.4602
train_3421,[H]O[C@@]1([C@]2([H])OC2([H])[H])C([H])([H])[C@@]1([H])C([H])=O,5.0365
train_3422,[H][N-]C1N=NN([H])[C+]([H])[NH2+]1,4.8366
train_3423,[H]C(=O)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.6266
train_3424,[H]C1=C([H])N([H])C([C@]2([H])OC2([H])[H])=C1C([H])([H])[H],1.0396
train_3425,[H]C1=NN(C([H])([H])[H])C(N([H])C([H])([H])[H])=C1N([H])[H],2.907
train_3426,[H]C#CC([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],2.7847
train_3427,[H]C1=C([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C1=O,3.7242
train_3428,[H]C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],0.2951
train_3429,[H]N1C(=O)N([H])[C@]2([H])[C@@]3([H])N([H])[C@]2([H])[C@@]13[H],2.9487
train_3430,[H]N(C(=O)C([H])([H])C#CC#N)C([H])([H])[H],1.916
train_3431,[H]C#C[C@@]1([H])C([H])([H])[N@H+]2[C@@]([H])(C#N)[C@]21[H],3.2242
train_3432,[H]O[C@]1([H])C([H])([H])O[C@]1([H])[C@@]1([H])[N@@H+](C([H])([H])[H])C1([H])[H],3.2607
train_3433,[H]C#CC1=C([H])C([H])([H])C(NO[H])C1([H])[H],0.4221
train_3434,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C#N,4.4216
train_3435,[H]OC([H])([H])[C@]1([H])C([H])([H])O[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.3278
train_3436,[H]N([H])[C@@]1(C#N)C([H])([H])C([H])([H])[C@]12OC2([H])[H],4.224
train_3437,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],4.0715
train_3438,[H]O[C@@]1([H])[C@@]2([H])C(=O)C([H])([H])[C@@]2([H])[C@@]1([H])O[H],3.1385
train_3439,[H]C(=O)N1C([H])([H])C234OC2([H])(C3([H])[H])[C@@]14[H],4.8899
train_3440,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])C([H])([H])[H])O[C@]2([H])C1([H])[H],2.8249
train_3441,[H]N1[C@@]2([H])[C@]3([H])[N@H+]4[C@]3([H])[C@@]3([H])[C@]([H])([C@@]43[H])[C@@]12[H],1.7298
train_3442,[H]C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.0344
train_3443,[H]C(=O)C1=C([H])C([H])([H])OC(=O)C1([H])[H],4.8018
train_3444,[H]C#C[C@@]1([H])[NH2+]C(C([H])([H])O[H])OC1([H])[H],2.9379
train_3445,[H]C1([H])C([H])([H])[C@]2([H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.4511
train_3446,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])=C([H])[C@]12[H],1.124
train_3447,[H]N1C(=O)N([H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[H],3.9028
train_3448,[H][N-][C@@H]1O[C@@]([H])([C@]2([H])OC2([H])[H])[C@]1([H])N([H])[H],2.333
train_3449,[H]C([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],0.0382
train_3450,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C1([H])[H],4.5567
train_3451,[H]N1[C@]2([H])C([H])([H])O[C@]([H])(C(=O)C([H])([H])[H])[C@]12[H],5.2718
train_3452,[H]O[C@]1([H])C(=O)[C@]2([H])OC([H])([H])C2=C1[H],2.7436
train_3453,[H]C(=O)[C@]1([H])[N@H+](C([H])([H])[H])[C@]1([H])C#N,4.3356
train_3454,[H]O[C@]1([H])[C@@]2([H])C(=O)[C@@]3([H])[C@]1([H])[C@@]23C([H])([H])[H],2.587
train_3455,[H]C([H])([H])C(=O)C([H])([H])[C@]1([H])OC(=O)C1([H])[H],3.0454
train_3456,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12N([H])C2([H])[H],1.5509
train_3457,[H]C(=O)C(=O)[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.1786
train_3458,[H]C1([H])[N@@H+]2C([H])([H])[C@]2([C@]2([H])OC2([H])[H])C1([H])[H],2.0569
train_3459,[H]C(=O)C([H])([H])N([H])C1=C([H])C([H])=C([H])N1[H],2.2074
train_3460,[H]C1=N[C@@]([H])([C@]2([H])OC2([H])[H])C([H])([H])C([H])([H])O1,2.4843
train_3461,[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.0773
train_3462,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])N1[H],4.8492
train_3463,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.5369
train_3464,[H]C1([H])C([H])([H])[C@]23C([H])([H])[C@]([H])([C@@]4([H])C([H])([H])[C@]42[H])[C@@]13[H],0.1382
train_3465,[H]C([H])([H])O[C@@]12C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])C2([H])[H],1.1952
train_3466,[H][N-]C1O[C@]([H])(C([H])([H])C([H])=O)[C@]1([H])C([H])([H])[H],1.481
train_3467,[H]N1[C@]2([H])[C@@]3([H])O[C@@]([H])([C@]12[H])[C@]3([H])C([H])([H])C([H])([H])[H],1.4201
train_3468,[H]C1=C2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C1=O,4.27
train_3469,[H]C1=C([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C1=O,3.6908
train_3470,[H]C([H])([H])C#CC1=NC([H])([H])C(=O)O1,3.3384
train_3471,[H]C([H])([H])C([H])([H])[C@]12[N@H+](C([H])([H])[C@]13OC3([H])[H])C2([H])[H],2.2364
train_3472,[H]C(=O)[C@@]1([H])[C@@]2([H])C([H])([H])C([H])=C([H])C([H])([H])[C@@]12[H],3.5746
train_3473,[H]C1([H])C([H])([H])C1([H])C([H])([H])C123OC1([H])(C2([H])[H])C3([H])[H],1.6962
train_3474,[H]OC1(C([H])([H])C2(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],1.389
train_3475,[H]N(C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H],0.9469
train_3476,[H]C1=NC([H])([H])C2=C(ON=N2)O1,2.7266
train_3477,[H]O[C@@]12[C@@]3([H])N([H])[C@]1([H])C([H])([H])[C@]32C#N,4.7178
train_3478,[H]C1([H])O[C@]23C(=O)O[C@@]2(C1([H])[H])C3([H])[H],4.2421
train_3479,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])OC([H])([H])[C@@]1([H])O2,0.7645
train_3480,[H]O[C@@]1(C([H])([H])[H])[C@]2(C([H])([H])[H])OC([H])([H])[C@]12C([H])([H])[H],0.818
train_3481,[H]C1=NN([H])N=C1C([H])([H])C(=O)C([H])([H])[H],2.7522
train_3482,[H][C-]1C(C([H])([H])[H])=C(NC([H])([H])[H])O[C@@]1([H])C([H])([H])[H],2.5418
train_3483,[H]C([H])(C#N)C1=NC([H])([H])C([H])([H])C([H])([H])O1,5.8758
train_3484,[H]/N=C(\[H])N1C(=O)[C@@]([H])(C([H])([H])O[H])C1([H])[H],5.2879
train_3485,[H]N1C(=O)ON=C1[C@]1([H])N([H])C1([H])[H],4.5067
train_3486,[H]C#C[C@@]1([H])C([H])([H])[C@]12C([H])([H])OC([H])([H])C2([H])[H],0.9773
train_3487,[H]C(=O)C([H])([H])C1=C([H])N=C(C([H])([H])[H])O1,2.3878
train_3488,[H]C1([H])C([H])([H])[C@@]2([H])O[C@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],1.4228
train_3489,[H]O[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]1([H])N([H])C([H])=O,3.6147
train_3490,[H][N-][C@H]1O[C@]23C([H])([H])[C@]([H])([C@]2([H])C([H])([H])[H])[C@@]13[H],2.7674
train_3491,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],1.7293
train_3492,[H]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.076
train_3493,[H][N-]C1O[C@@]2([H])[C@@]3([H])N([H])[C@@]3([H])C([H])([H])[C@@]12[H],4.1514
train_3494,[H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])C([H])([H])[H],1.8648
train_3495,[H]C1=NOC(C([H])([H])N([H])[H])=NC1=O,1.8999
train_3496,[H]N([H])C(=O)C1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],5.1129
train_3497,[H]C1=C(N([H])C([H])([H])[H])C(=O)N([H])C1=O,3.9452
train_3498,[H]C#CC(=O)N(/C([H])=N/[H])C([H])([H])C([H])([H])[H],2.1403
train_3499,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],1.4145
train_3500,[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],1.3531
train_3501,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])[C@@]1([H])[N@H+]1C([H])([H])[C@]3([H])[C@]12[H],1.4603
train_3502,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])[H])[C@]1([H])C([H])([H])O[C@@]12[H],1.7816
train_3503,[H]C1=NOC([C@]2([H])OC2([H])[H])=N1,2.2238
train_3504,[H]C#CC([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])=O,2.4506
train_3505,[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C1([H])[H],1.3258
train_3506,[H]C1([H])C(=O)C([H])([H])[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H],1.9784
train_3507,[H]N([H])C(=O)C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],3.1533
train_3508,[H]C#CC([H])(C#C[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.4598
train_3509,[H]ONC1=C(C([H])([H])[H])[C-]([H])C([H])([H])C1=O,2.6931
train_3510,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],1.2361
train_3511,[H][N-]C1=C([H])C(C([H])([H])O[H])=[N+]([H])N=C1[H],3.0737
train_3512,[H]C([H])([H])C(=O)OC([H])([H])C(=O)C#N,3.9139
train_3513,[H]C1([H])C(=O)[C@@]2([H])C([H])([H])O[C@]1([H])C([H])([H])C2([H])[H],2.3194
train_3514,[H]C([H])([H])[C@@]12O[C@]1(C([H])([H])[H])C([H])([H])O[C@]2([H])C([H])([H])[H],2.371
train_3515,[H]O[C@@]1([H])[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]21[H],1.3335
train_3516,[H]C([H])([H])[C@]12O[C@]([H])(C1([H])[H])[C@@]1([H])O[C@@]21[H],3.0281
train_3517,[H]C#C[C@]([H])(O[H])C1=NOC([H])=C1[H],1.8213
train_3518,[H]C1([H])[C@]2([H])C(=O)[C@]3([H])O[C@@]1([H])[C@]23[H],3.462
train_3519,[H]O[C@]1([H])C([H])([H])O[C@]1([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],1.6041
train_3520,[H]C1=C(C([H])([H])[H])[C@@]2([H])O[C@]1([H])[C@]2([H])OC([H])([H])[H],2.6364
train_3521,[H]O[C@@]1([H])C([H])=C([H])C(=O)[C@@]2([H])C([H])([H])[C@]21[H],3.4079
train_3522,[H]C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])[N@H+]3C([H])([H])[C@@]3([H])[C@]1([H])C2([H])[H],1.5536
train_3523,[H][N-]C1N([H])C([N-][H])[C@@]([H])(C([H])([H])[H])OC1([H])[H],1.623
train_3524,[H]N1[C@]2(C([H])([H])[H])C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],2.8332
train_3525,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]([H])(C2([H])[H])[C@@]1([H])O[H],3.7451
train_3526,[H]C(=O)C1(C([H])=O)C(=O)C([H])([H])C1([H])[H],3.5235
train_3527,[H]N1C(=O)O[C@@]([H])(OC([H])([H])[H])C1([H])[H],4.2172
train_3528,[H]C#CC1=C([H])[C@@]2([H])C([H])([H])O[C@]1([H])C2([H])[H],1.683
train_3529,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12C([H])([H])[H],2.3024
train_3530,[H]C1=C(C([H])([H])[H])C(N([H])[H])=NN([H])C1=O,4.8186
train_3531,[H]C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.6665
train_3532,[H]ON[C@@H]1[C@]2(C([H])([H])[H])N([H])[C@@]1([H])[C@@]2([H])O[H],1.4792
train_3533,[H]C([H])([H])[C@@]12O[C@@]3([H])[C@@]([H])([C@]14OC4([H])[H])[C@@]23[H],0.8436
train_3534,[H]C(=O)N(C1=C([H])C([H])=C([H])O1)C([H])([H])[H],3.2934
train_3535,[H]N(/C(C#N)=N/C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],3.0479
train_3536,[H]OC([H])([H])C([H])([H])[C@@]12O[C@]1([H])C([H])([H])C([H])([H])C2([H])[H],1.3273
train_3537,[H]N1C([H])([H])[C@]1([H])C#CC([H])([H])OC([H])([H])[H],1.7988
train_3538,[H]C1([H])O[C@@]2(C1([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]12C([H])([H])[H],1.3216
train_3539,[H]C1=C([H])[C@]2([H])O[C@]([H])(OC([H])([H])[H])[C@@]1([H])C2([H])[H],0.7931
train_3540,[H]O[C@]1([H])C([H])([H])[C@](C#N)(OC([H])([H])[H])C1([H])[H],2.5711
train_3541,[H]C1([H])O[C@@]2([H])C([H])([H])[C@]1([H])[C@@]1([H])OC([H])([H])[C@@]21[H],2.131
train_3542,[H]C1=C(C(=O)N([H])[H])[C@]2([H])O[C@@]1([H])C2([H])[H],2.7229
train_3543,[H]O[C@@]1([H])C([H])=C([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],2.0388
train_3544,[H]C1=C(C([H])([H])[H])C2(OC1=O)C([H])([H])C2([H])[H],5.3923
train_3545,[H]C([H])([H])C([H])([H])C(=O)C(=O)N1C([H])([H])C1([H])[H],1.2655
train_3546,[H]C#C[C@@]12C(=O)N3[C@@]([H])(C1([H])[H])[C@]32[H],4.0254
train_3547,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(C([H])=O)N([H])C1([H])[H],2.3719
train_3548,[H][C+]([NH2+]C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],2.9474
train_3549,[H]O[C@@]12C(=O)[C@]3([H])N([H])[C@]3([H])[C@]1([H])C2([H])[H],3.3762
train_3550,[H][C+]([NH2+]C([H])([H])[H])OC([H])(C([H])([H])[H])C([H])([H])[H],2.9358
train_3551,[H]N1C([H])([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.4391
train_3552,[H]C#CC1=C([H])N([H])C(=O)C1=O,5.3879
train_3553,[H]C1([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],0.1051
train_3554,[H][N-]C1=C(O)C([H])=C(C#N)N1[H],0.7318
train_3555,[H]C1([H])C([H])([H])[C@]23C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])C3([H])[H],0.0704
train_3556,[H]N([H])C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C#N,6.863
train_3557,[H]C(=O)N([H])[C@]([H])(C([H])([H])[H])C(F)(F)F,3.2853
train_3558,[H]C1=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])OC1([H])[H],0.667
train_3559,[H]N1C([H])([H])[C@]1([H])C(=O)C([H])([H])C(=O)C([H])([H])[H],2.4925
train_3560,[H]C([H])([H])OC([H])([H])C1([H])OC([H])([H])C([H])([H])O1,1.4451
train_3561,[H]O[C@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],3.2066
train_3562,[H]O[C@]12[C@H]([NH2+]C([H])([H])[H])N([H])[C@@]1([H])C([H])([H])C2([H])[H],2.5921
train_3563,[H]C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],1.8331
train_3564,[H][N-]C1OC(=O)ON=C1[H],2.6095
train_3565,[H]C#C[C@]1([H])[NH2+][C+]([H])O[C@]1([H])C([H])([H])O[H],0.359
train_3566,[H]C(=O)N1C(=O)C([H])([H])C([H])([H])C1([H])[H],6.0316
train_3567,[H]C1=C(N([H])[H])OC(N([H])C([H])([H])[H])=C1C([H])([H])[H],1.607
train_3568,[H][N-]C1OC([H])([H])[C@]1([H])[C@]([H])(C#N)O[H],4.3503
train_3569,[H]OC1=NN([H])C(N([H])C([H])([H])[H])=N1,4.7579
train_3570,[H]C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],0.1845
train_3571,[H][N-]C1=N[C+]([H])OC(=O)N=C1[H],2.8657
train_3572,[H]C1=C(C([H])([H])[H])C([H])=C(C([H])([H])[H])C(=O)O1,4.4475
train_3573,[H]C(=O)C([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.84
train_3574,[H]O[C@@]12C([H])([H])N(C([H])=O)C([H])([H])[C@]1([H])C2([H])[H],3.9548
train_3575,[H]OC([H])([H])C1=C([H])C(OC([H])([H])[H])=NN1[H],2.977
train_3576,[H]C(=O)N1[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],4.0679
train_3577,[H]C1([H])[N@@H+]2[C@@]1([H])[C@]1([H])C(=O)C([H])([H])[C@]21C([H])([H])[H],1.4895
train_3578,[H]OC(C#CC([H])([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.4151
train_3579,[H]C1([H])O[C@](C([H])([H])[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1=O,1.0618
train_3580,[H]C1([H])[N@H+]2C([H])([H])[C@@]2([H])[C@@]2(C([H])([H])[H])O[C@@]12[H],1.3365
train_3581,[H]C([H])([H])C#C[C@@]12C(=O)C([H])([H])[N@@H+]1C2([H])[H],2.0579
train_3582,[H]C1=C(F)C([H])=C(N([H])[H])C(=O)O1,3.0154
train_3583,[H]O[C@@]1([H])C([H])([H])[C@]2([H])N(C([H])=O)[C@]2([H])C1([H])[H],2.2628
train_3584,[H]ONC1=C([H])[C+]([H])[N@@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],2.4949
train_3585,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],0.2689
train_3586,[H]/N=C(/N(C([H])=O)C([H])([H])[H])C([H])([H])O[H],4.0193
train_3587,[H]C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],2.415
train_3588,[H]C#CC([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])O[H],1.5895
train_3589,[H]N1[C@@]2([H])C([H])([H])C([H])([H])[NH2+][C@@H]3OC([H])([H])[C@]312,2.7875
train_3590,[H]O[C@]1([H])C2=C([H])C([H])=NN2/C([H])=C\1[H],1.1533
train_3591,[H]O[C@@]1([H])C(C([H])([H])[H])=C([H])C([H])([H])C([H])([H])[C@@]1([H])O[H],2.5787
train_3592,[H][C+]1[NH2+]C([H])([H])C([H])([H])[N@H+]1[C@]([H])(C#N)C([H])([H])[H],4.5832
train_3593,[H]C(=O)N1C([H])=C(C#N)C([H])([H])C1([H])[H],5.308
train_3594,[H]C1=C([H])N2C(=N1)N(C([H])([H])[H])C([H])([H])C2([H])[H],3.8781
train_3595,[H]C#CC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]([H])(O[H])[C@@]21[H],2.1953
train_3596,[H]C([H])([H])N1C(=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H],3.5054
train_3597,[H]N1[C@]2([H])[C@]3([H])[N@H+](C([H])([H])C#N)[C@]3([H])[C@]12[H],6.5862
train_3598,[H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],2.3019
train_3599,[H]N1[C@]2([H])[C@]3([H])OC(=O)O[C@]3([H])[C@]12[H],6.6196
train_3600,[H]C1=C([H])[C@]2(N([H])C(=O)C2([H])[H])C([H])([H])C1([H])[H],4.1336
train_3601,[H]C([H])([H])C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])O[C@@]1([H])C([H])([H])[H],2.1195
train_3602,[H]C(=O)O[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],3.4084
train_3603,[H]C#CC([H])([H])/C(=N/C([H])([H])[H])N([H])C([H])=O,3.5463
train_3604,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12C([H])([H])[H],1.0719
train_3605,[H]C(=O)[C@]1(C#N)C(=O)C([H])([H])C1([H])[H],3.3865
train_3606,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],2.0195
train_3607,[H]O[C@@]12C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[H],2.4437
train_3608,[H]OC1=C(C([H])([H])[H])N([H])C(C([H])([H])[H])=C1N([H])[H],3.0502
train_3609,[H]C([H])([H])C([H])([H])[C@@]12C(=O)[C@@]([H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],3.0332
train_3610,[H][N-]C1O[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],3.2768
train_3611,[H]C1=NOC2=C1C(N([H])[H])=NN2[H],2.4731
train_3612,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],1.5106
train_3613,[H]C(=O)C1([H])C([H])([H])OC1([H])[H],1.1864
train_3614,[H]C1=C([H])[C@@]2([H])[N@H+]3[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[H],1.5551
train_3615,[H]C#C[C@]12OC([H])([H])[C@]3([H])[C@]([H])(C1([H])[H])[C@]23[H],1.8977
train_3616,[H]O[C@@]1(C([H])([H])[H])C(=O)C(N([H])[H])[NH2+]C1([H])[H],1.159
train_3617,[H]C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])O[C@@]1([H])C2=O,2.5959
train_3618,[H]O[C@@]12C([H])([H])O[C@]1([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])[H],2.1419
train_3619,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])O[C@]12[H],0.9582
train_3620,[H]C1=C2OC([H])([H])C([H])([H])N([H])C2=C([H])O1,2.6663
train_3621,[H]C1=C(C([H])([H])[H])[C@]2([H])C(=O)[C@]([H])(C1([H])[H])C2([H])[H],2.8222
train_3622,[H]O[C@]1([H])/C([H])=C2/C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],2.1102
train_3623,[H]OC([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],2.9331
train_3624,[H]C1([H])[N@H+]2[C@@](C([H])([H])[H])(C13C([H])([H])C3([H])[H])[C@@]2([H])C([H])([H])[H],1.6393
train_3625,[H]O[C@@]([H])(C([H])=O)C([H])([H])OC([H])([H])C([H])([H])[H],2.6655
train_3626,[H]O[C@]([H])([C@]1([H])O[C@]1([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],1.0465
train_3627,[H]C1=NC([H])=NC(C#N)=N1,3.5279
train_3628,[H]O[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[H],1.2117
train_3629,[H]C(=O)[C@@]1([H])C([H])([H])[C@]12[NH2+][C+]([H])OC2([H])[H],3.0505
train_3630,[H]C#C[C@@]12O[C@]1([H])[C@]([H])(C([H])([H])[H])C2=O,2.7606
train_3631,[H]C1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])[C@@]2([H])[C@]4([H])O[C@]13[H],1.3512
train_3632,[H]C(=O)OC1=NC(C([H])([H])[H])=C([H])N1[H],4.1365
train_3633,[H][N-][C@@H]1O[C@]23C([H])([H])[C@]([H])(N([H])[C@@]12[H])C3([H])[H],3.3035
train_3634,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])[N@@H+]3[C@@]4([H])[C@@]([H])([C@@]31[H])[C@@]24[H],1.7149
train_3635,[H]C1([H])C(=O)C([H])([H])C1([H])[C@]([H])(C#N)C([H])([H])[H],3.3352
train_3636,[H]C([H])([H])C([H])([H])[C@@]1([H])[NH2+][C@H]2O[C@]3([H])[C@@]2([H])[C@@]31[H],3.43
train_3637,[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]12O[C@@]([H])(C([H])([H])[H])C2([H])[H],1.6241
train_3638,[H]C([H])([H])C([H])([H])OC([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],1.3983
train_3639,[H]OC([H])([H])C([H])([H])C1=NN([H])C([H])=C1[H],2.8859
train_3640,[H]OC([H])([H])C([H])([H])[C@@]1([H])N(C(=O)N([H])[H])C1([H])[H],5.5344
train_3641,[H]C#C[C@@]1(C([H])([H])C([H])=O)N([H])[C@]1([H])C([H])([H])[H],3.4255
train_3642,[H]N1C([H])([H])[C@]1([H])[C@]1([H])N([H])[C@]1([H])[C@]1([H])N([H])C1([H])[H],1.5682
train_3643,[H]C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],2.6304
train_3644,[H]N1C([H])([H])C(=O)C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.4516
train_3645,[H]C([H])([H])O[C@@]1([H])[C@@]2([H])O[C@@]([H])(C#N)[C@]21[H],4.8959
train_3646,[H]OC1=NC([H])=C(N([H])C([H])=O)N1[H],5.3636
train_3647,[H][N-]C1O[C@@]([H])([C@]2([H])OC([H])([H])C2([H])[H])C1([H])[H],3.5189
train_3648,[H]O[C@@]1([H])C([H])([H])O[C@@]1([H])C(F)(F)F,2.7029
train_3649,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]1(O[H])C([H])=O,3.3637
train_3650,[H]O[C@@]1([H])[C@@]2([H])[C@]3([H])O[C@@]2([H])[C@@]1(O[H])C3([H])[H],1.1663
train_3651,[H]C([H])([H])C([H])([H])[C@]1([H])[N@H+]2[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]13[H],1.58
train_3652,[H]OC1=C([H])N(C([H])([H])C#N)N=N1,2.6158
train_3653,[H]OC([H])([H])C1=NC([H])([H])C(=O)C([H])([H])O1,1.5619
train_3654,[H]O[C@@]12[C@@]3([H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])=O)[C@]32[H],4.2479
train_3655,[H]OC([H])([H])[C@@]1([H])O[C@@]1([H])[C@]1([H])N([H])C1([H])[H],2.0307
train_3656,[H]O[C@]1([H])/C([H])=C(/[H])[C@]2([H])N([H])[C@]2([H])C([H])([H])C1([H])[H],2.2053
train_3657,[H]C1([H])[C@@]2([H])[N@@H+]3[C@]4([H])[C@@]2([H])O[C@@]1([H])[C@]34C([H])([H])[H],0.3701
train_3658,[H]N1C(=O)O[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]12[H],4.682
train_3659,[H]O[C@@]([H])(C([H])=O)C(=O)C1([H])C([H])([H])C1([H])[H],4.8168
train_3660,[H]C1([H])OC([H])([H])[C@]23[N@H+](C([H])([H])[C@]2([H])O1)C3([H])[H],2.6891
train_3661,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C+]([H])[NH2+]C1([H])[H],2.4762
train_3662,[H]C1=NC(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])N1[H],3.3227
train_3663,[H]C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],0.7843
train_3664,[H]C1=C([C@@]2([H])[N@@H+](C([H])([H])[H])C2([H])[H])N=NO1,2.3133
train_3665,[H]OC1([C@]([H])(C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],3.2935
train_3666,[H]C(=O)[C@]1(C([H])([H])[H])[N@@H+](C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],3.1056
train_3667,[H][N-]C1O[C@]([H])(C([H])([H])O[H])[C@]1([H])N([H])C([H])([H])[H],1.7238
train_3668,[H][N-]C1=[N+]([H])C(=O)N=C(C([H])([H])[H])O1,4.0975
train_3669,[H]C1=C(C([H])([H])[H])OC(OC([H])([H])C([H])([H])[H])=N1,0.2619
train_3670,[H]OC([H])([H])C(C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H],2.0521
train_3671,[H]C1=C([H])[C@]2([H])[C@@]3([H])[C@]4([H])OC([H])([H])[C@]42[C@@]13[H],1.7229
train_3672,[H]C1=C([H])N([H])C(=O)OC([H])([H])C1=O,3.8293
train_3673,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])[C@]([H])(C([H])=O)C([H])([H])[H],3.0534
train_3674,[H]N([H])[C@@]12[C@@H]3[NH2+][C@@]4([H])[C@@]([H])([C@@]1([H])O3)[C@]42[H],2.8916
train_3675,[H]C1([H])[N@@H+]2[C@]3([H])[C@@]1([H])C(=O)[C@@]2([H])[C@@]3([H])C([H])([H])[H],2.1853
train_3676,[H]C#C[C@@]1(C([H])([H])[H])[N@@H+]2C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],1.8031
train_3677,[H]O[C@]1([H])C([H])([H])[C@@]12[N@H+]1C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],1.6943
train_3678,[H]C([H])([H])[C@@]12[C@@]3([H])[C@@]4([H])[C@]5([H])[C@@]([H])([C@@]51[H])[C@]2([H])[C@]43[H],0.0742
train_3679,[H]O[C@@]([H])(C([H])=O)[C@@]1([H])O[C@@]1([H])C([H])=O,3.107
train_3680,[H]C1=C2C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])C1([H])[H],0.4552
train_3681,[H]O[C@]([H])(C([H])([H])[H])[C@@]12[NH2+][C+]([H])O[C@]1([H])C2([H])[H],1.2433
train_3682,[H][N-][C+]([H])OC1=C([H])C(C([H])([H])[H])=NO1,1.252
train_3683,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])[NH+]1C([H])([H])C1([H])[H],0.5999
train_3684,[H][N-][C+]([H])OC([H])([H])C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],3.3096
train_3685,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]3([H])[C@]([H])(C2([H])[H])[C@]13[H],1.7664
train_3686,[H]C([H])([H])C([H])([H])[C@]12[C@@H]3[NH2+]C([H])([H])[C@@]1([H])[C@@]2([H])O3,3.8736
train_3687,[H]C1([H])C([H])([H])[C@@]2([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]3([H])[C@]24C1([H])[H],0.3012
train_3688,[H][N-]C1=N[C+]([H])C(=O)N([H])N=C1[H],0.5797
train_3689,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,3.082
train_3690,[H]N1C([H])([H])C(=O)N([H])[C@]2([H])C([H])([H])C([H])([H])[C@]12[H],3.9805
train_3691,[H][N-]C1=C([N-][H])N([H])C([H])=NO1,2.5692
train_3692,[H]C([H])([H])[C@@]1([H])O[C@@]1([H])[C@@]1([H])O[C@@]1([H])C#N,3.7636
train_3693,[H]C#CC([H])([H])C([H])([H])[C@@]([H])(C#C[H])O[H],1.2488
train_3694,[H]C#CC([H])([H])C([H])([H])[C@@]([H])(C#C[H])C([H])=O,2.0598
train_3695,[H]O[C@]1([H])C([H])([H])[N@@H+](C([H])([H])[H])[C@]1([H])C#N,4.4873
train_3696,[H]C(=O)[C@]([H])(C#CC([H])([H])[H])[NH+](C([H])([H])[H])C([H])([H])[H],2.2774
train_3697,[H]OC([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H],1.2716
train_3698,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])=O)C([H])=O,2.4574
train_3699,[H]C1([H])[N@H+]2[C@@]3(C([H])([H])[H])C([H])([H])[N@H+]4[C@]1([H])[C@@]4([H])[C@@]23[H],0.2666
train_3700,[H]O[C@]1([H])C([H])([H])N=C([H])O[C@]1([H])C([H])([H])[H],1.4921
train_3701,[H]C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]1([H])C2([H])[H],2.4335
train_3702,[H]OC1(C(F)(F)F)C([H])([H])OC1([H])[H],1.3877
train_3703,[H]C([H])([H])C#CC(=O)N1C([H])([H])C([H])([H])C1([H])[H],4.3066
train_3704,[H]C1=NC([H])=C(F)N([H])C1=O,2.7364
train_3705,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],0.182
train_3706,[H]C#C[C@]1([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C#N,3.2504
train_3707,[H]OC([H])([H])[C@]1(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H],2.6594
train_3708,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]21[H],1.6976
train_3709,[H]N1C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],0.1045
train_3710,[H]O[C@]1([H])[C@@]2(C#N)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],3.8573
train_3711,[H]N(C(=O)C(C#N)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.8966
train_3712,[H]C1([H])C([H])([H])[N@H+]2C([H])([H])[C@@](C#N)(C1([H])[H])C2([H])[H],3.8357
train_3713,[H][N-]C1N([H])C2=C(N([H])N=C2[H])C1([H])[H],0.3662
train_3714,[H]C([H])([H])C([H])([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])C1([H])[H],4.1472
train_3715,[H][N-]C1=[N+]([H])C(=O)C([H])=C([H])O1,3.2855
train_3716,[H]C1=NN(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N=C1[H],0.6422
train_3717,[H]OC1=C2N(C([H])=C1N([H])[H])C([H])([H])C2([H])[H],1.7266
train_3718,[H]C(=O)C([H])([H])C1=NC([H])=C([H])N=C1[H],2.3812
train_3719,[H]C1=NN([H])N=C1N(=O)=O,3.906
train_3720,[H]O[C@@]12C(=O)C([H])([H])[C@]1([H])[C@]1([H])N([H])[C@]21[H],3.0191
train_3721,[H]OC([H])([H])C1=C([H])C(=O)C([H])([H])OC1([H])[H],5.0629
train_3722,[H]C([H])([H])[C@@]12[C@@]3([H])[C@@]4([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]4([H])[C@]32[H],0.2404
train_3723,[H]O[C@@]1([H])C2(C([H])([H])[NH+](C([H])([H])[H])C2([H])[H])[C@@]1([H])O[H],1.494
train_3724,[H]O[C@@]1([C@]2([H])OC2([H])[H])[C@@]2([H])C([H])([H])O[C@]21[H],2.0572
train_3725,[H]C#C[C@]1(C#N)OC(=O)C1([H])[H],4.138
train_3726,[H]C#C[C@]1([H])O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H],3.0782
train_3727,[H]C(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])[C@@]1([H])C([H])=O,2.7867
train_3728,[H]C1([H])C([H])([H])[C@]2([H])[C@@]3([H])[N@H+]4[C@]2(C([H])([H])[H])[C@@]4([H])[C@@]13[H],1.9053
train_3729,[H]C#C[C@]1(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.1042
train_3730,[H]C([H])([H])C1(C([H])([H])C#N)OC([H])([H])C([H])([H])O1,3.6104
train_3731,[H]C1=C(C#N)C([H])([H])C(=O)C1([H])[H],2.7311
train_3732,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@@]1([H])C2=O,2.8814
train_3733,[H]C(=O)[C@]1([H])O[C@]2([H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],2.3413
train_3734,[H]O[C@@]1([H])C([H])([H])OC(=O)[C@@]1([H])N([H])[H],3.8591
train_3735,[H]O[C@]1([H])[C@]2([H])OC([H])([H])[C@@]1(C([H])([H])[H])C2=O,1.6391
train_3736,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])O[C@]1([H])OC([H])([H])[H],1.1896
train_3737,[H]O[C@]12[C@@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],1.0458
train_3738,[H]N([H])C1=NC([H])([H])C(=O)C1=O,3.1857
train_3739,[H]C1([H])OC([H])([H])[C@]([H])([C@@]2([H])[N@@H+](C([H])([H])[H])C2([H])[H])O1,0.7217
train_3740,[H]OC1=C(OC([H])([H])C([H])([H])[H])C([H])=C([H])N1[H],0.9401
train_3741,[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C2(OC2([H])[H])C1([H])[H],1.8767
train_3742,[H]C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])C(=O)C([H])([H])[C@@]12[H],3.4932
train_3743,[H]C1=C([H])N2C(=N1)C([H])([H])C([H])([H])C([H])([H])C2([H])[H],3.893
train_3744,[H]OC([H])([H])C([H])([H])[C@](OC([H])([H])[H])(C([H])=O)C([H])([H])[H],3.0208
train_3745,[H]C(=O)[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,1.5626
train_3746,[H]C(=O)C([H])([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],2.7107
train_3747,[H]C([H])([H])C(C#N)(C([H])([H])[H])C(F)(F)F,3.6785
train_3748,[H]C1([H])O[C@]2([H])[C@@]3([H])C([H])([H])[C@@]24C([H])([H])O[C@]134,0.9671
train_3749,[H]C#C[C@]1([H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[H],3.918
train_3750,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])=O)C([H])([H])[H],3.2381
train_3751,[H]C1([H])O[C@]2([H])[C@]3([H])O[C@@]1([H])[C@]23C#N,2.4437
train_3752,[H]C1=NN(C([H])([H])[H])C(=O)C([H])=C1F,2.0942
train_3753,[H]C([H])([H])[NH2+][C@H]1[N@@H+]2[C@]3([H])C([H])([H])O[C@@]1([H])[C@]23[H],2.3853
train_3754,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],1.6344
train_3755,[H]O[C@]1([H])C23([H])OC12(C([H])([H])C([H])([H])[H])[C@]3([H])C([H])([H])[H],1.4853
train_3756,[H]C([H])([H])[N@@H+](C([H])([H])C([H])([H])C#N)C1([H])C([H])([H])C1([H])[H],4.2031
train_3757,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.6809
train_3758,[H]OC1=C([H])C(F)=C(C([H])([H])[H])N=C1[H],2.4776
train_3759,[H][N-][C+]([H])O[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])O[H],1.9313
train_3760,[H]OC1=NN(C([H])([H])[H])N=N1,1.5153
train_3761,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@@]32[H],1.3223
train_3762,[H][N-]C1=NN=[N+](C([H])([H])[H])C([H])=C1F,5.5864
train_3763,[H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@]2(O[H])[C@]12N([H])C2([H])[H],0.6647
train_3764,[H]C#CC1=C([H])C(N([H])[H])=C([H])O1,2.1867
train_3765,[H][C@@]12[N@H+]3[C@@]4([H])[C@]1([H])C(=O)[C@]2([H])[C@@]34[H],1.0108
train_3766,[H]C([H])([H])[C@]12O[C@]([H])(C([H])([H])[H])[C@]3([H])[N@H+](C1([H])[H])[C@]23[H],0.7618
train_3767,[H]C(=O)[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],1.7967
train_3768,[H]N1[C@@]([H])(C#N)[C@@]2(N([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],5.8312
train_3769,[H]N1C(=O)[C@]([H])(C([H])([H])[H])[NH2+]C1C([H])([H])C([H])([H])[H],2.987
train_3770,[H][N-]C1N(C([H])([H])[H])C(C([H])([H])[H])=NC1([H])[H],1.4875
train_3771,[H]C1([H])[N@@H+]2C([H])([H])[C@]2([H])C(=O)[C@]1([H])C#N,3.4712
train_3772,[H]C1=C(C([H])([H])[H])ON=C1N(C([H])([H])[H])C([H])([H])[H],3.0907
train_3773,[H]C#C[C@]([H])(C([H])=O)C(=O)C([H])([H])[H],1.4723
train_3774,[H]C#C[C@@]12C([H])=C([H])C([H])([H])[C@]1([H])[C@]2([H])O[H],1.5737
train_3775,[H]O[C@]1(C([H])=O)[C@]2([H])C([H])([H])O[C@@]21C([H])([H])[H],1.942
train_3776,[H][N-]C1OC(=O)[C@@]2([H])C([H])([H])O[C@@]12[H],2.2377
train_3777,[H]C([H])([H])C([H])([H])C1([H])C23([H])OC12([H])C31C([H])([H])C1([H])[H],1.7765
train_3778,[H]O[C@@]1([H])C([H])([H])N2C(=O)C([H])([H])C([H])([H])[C@]21[H],3.8512
train_3779,[H]OC([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.3959
train_3780,[H]C(=O)C1=C(OC([H])([H])[H])C([H])=NN1[H],3.5104
train_3781,[H]O[C@@]1([H])[C@@]2([H])C(C([H])([H])[H])=C([H])[C@@]([H])(O[H])[C@@]12[H],2.8189
train_3782,[H]OC12C([H])([H])[NH+](C1([H])[H])C2([H])[H],1.7613
train_3783,[H]C([H])([H])C1=C([C@]2([H])OC2([H])[H])C([H])([H])OC1([H])[H],2.6495
train_3784,[H]O[C@@]12[C@@]([H])(O[H])[C@@]3([H])C([H])([H])O[C@]1([H])[C@@]23[H],1.9066
train_3785,[H]OC([H])([H])C(=O)[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],3.6253
train_3786,[H]C([H])([H])[C@@]12[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32C([H])([H])[H],0.4674
train_3787,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C#N)N([H])[H],1.3969
train_3788,[H]C([H])([H])O[C@@]1(C([H])([H])[H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])C([H])([H])[H],2.0598
train_3789,[H]OC([H])([H])C1=NC([H])=C(N([H])C([H])([H])[H])O1,3.0794
train_3790,[H]C#CC1=C([H])N=NN([H])C1=O,1.2435
train_3791,[H]O[C@@]12C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])OC([H])([H])[H],2.3097
train_3792,[H]C(=O)[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H],2.8346
train_3793,[H]C(=O)N([H])C1=NC(C([H])([H])[H])=C([H])O1,2.2342
train_3794,[H]C(=O)C(=O)N([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],2.5268
train_3795,[H]O[C@]1([H])C([H])=C([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.9119
train_3796,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1(C([H])=O)C([H])([H])C([H])([H])[H],3.0315
train_3797,[H]C([H])([H])C(=O)[C@]1([H])[C@]2([H])C(=O)O[C@@]21[H],6.2266
train_3798,[H]C1=C(C#N)C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],4.8847
train_3799,[H]N1[C@]23C([H])([H])C([H])([H])[C@@]24O[C@]3([H])C([H])([H])[C@@]14[H],1.3725
train_3800,[H][N-]C1O[C@]2([H])[C@]([H])(C1([H])[H])[C@]2(O[H])C([H])([H])[H],2.4306
train_3801,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.3128
train_3802,[H]OC([H])([H])[C@]1([H])C23([H])OC12(C([H])([H])[H])C3([H])[H],1.6009
train_3803,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@@]2(C([H])=O)[C@@]1([H])O[H],2.0499
train_3804,[H][N-]C1C(=O)C([H])([H])C([H])([H])[C@@]2([H])[N@@H+]1C2([H])[H],4.3077
train_3805,[H]C#CC1=NON=C1OC([H])([H])[H],3.5187
train_3806,[H]C#C[C@@]1(O[H])C([H])([H])OC([H])([H])[C@]1([H])O[H],1.6076
train_3807,[H]C#CC#CC([H])(C([H])([H])O[H])C([H])([H])O[H],3.0443
train_3808,[H]O[C@]1(C([H])([H])[H])C([H])([H])[NH2+][C@H]2N([H])C([H])([H])[C@]21[H],2.5364
train_3809,[H]C1=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=O,6.3245
train_3810,[H]OC1=C(OC([H])([H])[H])N([H])C(O[H])=C1[H],1.5778
train_3811,[H]C#CC([H])([H])[N@@H+]1C([H])([H])[C@]2([H])[C@]([H])(O[H])[C@]12[H],1.2964
train_3812,[H]O[C@]1([H])[C@]([H])(O[H])[C@@]2([H])[N@@H+]3[C@]([H])(C2([H])[H])[C@@]31[H],2.2192
train_3813,[H]C1=C([H])[C@@]2([H])O[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],1.7055
train_3814,[H]N1C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],4.9159
train_3815,[H]/N=C(\[H])N([H])C1=C([H])ON=C1O[H],3.9768
train_3816,[H]C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]2([H])OC2([H])[H])C1([H])[H],1.8251
train_3817,[H]O[C@]1([H])[C@@]2([H])[C@]3([H])[N@H+]4[C@]([H])([C@]42[H])[C@@]31[H],0.4408
train_3818,[H]OC([H])([H])[C@]1(C([H])=O)C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.9218
train_3819,[H]C#CC1=C(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],1.6507
train_3820,[H]C#CC([H])([H])C([H])([H])C(=O)C([H])([H])O[H],3.6697
train_3821,[H]C(=O)OC1=NN(C([H])([H])[H])C([H])=C1[H],5.9442
train_3822,[H][N-][C+]([H])OC1=NC([H])=NN=N1,0.5072
train_3823,[H]C1([H])[C@]2([H])[C@]3([H])O[C@@]4(C([H])([H])[H])[C@@]([H])([C@@]32[H])[C@@]14[H],1.1991
train_3824,[H]C1([H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]1([H])[C@]2([H])C([H])([H])[H],1.3441
train_3825,[H]O[C@]([H])(C([H])([H])[H])C1(OC([H])([H])[H])C([H])([H])OC1([H])[H],1.871
train_3826,[H]OC([H])([H])C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])O[H],1.0106
train_3827,[H]N1C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],3.6807
train_3828,[H]C#C[C@@]12N([H])C([H])([H])C(=O)[C@]1([H])C2([H])[H],2.1825
train_3829,[H]C#C[C@@]([H])(C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.1711
train_3830,[H]C(=O)C1(C([H])([H])C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],2.7143
train_3831,[H]O[C@@]([H])(C(=O)N([H])/C([H])=N/C([H])([H])[H])C([H])([H])[H],2.2761
train_3832,[H]C([H])([H])C1(C([H])([H])[H])OC(=O)OC1([H])[H],5.3093
train_3833,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],1.6937
train_3834,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]1([H])C([H])([H])[H],1.3351
train_3835,[H]C1=NON=C1[C@]1([H])N([H])C1([H])[H],4.2751
train_3836,[H]C([H])([H])C1(C([H])([H])[H])[N@H+]2[C@]([H])(C([H])([H])[H])C(=O)[C@]21[H],2.4726
train_3837,[H]C(=O)C1=NN(C([H])([H])[H])N=C1C([H])([H])[H],3.5802
train_3838,[H]C1=NC(OC(=O)N([H])[H])=NO1,2.3922
train_3839,[H][N-]C1OC([H])([H])[C@]2([H])C(=O)C([H])([H])[C@]12[H],2.3514
train_3840,[H][N-]C1N=C(O[H])N=C(N([H])[H])O1,2.9572
train_3841,[H]C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C1([H])[H])[C@@]23[H],0.1764
train_3842,[H]O[C@]([H])(C([H])([H])[H])[C@]1([C@]2([H])OC2([H])[H])OC1([H])[H],2.1313
train_3843,[H]C1=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)C1([H])[H],2.7178
train_3844,[H]C(=O)[C@@]1(C([H])([H])[H])[N@@H+]2C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],2.7652
train_3845,[H]OC([H])([H])[C@]([H])(C#CC([H])([H])C([H])([H])[H])C([H])=O,3.232
train_3846,[H]C#C[C@]1(C([H])([H])[H])O[C@@]1([H])C#N,3.669
train_3847,[H]C([H])([H])[C@]1([H])O[C@]2(C#N)C([H])([H])[C@]2([H])C1([H])[H],4.8792
train_3848,[H]C1([H])OC([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@@]([H])(C3([H])[H])[C@]12[H],1.4483
train_3849,[H][C+]1[NH2+][C@]2([H])C([H])([H])[C@]3(C#N)[N@H+]1[C@@]32[H],3.1379
train_3850,[H]O[C@]1([H])[C@@]2([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32C([H])([H])C([H])([H])[H],1.6059
train_3851,[H]C1=C(N([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])C1=O,5.637
train_3852,[H]O[C@]1([H])[C@]2([H])[C@@]3(O[H])C([H])([H])[C@]2(O[H])[C@@]13[H],2.8952
train_3853,[H]C1=C([H])[C@]2(C([H])([H])[H])/C([H])=C(/[H])[C@@]3([H])[N@@H+]2[C@@]13[H],1.541
train_3854,[H]C1=C([H])C(=O)OC(N([H])[H])=N1,3.7414
train_3855,[H]OC1=NN([H])C(C([H])([H])C([H])([H])[H])=N1,3.4534
train_3856,[H]C1=C(C([H])([H])[H])C(=O)[C@@]2(C([H])([H])[H])N1C2([H])[H],2.4282
train_3857,[H]C(=O)N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],5.3524
train_3858,[H]C#C[C@@]1(C([H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],1.6644
train_3859,[H]C#CC(C([H])=O)(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],2.282
train_3860,[H]C([H])([H])[C@]1([H])O[C@@]2([H])[C@@]([H])(C#N)[C@@]2([H])C1([H])[H],4.2508
train_3861,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])[H],1.6884
train_3862,[H]C([H])([H])O[C@@]12C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[H],0.9752
train_3863,[H]C([H])([H])O[C@@]1(C#N)C([H])([H])[C@@]1([H])C#N,3.4973
train_3864,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]1(O[H])[C@@]23[H],1.3127
train_3865,[H]OC([H])([H])[C@@]12N([H])[C@]1([H])C(=O)OC2([H])[H],2.8096
train_3866,[H]C(=O)[C@@]1([H])N(C(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.9454
train_3867,[H]C1=NN([H])N=C1O[C+]([H])[NH2+]C([H])([H])[H],2.3967
train_3868,[H]C(=O)C#CC([H])([H])C1([H])C([H])([H])OC1([H])[H],2.7488
train_3869,[H]O[C@@]([H])(C#CC#N)[C@]1([H])OC1([H])[H],4.7799
train_3870,[H]C1([H])C(=O)C(=O)C([H])([H])C1([H])C#N,0.9982
train_3871,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C#N,6.0849
train_3872,[H]C#CC#CC([H])([H])C(=O)N([H])C([H])([H])[H],2.9169
train_3873,[H]C1([H])[N@H+]2[C@]3([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2([H])C1([H])[H],1.3631
train_3874,[H][N-]C1ON=C([H])OC1=O,2.5775
train_3875,[H]OC([H])([H])[C@@]1([C@]([H])(O[H])C([H])([H])C([H])([H])[H])OC1([H])[H],0.5752
train_3876,[H]C(=O)[C@]([H])(C([H])([H])C#N)C([H])([H])C([H])([H])C([H])([H])[H],5.1555
train_3877,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1(O[H])[C@]1([H])O[C@]21[H],1.5205
train_3878,[H]OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])([H])OC1([H])[H],2.9377
train_3879,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])C#N,3.7298
train_3880,[H]OC([H])([H])[C@@]([H])(C#CC#N)C([H])([H])[H],5.0312
train_3881,[H]N1[C@@H]2[NH2+]C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([H])C1([H])[H],2.5089
train_3882,[H]C([H])([H])C1(C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C1=O,1.0343
train_3883,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H],2.0245
train_3884,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12[H],1.1512
train_3885,[H]C([H])([H])C#C[C@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],1.6344
train_3886,[H]C([H])([H])C#C[C@@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.5324
train_3887,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])N([H])[C@@]1(C#N)C([H])([H])[H],3.4102
train_3888,[H]C(=O)[C@@]1(C([H])([H])[H])C(=O)N([H])C([H])=C1[H],3.3324
train_3889,[H]OC([H])([H])C(C([H])=O)(C([H])=O)C([H])([H])C([H])([H])[H],2.6374
train_3890,[H]OC([H])([H])C(=O)[C@@]1([H])OC([H])([H])C1=O,2.6128
train_3891,[H]OC1=C(N([H])C([H])([H])C([H])([H])[H])C([H])=C([H])O1,0.7362
train_3892,[H]C1([H])C(=O)C(=O)C([H])([H])C1([H])[H],4.5164
train_3893,[H]C#C/C(=N/O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],1.6707
train_3894,[H]OC([H])([H])[C@]([H])(C#CC([H])([H])[H])OC([H])=O,3.554
train_3895,[H]OC([H])([H])C([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]([H])(O[H])[C@@]12[H],1.8165
train_3896,[H]C1=C2[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]2([H])O[C@@]12[H],1.6332
train_3897,[H]C1([H])C(=O)C(=O)C([H])([H])C12C([H])([H])C2([H])[H],4.5181
train_3898,[H]C(=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],2.4432
train_3899,[H]O[C@]1(C#N)C([H])([H])[C@]1(N([H])[H])C([H])([H])[H],4.047
train_3900,[H]N(C1[NH2+][C@@]([H])(C([H])([H])[H])[C@@]2([H])O[C@@]12[H])C([H])([H])[H],2.2829
train_3901,[H]C([H])([H])[N@H+]1C2(C([H])([H])OC2([H])[H])[C@@]1([H])C([H])([H])[H],2.0851
train_3902,[H]O[C@]1([H])C([H])([H])O[C@]1([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],1.9745
train_3903,[H]C([H])([H])[C@@]([H])(C([H])([H])C#N)[C@]([H])(C#N)C([H])([H])[H],4.794
train_3904,[H]/C1=C(\[H])C([H])([H])C2=NN([H])N=C2C1([H])[H],0.5566
train_3905,[H]C1=C([H])N([H])C(C([H])([H])C(=O)N([H])[H])=C1[H],3.3892
train_3906,[H]N1C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.9348
train_3907,[H]O[C@]1([H])[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],1.5147
train_3908,[H][N-]C1=C([H])[C-]([H])[C@]2([H])[C@]([H])(O1)[C@]2([H])O[H],3.1337
train_3909,[H]C(=O)C([H])([H])C1=NC(N([H])[H])=NO1,3.3744
train_3910,[H]C#C[C@@]1([H])C([H])([H])C([H])([H])[C@]12OC2([H])[H],1.7061
train_3911,[H]C1=NC(C2([H])C([H])([H])C2([H])[H])=C(C([H])([H])[H])O1,1.6369
train_3912,[H]C([H])([H])[C@@]12[N@H+]3[C@@]4([H])[C@]1(C([H])([H])[H])[C@]2([H])[C@@]34C([H])([H])[H],1.826
train_3913,[H]O[C@@]12[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32C([H])([H])C([H])([H])[H],1.1376
train_3914,[H]OC([H])([H])C1=C2N(N=N1)C([H])([H])C2([H])[H],5.552
train_3915,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.2675
train_3916,[H]C1=NN([H])C2=C1/N=C(/[H])OC2([H])[H],3.504
train_3917,[H]N1[C@@]2([H])C([H])([H])C3(C([H])([H])C3([H])[H])[C@@]12C([H])([H])[H],1.7496
train_3918,[H]N([H])[C@]1(C#N)C(=O)N(C([H])([H])[H])C1([H])[H],5.2018
train_3919,[H]C#C[C@]12C([H])=C([H])[C@]([H])(C1([H])[H])C2([H])[H],0.7203
train_3920,[H][N-]C1=C([H])[CH+](C([H])([H])[H])OC(N([H])[H])=N1,5.128
train_3921,[H]O[C@@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])[N@@H+]1C([H])([H])[C@@]12[H],2.4858
train_3922,[H]C#C[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12N([H])C2([H])[H],2.0631
train_3923,[H]C#C[C@@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])[C@@]21[H],0.8866
train_3924,[H]C#CC1=C([H])N([H])C(C([H])([H])[H])=C1C([H])([H])[H],2.8164
train_3925,[H]O[C@]1([H])[C@]2([H])OC([H])([H])C(=O)C([H])([H])[C@]12[H],2.1175
train_3926,[H]N(C([H])([H])C#N)C([H])([H])C1([H])C([H])([H])OC1([H])[H],3.6083
train_3927,[H]O[C@]1([H])[C@]2(O[H])[C@@]3([H])[N@H+](C([H])([H])C3([H])[H])[C@]12[H],2.3779
train_3928,[H]OC([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12[H],1.4844
train_3929,[H]C([H])([H])O[C@]1([H])C(=O)[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.2834
train_3930,[H]C1=NC2=C(N1[H])C([H])([H])OC([H])([H])O2,4.5483
train_3931,[H]O[C@@]1([H])[C@@]2([H])C([H])=C([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],1.4546
train_3932,[H]OC([H])([H])[C@](C#CC([H])([H])[H])(O[H])C([H])([H])C([H])([H])[H],2.8444
train_3933,[H]C#CC([H])([H])C(=O)OC([H])([H])C([H])=O,3.0947
train_3934,[H]O[C@]1([H])[C@H]([NH2+]C2([H])C([H])([H])C2([H])[H])OC1([H])[H],0.6473
train_3935,[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],1.8895
train_3936,[H]N1C(C([H])([H])C([H])([H])[H])=NN=C1C([H])([H])C([H])([H])[H],5.3965
train_3937,[H]C(=O)C1=NC([H])=C(C([H])([H])[H])O1,5.1554
train_3938,[H]C([H])([H])C([H])([H])OC1[NH2+]C([H])([H])C([H])([H])C1([H])[H],0.8798
train_3939,[H]OC([H])([H])C([H])([H])C1=C([H])OC([H])=C1[H],1.4303
train_3940,[H]N(C(=O)[C@@]1(C([H])([H])[H])N([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H],2.8708
train_3941,[H]O[C@@]([H])(C([H])=O)C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],2.1404
train_3942,[H]C([H])([H])C(=O)C([H])([H])[C@@]1([H])[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.6784
train_3943,[H]C1([H])N=C(C(=O)C#N)OC1([H])[H],4.8241
train_3944,[H]O[C@]1([H])[C@@]2([H])C(=O)[C@]1([H])C2([H])[H],2.8713
train_3945,[H]C1=NN([H])N=C1N([H])[H],1.525
train_3946,[H]C#C[C@]1(C#N)[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],5.2682
train_3947,[H]O[C@@]12C([H])([H])O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],0.7925
train_3948,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],1.2661
train_3949,[H]C1([H])C([H])([H])[C@@]23[N@H+]4[C@@]5([H])[C@@]([H])([C@]12[H])[C@]3([H])[C@@]45[H],1.7224
train_3950,[H]OC([H])([H])[C@@]1(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N([H])C1([H])[H],2.9626
train_3951,[H]C1=C(OC([H])([H])[H])C(N([H])[H])=C(C([H])([H])[H])N1[H],2.0965
train_3952,[H][N-]C1O[C@@]2([H])C([H])=C([H])[C@]1([H])[C@@]2([H])O[H],2.5185
train_3953,[H]C(=O)[C@@]([H])(C#N)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.4263
train_3954,[H]C(=O)[C@]1([H])C([H])=C2C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],3.4426
train_3955,[H]OC([H])([H])[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]21[H],0.3256
train_3956,[H]C(=O)[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[N@@H+](C([H])([H])[H])[C@@]12[H],2.6973
train_3957,[H]C#C[C@]1(C([H])([H])[H])O[C@@]2([H])C([H])([H])[C@]21O[H],2.3366
train_3958,[H]OC([H])([H])C1=C([H])C(=O)C([H])=C([H])N1[H],7.8828
train_3959,[H]N1C(=O)C(=O)[C@]2(N([H])C2([H])[H])C1([H])[H],6.8767
train_3960,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,3.0863
train_3961,[H]C#C[C@@]1([H])O[C@]([H])(OC([H])([H])[H])C([H])=C1[H],0.7776
train_3962,[H]C([H])(C#N)C([H])([H])OC(=O)C#N,1.2971
train_3963,[H]C(=O)[C@@]1([H])C([H])([H])[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],1.1592
train_3964,[H][C-]1[C@H]2[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])OC1([H])[H],1.6188
train_3965,[H]C([H])([H])C([H])([H])[C@]12C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],0.0754
train_3966,[H]C#CC1(O[H])C([H])([H])C(=O)C1([H])[H],2.9844
train_3967,[H]C1([H])O[C@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]2([H])C1([H])[H],2.3912
train_3968,[H]ON[C@@H]1C([H])([H])[N@H+]2[C@@]([H])(C([H])=O)[C@@]12[H],1.6409
train_3969,[H]C([H])([H])C([H])(C(=O)C(=O)C#N)C([H])([H])[H],4.1223
train_3970,[H]OC([H])([H])C1(C([H])([H])O[H])OC([H])([H])C([H])([H])C1([H])[H],1.9025
train_3971,[H]OC1=NN=C(N([H])C([H])([H])[H])C([H])=N1,4.5675
train_3972,[H]C(=O)[C@@]1([H])N([H])[C@]23C([H])([H])[N@H+](C2([H])[H])[C@]31[H],3.7372
train_3973,[H]C#C[C@]([H])(O[H])[C@@]1(C([H])([H])C([H])([H])[H])N([H])C1([H])[H],1.8232
train_3974,[H]OC([H])([H])C([H])([H])OC1=NOC([H])=N1,1.2489
train_3975,[H]OC1=C(C([H])=O)N([H])C([H])=C1C([H])([H])[H],4.6392
train_3976,[H]C#C[C@@]([H])(C1=NON=C1[H])N([H])[H],2.3167
train_3977,[H]O[C@]1(C#CC([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.4236
train_3978,[H]C1=C([H])C([H])([H])C2(C(=O)OC2([H])[H])C1([H])[H],3.9937
train_3979,[H]C(=O)[C@@]1([H])OC([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],3.3153
train_3980,[H]OC([H])([H])[C@]([H])(OC([H])([H])[H])C(=O)C([H])=O,1.7249
train_3981,[H]O[C@@]1(C#N)[C@@]2([H])C([H])([H])N([H])[C@@]12[H],5.7074
train_3982,[H]O[C@]1([H])[C@]2([H])[C@@]3([H])[C@]4(N([H])C4([H])[H])[C@]2([H])[C@@]13[H],2.0268
train_3983,[H]N(C([H])([H])[H])[C@]1([H])C(=O)[C@]2([H])N([H])[C@]12[H],4.3511
train_3984,[H]OC([H])([H])[C@]12C([H])([H])[C@@]1([H])C(=O)[C@@]2([H])O[H],1.9016
train_3985,[H]C1([H])C([H])([H])C1([H])C1(C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.16
train_3986,[H]O[C@@]([H])(C#N)C1=C([H])C([H])=NO1,4.0505
train_3987,[H]C1=C([H])[C@@]2([H])[N@H+]3[C@]1([H])C(=O)[C@@]3([H])C2([H])[H],2.3956
train_3988,[H]O[C@]1(C([H])([H])[H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]21[H],1.499
train_3989,[H]C1([H])[C@@]2([H])[N@H+]3[C@]1(C#N)C([H])([H])[C@@]3([H])C2([H])[H],5.0257
train_3990,[H]C(=O)C1=C([H])N([H])C(N([H])C([H])([H])[H])=N1,7.4085
train_3991,[H]C([H])([H])C1=NC([H])([H])C(=O)N1C([H])([H])C([H])([H])[H],3.1654
train_3992,[H]N([H])C(=O)OC([H])([H])C1([H])C([H])([H])C1([H])[H],2.5071
train_3993,[H]/C1=C2\ON=N\C2=C(/C([H])([H])[H])N1[H],5.8346
train_3994,[H]C(=O)C#CC([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H],1.6304
train_3995,[H]O[C@]1([H])C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])OC1([H])[H],2.7387
train_3996,[H]C1=NOC(=O)C(N([H])[H])=C1F,4.386
train_3997,[H]O[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])O[C@@]1([H])C([H])([H])[H],2.3983
train_3998,[H]O[C@@]12[C@@]3([H])O[C@]1([H])C([H])([H])[C@]2([H])OC3([H])[H],1.7522
train_3999,[H]N1[C@]([H])(C([H])([H])[H])[C@]1([H])C1([H])OC([H])([H])C([H])([H])O1,1.186
train_4000,[H]OC([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@@]21N([H])C1([H])[H],1.6713
train_4001,[H]C([H])([H])C(C(=O)C1([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H],2.5239
train_4002,[H]C(=O)[C@@]1(C(=O)N([H])[H])[N@@H+](C([H])([H])[H])C1([H])[H],2.7034
train_4003,[H]C#CC([H])([H])[C@@](C#N)(N([H])[H])C([H])([H])O[H],4.9523
train_4004,[H]O[C@]1([H])C([H])([H])C(C([H])=O)=C([H])[C@]1([H])C([H])([H])[H],3.0758
train_4005,[H]C(=O)[C@]1([H])O[C@@]12C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H],2.9246
train_4006,[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(=O)[C@]([H])(N2[H])C1([H])[H],1.0873
train_4007,[H]C1=NC2=C(OC([H])=C2[H])N1C([H])([H])[H],3.2503
train_4008,[H]ON[C@@H]1C([H])([H])[C@@]2(O[H])C([H])([H])[C@@]12O[H],2.1492
train_4009,[H]C([H])([H])OC([H])([H])[C@@]1([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],2.7404
train_4010,[H]OC1=C([H])N=C(C([H])([H])C#N)N1[H],3.1182
train_4011,[H]C([H])([H])N1C(=O)[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],3.5888
train_4012,[H]C#C[C@]1(OC([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],0.9845
train_4013,[H]C([H])([H])C([H])([H])[C@@]12C([H])([H])O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.8359
train_4014,[H][C-]1[C@@H]2C([H])([H])[C@]3([H])[N@H+]4[C@]([H])([C@@]14[H])[C@]23C([H])([H])[H],0.9518
train_4015,[H]C1([H])C([H])([H])C([H])([C@@]([H])(C([H])([H])[H])[C@]2([H])OC2([H])[H])C1([H])[H],1.8116
train_4016,[H]C#C[C@]12C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[H],0.7288
train_4017,[H]C#CC([H])([H])OC([H])([H])C(=O)N([H])[H],4.379
train_4018,[H]C1=NC(C([H])([H])OC([H])([H])C([H])([H])[H])=C([H])N1[H],2.4573
train_4019,[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.0874
train_4020,[H][N-]C1O[C@@]([H])(C([H])=O)[C@@]1([H])C#N,3.7058
train_4021,[H]C1=NC([H])=C(C([H])([H])[H])N=C1N([H])C([H])([H])[H],2.3235
train_4022,[H]N(C(=O)C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],3.5353
train_4023,[H]OC([H])([H])[C@@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@]31O[H],1.3869
train_4024,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]12C([H])([H])C([H])([H])[H],2.7105
train_4025,[H]/C1=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=O,3.0526
train_4026,[H]OC([H])([H])[C@](OC([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.8731
train_4027,[H]O[C@]1(C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])[C@@]1([H])N2[H],0.6925
train_4028,[H]C1([H])C(=O)[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C1([H])[H],3.0839
train_4029,[H]C1=C2C(=NN1[H])C([H])([H])/C(C([H])([H])[H])=C\2[H],1.5024
train_4030,[H]C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.6712
train_4031,[H]OC1=C([H])C(F)=C([H])C(=O)O1,2.8719
train_4032,[H][N-]C1=C([H])C(N([H])[H])=[N+]([H])C(=O)O1,5.8456
train_4033,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C#N)[C@]1([H])C([H])([H])[H],4.0922
train_4034,[H]OC([H])([H])[C@](C#N)(O[H])C([H])([H])OC([H])([H])[H],1.9469
train_4035,[H]O[C@@]12C(=O)O[C@@]([H])(C([H])=C1[H])C2([H])[H],3.2557
train_4036,[H]C(=O)N1C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])=O,5.4169
train_4037,[H]C1([H])O[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]32[H],1.6074
train_4038,[H]C#CC1=C(O[H])N=C(N([H])[H])O1,3.0466
train_4039,[H]N1C(=O)OC2=C1C([H])([H])C([H])([H])O2,5.3454
train_4040,[H]C#C[C@]1([H])OC([H])([H])[C@]1([H])[NH+](C([H])([H])[H])C([H])([H])[H],2.2011
train_4041,[H]N([H])C(=O)C(=O)C([H])([H])[C@]1([H])OC1([H])[H],1.726
train_4042,[H]C(=O)[C@@](C#N)(N([H])C([H])([H])[H])C([H])([H])[H],3.3792
train_4043,[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],2.6614
train_4044,[H][N-]C1OC(=O)C([H])([H])[C@]1([H])C([H])([H])O[H],0.9477
train_4045,[H][N-]C1=C(C#N)N=C([H])C([H])=[N+]1[H],6.2008
train_4046,[H]/C1=C2/[C@]([H])(C([H])([H])C([H])([H])C1([H])[H])[C@]1([H])N([H])[C@]21[H],1.455
train_4047,[H][N-][C+]([H])O[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],3.2737
train_4048,[H]C1=C(N([H])C([H])([H])[H])N=NN([H])C1=O,3.8477
train_4049,[H]/N=C(\[H])N(C([H])=O)C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.9379
train_4050,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])[NH2+][C+]([H])OC1([H])[H],1.1135
train_4051,[H]O[C@@]1([H])[C@@]2([H])C([H])=C([H])[C@@]13C([H])([H])C([H])([H])[C@@]23[H],1.5377
train_4052,[H]C1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])[C@]1([H])[C@@]24[H],0.1407
train_4053,[H]OC([H])([H])C1=C(C([H])([H])[H])ON=C1[H],4.2807
train_4054,[H]C#C[C@@]1([H])C2(C([H])([H])OC2([H])[H])[C@@]1([H])O[H],2.2384
train_4055,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H],0.7687
train_4056,[H]C1=C(C(N([H])[H])=[N+]([H])[H])N([H])C(=O)[C-]1[H],6.5927
train_4057,[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H],1.6142
train_4058,[H]C1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]([H])(O[C@]2([H])C([H])([H])[H])C1([H])[H],1.5205
train_4059,[H]O[C@@]12[C@@]3([H])[N@H+]4[C@]1(C([H])([H])[H])[C@]2(O[H])[C@]43[H],3.3561
train_4060,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])N1C([H])([H])[H],4.9954
train_4061,[H][N-][C+]([H])OC1=C([H])N([H])C([H])=C1O[H],2.6784
train_4062,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])O[H],3.8516
train_4063,[H]OC([H])([H])[C@]1([H])C(=O)C([H])([H])[C@]1(O[H])C([H])([H])[H],4.1349
train_4064,[H]OC([H])([H])[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])O[H])C1([H])[H],2.8178
train_4065,[H]C(=O)[C@]([H])(OC([H])([H])[H])[C@]1(C([H])([H])[H])N([H])C1([H])[H],2.3288
train_4066,[H]C1=C(N([H])[H])C(N([H])C([H])([H])[H])=C([H])O1,1.7551
train_4067,[H]C#CC([H])([H])C1=NON=C1C([H])([H])[H],3.7473
train_4068,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])OC([H])=O,5.3223
train_4069,[H]C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H],1.3195
train_4070,[H]O/N=C(\C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],1.9093
train_4071,[H][C@@]12O[C@@]3([H])[C@]4([H])[N@@H+]([C@]14[H])[C@@]1([H])[C@]2([H])[C@]13[H],0.8302
train_4072,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])[C@]12C(=O)C([H])([H])C2([H])[H],1.939
train_4073,[H]C([H])([H])C(=O)[C@@]12O[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],2.5294
train_4074,[H]C(=O)N([H])C1=C([H])N([H])N=C1N([H])[H],2.1855
train_4075,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])=O,2.7164
train_4076,[H]N1C([H])([H])[C@]12C([H])([H])C(=O)[C@]2([H])C#N,6.0149
train_4077,[H]ONC1[C@]([H])(C#N)O[C@]1([H])C([H])([H])[H],3.9894
train_4078,[H]O[C@]1([H])[C@]2(C(=O)[O-])C([H])([H])[N+]([H])([H])[C@@]21[H],12.1476
train_4079,[H]N1C(=O)C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C1([H])[H],3.729
train_4080,[H]C1=NC(N([H])C([H])([H])[H])=NC(=O)N1[H],4.3912
train_4081,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.3587
train_4082,[H]C([H])([H])OC([H])([H])[C@]1(C([H])([H])[H])[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],2.4465
train_4083,[H]C#C[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.5203
train_4084,[H]C1=NC([H])=C([H])C(F)=N1,1.9091
train_4085,[H]C#CC([H])([H])C([H])([H])C(=O)N([H])/C([H])=N/[H],1.1278
train_4086,[H]O[C@]12C([H])([H])[C@](C([H])([H])[H])(C1([H])[H])[C@]2([H])C([H])([H])C([H])([H])[H],1.2551
train_4087,[H]C#CC1=C(N([H])[H])N([H])C(N([H])[H])=C1[H],2.074
train_4088,[H]C#C[C@@]1([H])C([H])([H])[C@]2([H])O[C@@]1([H])C([H])=C2[H],1.1399
train_4089,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@]2([H])O[C@]1([H])C([H])([H])[H],1.3891
train_4090,[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(C([H])=O)[C@@]1([H])C([H])([H])[H],4.1859
train_4091,[H]C#CC([H])([H])C1=C(O[H])N=NN1[H],3.1289
train_4092,[H]OC1=C(N([H])[H])N([H])C(C([H])([H])[H])=C1[H],0.8037
train_4093,[H]C1=C([H])[C@]2(C([H])([H])[H])O[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],1.3866
train_4094,[H][N-][C+]([H])O[C@@]1([H])C([NH2+]C([H])([H])[H])N([H])C1([H])[H],4.3533
train_4095,[H]OC1=C([H])N(C(=O)N([H])[H])C([H])=N1,3.6551
train_4096,[H]OC([H])([H])C([H])([H])OC([H])([H])C#CC([H])([H])[H],2.3019
train_4097,[H]N1N=C2C(=N1)[C@@]([H])(C([H])([H])[H])C([H])([H])N2[H],1.799
train_4098,[H]C1=NN=NC(C([H])([H])[H])=N1,3.0693
train_4099,[H]N1C([H])([H])[C@@]12[C@]1([H])O[C@]1([H])[C@]1([H])N([H])[C@]21[H],2.0182
train_4100,[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1N=NN=N1,5.3159
train_4101,[H]OC([H])([H])C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])O[H],1.1724
train_4102,[H]C1=C(C([H])([H])[H])[C@@]2(C([H])([H])[H])N([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],1.6039
train_4103,[H]C(=O)C([H])([H])[C@@]12O[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H],3.1885
train_4104,[H]C#CC1=NN=C(N([H])[H])N=C1[H],2.6565
train_4105,[H]O[C@@]1([H])[C-]([H])[C@H]2C([H])([H])[C@@]3([H])O[C@]1([H])[C@@]23[H],2.3593
train_4106,[H]N([H])C(=O)[C@]([H])(C#N)C([H])([H])N([H])[H],1.0374
train_4107,[H][N-]C1=C([H])[C@@H]2N([H])C([H])([H])C([H])([H])[C@]2([H])O1,5.4075
train_4108,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])([H])[C@@]12[H],2.9782
train_4109,[H]ONC1[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])C([H])([H])[C@@]32[H],1.4428
train_4110,[H]C([H])([H])C1=N[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])O1,1.8362
train_4111,[H]O[C@]1([H])C([H])([H])N=C(C([H])=O)N([H])C1([H])[H],2.3069
train_4112,[H]C#CC([H])([H])[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.3286
train_4113,[H]C#CC([H])([H])C1=C([H])C([H])([H])C(=O)N1[H],3.4339
train_4114,[H][N-]C(OC1(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])=O,2.278
train_4115,[H][N-]C1OC([H])([H])C2(O1)C([H])([H])C([H])([H])C2([H])[H],4.3161
train_4116,[H]C1=C(C([H])([H])[H])[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]32[H],1.6578
train_4117,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C#N)[C@]1([H])C([H])([H])[H],4.0499
train_4118,[H]C1=NOC(N([H])C(=O)C([H])([H])[H])=C1[H],6.1896
train_4119,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]2([H])[C@]2([H])O[C@]12[H],1.0269
train_4120,[H]C([H])([H])[NH2+]C1C(=O)C([H])([H])C([H])([H])[N@@H+]1C([H])([H])[H],3.3524
train_4121,[H]C#C[C@]1([H])[C@]2([H])N([H])[C@]2(C([H])([H])[H])[C@]1([H])O[H],2.9776
train_4122,[H][N-]C1OC([H])([H])[C@@]([H])(C([H])([H])C([H])=O)O1,3.8771
train_4123,[H]O[C@]1(C#N)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],3.7935
train_4124,[H]O[C@]12C([H])([H])[C@@]1([H])[N@@H+]1[C@@]2([H])[C@]1([H])C#N,2.8249
train_4125,[H]C#C[C@]1([H])O[C@@](C#N)(C([H])([H])[H])C1([H])[H],4.1334
train_4126,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])[N@@H+]3C([H])([H])[C@]3([H])[C@]1([H])C2([H])[H],2.0227
train_4127,[H]O[C@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])[C@@]2([H])O[H],0.4289
train_4128,[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1([H])C([H])([H])C1([H])[H],3.1379
train_4129,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])=O)C([H])([H])[H],2.7762
train_4130,[H]C1=C(N2C([H])([H])C2([H])[H])OC(C([H])([H])[H])=N1,2.7007
train_4131,[H]C(=O)C([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],2.5797
train_4132,[H]O[C@]1([H])C([H])=C([H])[C@@]([H])(C#N)OC1([H])[H],4.4015
train_4133,[H]C1=NN(C([H])([H])[H])C(C([H])([H])[H])=N1,3.3698
train_4134,[H]C([H])([H])O[C@](C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.3447
train_4135,[H]C#CC1(C#C[H])[C@@]2([H])C([H])([H])O[C@@]12[H],1.6175
train_4136,[H]OC([H])([H])C1=NC([H])([H])C([H])([H])[C@]2([H])N1C2([H])[H],4.1682
train_4137,[H]C#CC([H])([H])C([H])([H])[NH+]1C([H])([H])C([H])(O[H])C1([H])[H],0.7832
train_4138,[H]O[C@@]([H])(C#N)[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],5.6616
train_4139,[H]N1[C@]2([H])C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]12C3([H])[H],2.2487
train_4140,[H]C(=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[H],3.3448
train_4141,[H]C(=O)N(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H],5.2768
train_4142,[H]OC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.3994
train_4143,[H]C([H])([H])[C@@]1([C@]2([H])C([H])([H])O[C@]2([H])C([H])([H])[H])OC1([H])[H],2.8175
train_4144,[H]O[C@](C#N)(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],4.0136
train_4145,[H]O[C@@]12C([H])([H])C(=O)[C@]1([H])[C@]2([H])C([H])([H])[H],4.1135
train_4146,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])OC(=O)C([H])([H])[C@@]12[H],4.4179
train_4147,[H]C1=C(C([H])([H])[H])OC(C([H])([H])C#N)=C1[H],4.1924
train_4148,[H]C1([H])[N@H+]2C([H])([H])[C@@]13OC(=O)[C@]23[H],3.4044
train_4149,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]2([H])C1([H])[H],1.1085
train_4150,[H]/C(=N\C([H])([H])[H])N1C(=O)[C@]([H])(C([H])([H])[H])C1([H])[H],4.5723
train_4151,[H]OC1=C(N([H])[H])C([H])=C(C#N)N1[H],5.1943
train_4152,[H]C1([H])O[C@]([H])(C([H])([H])C#N)[C@]1([H])C#N,4.1357
train_4153,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],0.086
train_4154,[H]N([H])C(=O)[C@@]12[N@@H+](C([H])([H])[C@]1([H])C([H])([H])[H])C2([H])[H],2.3099
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train_4277,[H]C([H])([H])C([H])([H])C([H])([H])N1N=NN=N1,5.1861
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train_4288,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@@]1([H])C1([H])C([H])([H])C1([H])[H],2.0262
train_4289,[H]OC([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.3123
train_4290,[H]O[C@@]([H])(C1=C([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H])C([H])([H])[H],1.7147
train_4291,[H]C#CC([H])([H])[C@@]1([H])N(C([H])=O)C([H])([H])C1([H])[H],4.1701
train_4292,[H][N-]C1N([H])[C@]23C([H])([H])O[C@]12C([H])([H])C3([H])[H],4.2982
train_4293,[H]OC([H])([H])[C@]12[N@@H+]3C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C2([H])[H],2.4323
train_4294,[H]C1=NC([H])([H])C([NH2+]C([H])([H])[H])N1C([H])([H])C([H])([H])[H],1.3491
train_4295,[H]C(=O)N1C([H])([H])C2(N([H])C2([H])[H])C1([H])[H],3.3553
train_4296,[H]C([H])([H])C#C[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.2701
train_4297,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.4027
train_4298,[H]C(=O)N(/C(=N/C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.748
train_4299,[H][N-]C1=C(F)N=C([H])C(F)O1,2.4848
train_4300,[H]C#C[C@@]1([H])[N@H+]2[C@]3([H])C(=O)[C@@]2([H])[C@]13[H],3.241
train_4301,[H]O[C@@]([H])(C([H])=O)[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.3739
train_4302,[H]O[C@]1([H])C([H])([H])[C@@]([H])([NH+]2C([H])([H])C2([H])[H])C1([H])[H],2.4568
train_4303,[H]C([H])([H])C(=O)N1C([H])([H])[C@@]1([H])[C@]1([H])OC1([H])[H],2.3389
train_4304,[H]C1([H])C([H])([H])[C@]23C([H])([H])[C@]4([H])[N@H+]([C@@]12[H])[C@]4([H])C3([H])[H],1.6629
train_4305,[H]O[C@]1([H])C([H])([H])[C@](O[H])(C(=O)N([H])[H])C1([H])[H],4.593
train_4306,[H][N-][C+]([H])OC1=C([H])C(N([H])[H])=NO1,1.7695
train_4307,[H]C(=O)C1=C(N([H])[H])N([H])C([H])=N1,7.6407
train_4308,[H]C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],4.1666
train_4309,[H]OC([H])([H])[C@]1([H])[C@]2([H])[NH2+]C(C([H])([H])[H])O[C@@]21[H],1.4912
train_4310,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C([H])=O,3.0946
train_4311,[H]OC([H])([H])C1=C([H])C(=O)N([H])[C@]1([H])C([H])([H])[H],5.9295
train_4312,[H]N([H])C(=O)[C@]12C([H])([H])[N@H+](C1([H])[H])[C@]2([H])C([H])([H])[H],3.1581
train_4313,[H]C([H])([H])[C@@]1([H])[N@H+]2C([H])([H])[C@]1(C#N)[C@@]2([H])C([H])([H])[H],2.5145
train_4314,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C#N)C1([H])[H],5.1408
train_4315,[H]C#CC1(C([H])=O)C([H])([H])C([H])=C([H])C1([H])[H],2.1779
train_4316,[H]OC1=N/N2\C(=C/1[H])OC([H])([H])C2([H])[H],2.975
train_4317,[H]N1N=C(C([H])([H])C([H])([H])[H])C(C([H])([H])C([H])([H])[H])=N1,0.5289
train_4318,[H]N([H])C(=O)[C@]([H])([N@H+]1C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H],3.4855
train_4319,[H]C([H])(C#N)C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],4.2743
train_4320,[H]C(=O)C([H])([H])C([H])([H])O[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.7482
train_4321,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31C([H])=O,2.42
train_4322,[H]OC1=C([H])C([H])=C(O[H])C(=O)O1,2.2589
train_4323,[H][C+]([NH2+][C@@]1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[H],2.7185
train_4324,[H]C(=O)[C@@]12[N@H+]3C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[H],2.9882
train_4325,[H]C(=O)N([H])/C(=N/C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],1.7819
train_4326,[H]O[C@@]1([H])[C@@]2([H])O[C@]1([H])[C@@]1([H])[N@H+](C([H])([H])[H])[C@@]21[H],2.4607
train_4327,[H][N-]C1O[C@]2([H])C([H])([H])O[C@@]1([H])[C@@]2([H])O[H],2.3501
train_4328,[H]N1C([H])([H])[C@@]12[C@@]1([H])C([H])([H])[N@@H+]3[C@@]1([H])[C@@]32[H],2.757
train_4329,[H]C1=C([H])[C@]([H])(OC([H])([H])[H])C(=O)N1[H],3.767
train_4330,[H]O[C@]12C([H])([H])[C@]3([H])[C@@]1([H])[C@@]2([H])[C@]31N([H])C1([H])[H],0.9529
train_4331,[H][N-][C+]([H])O[C@@]1([H])OC([H])([H])C([H])([H])C([H])=C1[H],4.1412
train_4332,[H][N-]C(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.4075
train_4333,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],1.0071
train_4334,[H]C(=O)[C@@]1([H])OC([H])([H])[C@]12OC2([H])[H],2.4856
train_4335,[H]C(=O)OC1=NN([H])C([H])=C1N([H])[H],5.2822
train_4336,[H]C1=C2OC([H])([H])C([H])([H])N2C(=O)O1,4.904
train_4337,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3C4(C([H])([H])C4([H])[H])[C@@]2([H])[C@@]31[H],1.3859
train_4338,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],1.5826
train_4339,[H]OC([H])([H])[C@]1([H])C([H])=C([H])[C@]2([H])N([H])[C@]2([H])C1([H])[H],1.1539
train_4340,[H]O[C@]1([H])C([H])([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.4759
train_4341,[H]C(=O)[C@]12C([H])=C([H])[C@]([H])(N1[H])C2([H])[H],3.2639
train_4342,[H]OC([H])([H])[C@]1(C([H])([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[C@]21[H],2.3454
train_4343,[H]N([H])C1=NC(C([H])([H])[H])=C(N([H])C([H])([H])[H])O1,2.359
train_4344,[H]O[C@]1([H])[C@]2(C([H])=O)N([H])C([H])([H])[C@@]21O[H],2.8489
train_4345,[H]C#CC1=NON=C1N([H])[H],4.6477
train_4346,[H]C([H])([H])[C@]1(C2=NON=N2)OC1([H])[H],2.8474
train_4347,[H]C1=C([H])[C@@]2([H])OC([H])([H])[C@]([H])(C2=O)C1([H])[H],2.789
train_4348,[H]N([H])C1[NH2+]C([H])([H])[C@@]([H])(C#N)C1=O,4.2415
train_4349,[H][N-]C1N([H])C(=O)N([H])C12C([H])([H])C2([H])[H],1.4506
train_4350,[H]O[C@@]([H])(C#CC([H])([H])OC([H])([H])C([H])([H])[H])C([H])([H])[H],2.5336
train_4351,[H]C#CC([H])([H])[C@@]1([H])OC([H])([H])[C@@]2([H])O[C@@]12[H],2.4376
train_4352,[H]C([H])([H])C(=O)[C@]1([H])[N@@H+]2C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],1.5078
train_4353,[H]O[C@@]12C([H])([H])O[C@]1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],0.8289
train_4354,[H]OC([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])[H],3.6162
train_4355,[H]C1=C([H])C(C([H])([H])[H])=C(C([H])([H])[H])C([H])=C1N([H])[H],1.3335
train_4356,[H]C#C[C@]12O[C@]([H])(C1([H])[H])[C@]21OC1([H])[H],0.2683
train_4357,[H]C1=NOC([C@]2([H])OC([H])([H])C2([H])[H])=N1,2.4934
train_4358,[H]C#CC([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])C#N,3.6389
train_4359,[H]C#C[C@]1([H])O[C@]1([H])C#CC([H])=O,2.6209
train_4360,[H]C(=O)N1[C@]2([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],3.8062
train_4361,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],3.103
train_4362,[H]OC1=C([H])N(C([H])=O)C([H])=N1,1.4957
train_4363,[H]C(=O)C([H])([H])N([H])C1=C([H])C([H])=NO1,5.3907
train_4364,[H]C#CC1[NH2+]C([H])([H])[C@]([H])(C#N)N1[H],3.1102
train_4365,[H]C1=C([H])C2(OC1=O)C([H])([H])OC2([H])[H],3.4656
train_4366,[H][N-]C1=C(C([H])([H])[H])C([H])=[N+]([H])C(=O)N1[H],2.2625
train_4367,[H]C1([H])[N@@H+]2[C@@]1([H])[C@]1([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]21[H],1.393
train_4368,[H]C#CC([H])(C#C[H])/C(=N/O[H])C([H])([H])[H],0.7333
train_4369,[H]OC1=NC([H])=NN1C(=O)C([H])([H])[H],2.9264
train_4370,[H]C1=NN2C(=O)C([H])([H])C([H])([H])C2=C1[H],4.8741
train_4371,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]2([H])[C@@]31[H],2.2342
train_4372,[H]OC([H])([H])[C@@]([H])(C#CC([H])=O)C([H])([H])C([H])([H])[H],2.9919
train_4373,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1(O[H])[C@]1([H])C([H])([H])[C@]21[H],2.2373
train_4374,[H]C1=C(NC([H])([H])[H])[N+]([H])=NN=C1N([H])[H],1.4429
train_4375,[H]O[C@]1([H])C(=O)C([H])([H])C(=O)C([H])=C1[H],4.2228
train_4376,[H]C1([H])C([H])([H])C12C([H])([H])[C@@]1([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@]23[H],0.3147
train_4377,[H]C1=C([H])[C@@]2([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]([H])([C@]14[H])[C@@]23[H],0.4706
train_4378,[H]C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC1([H])[H],3.8711
train_4379,[H]C(=O)N1C(=O)N([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],6.8595
train_4380,[H]OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],1.3593
train_4381,[H]C([H])([H])C([H])([H])[C@]1(C#N)[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],5.1906
train_4382,[H]OC([H])([H])[C@]([H])(C#CC([H])([H])[H])C1([H])C([H])([H])C1([H])[H],1.7934
train_4383,[H]N(C(=O)[C@]([H])(C#N)N([H])[H])C([H])([H])C([H])([H])[H],3.2433
train_4384,[H][N-][C@@H]1O[C@@]2([H])C([H])([H])[N@@H+]3C([H])([H])[C@@]2([H])[C@]13[H],3.5143
train_4385,[H]C([H])([H])OC(C#N)(C([H])([H])[H])C([H])([H])[H],4.7434
train_4386,[H]O[C@]1([H])[C@@]2([H])O[C@]3([H])C([H])([H])[C@]([H])(C2([H])[H])[C@]13[H],0.8169
train_4387,[H]OC([H])([H])[C@]1(C#N)[C@]([H])(O[H])[C@]1([H])O[H],5.8916
train_4388,[H]OC([H])([H])[C@]1([H])C([H])=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.3662
train_4389,[H]C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC1([H])[H],1.19
train_4390,[H]C1=C([H])[C@@]2([H])[C@@]3([H])C(=O)[C@]1([H])[C@@]23C([H])([H])[H],3.5304
train_4391,[H]C#C[C@]1([H])C([H])=C2C([H])([H])O[C@]2([H])C1([H])[H],1.2207
train_4392,[H]O[C@]12[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]1(O[H])C([H])([H])[C@@]21[H],2.1862
train_4393,[H]C#C[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,3.2324
train_4394,[H]C#CC([H])([H])[C@@]([H])(/C(=N/O[H])C([H])([H])[H])C([H])([H])[H],0.8545
train_4395,[H]C1=NC(N2C([H])([H])C2([H])[H])=C(C([H])([H])[H])N1[H],2.8573
train_4396,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]21[H],1.6679
train_4397,[H]C#CC(=O)N1C([N-][H])C([H])([H])C1([H])[H],1.0012
train_4398,[H]N1C([H])([H])[C@]1([H])[C@]([H])(C#N)[NH+](C([H])([H])[H])C([H])([H])[H],3.0976
train_4399,[H]OC([H])([H])[C@]12[N@H+]([C@@]([H])(C([H])([H])[H])C1([H])[H])[C@]2([H])C([H])([H])[H],2.5788
train_4400,[H]O/N=C(\C([H])([H])[H])[C@@]1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],1.3437
train_4401,[H]C(=O)[C@@]([H])(C(=O)OC([H])([H])[H])N([H])C([H])([H])[H],2.7824
train_4402,[H]O[C@]12C([H])([H])O[C@]([H])(OC1([H])[H])[C@]2([H])C([H])([H])[H],1.8904
train_4403,[H]O/N=C(\C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.5175
train_4404,[H]C#C[C@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],1.5453
train_4405,[H][N-]C1[N@H+](C([H])([H])[H])[C@]2([H])C([H])([H])O[C@]12C([H])([H])[H],3.9811
train_4406,[H]C1([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],1.3665
train_4407,[H]C1([H])C([H])([H])C12OC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C2([H])[H],1.1378
train_4408,[H][N-]C1C(=O)C([H])([H])C([H])([H])N1C([H])=O,5.6403
train_4409,[H]O[C@@]([H])(C([H])([H])C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.3404
train_4410,[H]N([H])C(=O)[C@]1(C#N)N([H])C([H])([H])C1([H])[H],3.0132
train_4411,[H]C(=O)[C@]([H])(OC([H])([H])[H])C(F)(F)F,3.1247
train_4412,[H]C1=NC([H])=C([H])/C2=N/O/N=C\12,1.991
train_4413,[H]C1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C#N)[C@@]12[H],4.246
train_4414,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C([H])[C@]21[H],1.3057
train_4415,[H]C#CC(=O)[C@]([H])(O[H])C(=O)N([H])[H],5.9137
train_4416,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],0.0585
train_4417,[H]C([H])([H])C#C[C@@]([H])(C#N)C1([H])C([H])([H])C1([H])[H],4.2387
train_4418,[H]C#C[C@]1(O[H])[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]21[H],2.0066
train_4419,[H]C1=C([H])[C@]2([H])O[C@](C([H])([H])[H])(C1=O)C2([H])[H],3.2318
train_4420,[H]C#CC([H])([H])C1=C([H])N([H])N=C1C([H])([H])[H],2.0684
train_4421,[H][N-][C@H]1O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.1082
train_4422,[H]N([H])C(=O)C([H])([H])C#CC1([H])C([H])([H])C1([H])[H],4.2314
train_4423,[H]C(=O)[C@]1([H])[C@]2([H])[C@@]1([H])[C@]1([H])C([H])([H])O[C@]21[H],3.9892
train_4424,[H]OC1(C2=C([H])N=C([H])N2[H])C([H])([H])C1([H])[H],2.6432
train_4425,[H]C1=NC([H])=C(F)C(N([H])[H])=C1N([H])[H],3.4813
train_4426,[H]/N=C(\C#N)N([H])C([H])([H])C([H])([H])C([H])([H])[H],3.4501
train_4427,[H]O[C@]12C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C3([H])[H],1.4004
train_4428,[H]O[C@@]([H])(C1=C([H])N=C(C([H])([H])[H])N1[H])C([H])([H])[H],2.1593
train_4429,[H]O[C@@]12C([H])([H])O[C@@](C([H])([H])[H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],1.2406
train_4430,[H]C([H])([H])N(C(=O)N1C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H],3.1223
train_4431,[H]O[C@@]12C([H])=C(C([H])=O)C([H])([H])[C@]1([H])C2([H])[H],3.7653
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train_4433,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])[C@]1(C#N)N([H])C1([H])[H],4.8162
train_4434,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])O[C+]([H])[NH2+]C([H])([H])[H],2.98
train_4435,[H]C(=O)N1C(=O)C([H])=NC([H])=C1[H],1.5076
train_4436,[H]N([H])[C@@]([H])(C#N)[C@@]12O[C@]1([H])C([H])([H])C2([H])[H],1.0988
train_4437,[H]C(=O)N([H])C([H])([H])C#CC([H])([H])[H],4.0123
train_4438,[H]C1([H])C([H])([H])C1([H])[C@]1([H])[C@]([H])(C#N)[C@]1([H])C([H])([H])[H],4.1116
train_4439,[H][N-][C+]([H])OC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],1.8912
train_4440,[H]O[C@@]1([H])[C@]2([H])[N@@H+]3[C@]([H])(C([H])=O)[C@@]1([H])[C@@]32[H],1.4199
train_4441,[H]C#C[C@@](C([H])=O)(C([H])([H])[H])C([H])([H])OC([H])([H])[H],3.2527
train_4442,[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.2657
train_4443,[H]C1=NC([H])([H])[C@]2(OC2([H])[H])C([H])([H])O1,2.9163
train_4444,[H]OC([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])O[H],2.4088
train_4445,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.1506
train_4446,[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])[C@]1([H])[NH+]1C([H])([H])C1([H])[H],1.5365
train_4447,[H]OC1=C([H])N([H])C(N([H])[H])=C1C([H])([H])C([H])([H])[H],2.1036
train_4448,[H]C#CC1(OC([H])([H])[H])C23([H])OC12([H])C3([H])[H],1.7834
train_4449,[H]C#CC#CC([H])([H])C1([H])C([H])([H])C1([H])[H],1.2528
train_4450,[H]C#C[C@](O[H])(C([H])([H])[H])C(F)(F)F,1.5467
train_4451,[H]C1([H])OC([H])([H])C1([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.0429
train_4452,[H]O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.2986
train_4453,[H]C1=C(N([H])[H])C(N([H])[H])=C(N([H])[H])O1,0.2012
train_4454,[H][C+]([NH2+]C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])[H],2.8928
train_4455,[H]C([H])([H])[N@@H+]1[C@@]2([H])[C@]3([H])C(=O)[C@@]2(C([H])([H])[H])[C@]13[H],2.8261
train_4456,[H]C1=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])N([H])[C@@]12[H],1.3504
train_4457,[H]C(=O)[C@@]1([H])O[C@@]2([H])C(=O)N([H])[C@@]12[H],5.7696
train_4458,[H]C1=NN=C([H])N1C([H])([H])C(=O)N([H])[H],8.7198
train_4459,[H]OC([H])([H])C1=NC(C([H])([H])C([H])([H])[H])=NN1[H],3.3245
train_4460,[H]C#CC1=NC([H])=C(C([H])([H])C([H])([H])[H])O1,2.2132
train_4461,[H][N-]C1O[C@@]([H])([C@]2([H])N([H])C2([H])[H])OC1([H])[H],1.8389
train_4462,[H]O[C@@]1(C([H])([H])[H])C(=O)N([H])C1([H])[H],2.5062
train_4463,[H]O[C@]1([H])C(=O)C([H])([H])OC([H])([H])[C@]1([H])O[H],3.2277
train_4464,[H]C#C[C@]12O[C@@]1([H])C([H])([H])[C@@]1([H])N([H])[C@]12[H],3.1755
train_4465,[H]C#C[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],1.4004
train_4466,[H]C#CC([H])([H])[C@]1([H])OC([H])=NC([H])([H])C1([H])[H],2.0755
train_4467,[H]OC([H])([H])[C@]1(C#N)N([H])C([H])([H])[C@]1([H])N([H])[H],5.7367
train_4468,[H]/C(=N\C([H])([H])[H])N(C(=O)OC([H])([H])[H])C([H])([H])[H],1.5769
train_4469,[H]N([H])C1=NON=C1C([H])([H])C([H])([H])[H],4.6685
train_4470,[H]C1=NN=NN1C1(C([H])([H])[H])C([H])([H])C1([H])[H],5.9248
train_4471,[H][N-][C+]([H])OC([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H],1.12
train_4472,[H][N-]C1C(=O)[C@]2([H])O[C@]2([H])C([H])([H])N1[H],5.7918
train_4473,[H]C([H])([H])[C@@]1([H])[N@H+]2C([H])([H])[C@]3([H])[C@@]2([H])[C@]13C#N,3.2492
train_4474,[H]C1=C([H])N([H])C(C#N)=C1N([H])[H],4.3809
train_4475,[H]N([H])[C@@]([H])(C#N)C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],4.7494
train_4476,[H]C(=O)N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C#N,5.4676
train_4477,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])O[H],2.1822
train_4478,[H]C#C[C@]12C(=O)N([H])[C@]([H])(C1([H])[H])C2([H])[H],3.8434
train_4479,[H]C1([H])OC(=O)[C@]2([H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],3.1723
train_4480,[H]C1=C([H])[C@]2([H])C([H])([H])[C@@]3(O[C@@]3([H])C1([H])[H])C2([H])[H],2.0947
train_4481,[H]O[C@]1([H])C([H])([H])[C@]12C13([H])OC21([H])[C@@]3([H])C([H])([H])[H],2.8582
train_4482,[H]C(=O)N1C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],4.1059
train_4483,[H]C1([H])O[C@@H]2[NH2+][C@]3([H])[C@]([H])(C([H])([H])[H])[C@]3([H])[C@@]21[H],3.4229
train_4484,[H]C1([H])OC(=O)[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])O1,3.4199
train_4485,[H]C1=N[C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O1)[C@]2([H])C([H])([H])[H],2.1993
train_4486,[H]N(C(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])C#N,4.1541
train_4487,[H]C(=O)[C@]1(OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.8401
train_4488,[H]C1=NC([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])O1,2.2815
train_4489,[H]C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[N@H+]3[C@]2([H])[C@@]13[H],1.9884
train_4490,[H]C#C[C@@]12C([H])([H])[C@@]3([H])[C@@]([H])(C1([H])[H])[C@]32O[H],1.2491
train_4491,[H]O[C@@]([H])(C#N)[C@]([H])(O[H])C(=O)N([H])[H],4.9783
train_4492,[H]C1=NN([H])N=C1[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.4273
train_4493,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@]([H])(C#N)[C@@]2([H])[C@@]31[H],5.1898
train_4494,[H]C1([H])N2C(=O)OC([H])([H])[C@@]2([H])C([H])([H])C1([H])[H],4.9982
train_4495,[H]C([H])([H])O[C@@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.0586
train_4496,[H]C(=O)C(=O)C1=C([H])C([H])([H])C([H])([H])C1([H])[H],2.2889
train_4497,[H]C(=O)C(=O)OC([H])([H])[C@]1([H])OC1([H])[H],2.8086
train_4498,[H]C(=O)N1C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],4.2277
train_4499,[H]OC1=C([H])C(C([H])([H])[H])=NC(F)=C1[H],2.6483
train_4500,[H]O[C@@]1([H])C([H])([H])[C@]12C(=O)N([H])C([H])([H])C2([H])[H],2.7624
train_4501,[H]C#C[C@@]1(C([H])([H])[H])[N@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.7578
train_4502,[H]C(=O)[C@]12N([H])[C@@]1([H])[C@@]1([H])N([H])[C@]12[H],2.8945
train_4503,[H]C#CC1=NON=C1C([H])=O,4.0515
train_4504,[H]O[C@@]([H])(C#N)C(=O)[C@]([H])(O[H])C([H])([H])[H],2.2594
train_4505,[H]C1([H])C(=O)[C@]([H])(C([H])([H])[NH+]2C([H])([H])C2([H])[H])C1([H])[H],2.75
train_4506,[H]C#C[C@]12C(=O)[C@](O[H])(C1([H])[H])C2([H])[H],1.5519
train_4507,[H]C#CC([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],1.4044
train_4508,[H]C(=O)C1=C(N([H])[H])N(C([H])([H])[H])C([H])=N1,7.9809
train_4509,[H]OC([H])([H])[C@]1([H])[N@H+](C([H])([H])[H])[C@]1([H])[C@]1([H])OC1([H])[H],2.6253
train_4510,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]12[H],0.2284
train_4511,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12OC2([H])[H],1.805
train_4512,[H]C1([H])[C@]2([H])[C@@]1([H])[C@]1([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@@]1([H])C3([H])[H],0.1973
train_4513,[H]C1=C(C([H])([H])[H])N(C([H])([H])[H])C(N([H])[H])=C1C([H])([H])[H],1.077
train_4514,[H]C(=O)N([H])C1=NOC(=O)O1,5.326
train_4515,[H]C1([H])O[C@]2([H])[C@@]3([H])C([H])([H])OC([H])([H])[C@@]23O1,1.1182
train_4516,[H]C(=O)[C@@]1([H])[C@@]2([H])O[C@@]([H])(C#N)[C@]21[H],5.4857
train_4517,[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],3.9724
train_4518,[H]C#CC1=C([H])C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.1152
train_4519,[H]OC1=C([H])OC(C([H])=O)=N1,2.8455
train_4520,[H]C([H])([H])[N@@H+]1[C@]2([H])C(=O)[C@@]1([H])[C@]2([H])C#N,2.2439
train_4521,[H]OC([H])([H])[CH+]1OC([NH2+]C([H])([H])[H])O[C+]1[H],2.2054
train_4522,[H]OC([H])([H])C#CC([H])([H])C(=O)C([H])([H])[H],1.4808
train_4523,[H]O[C@]12C([H])([H])[C@]3([H])[N@H+](C([H])([H])[H])[C@]([H])(C1([H])[H])[C@@]32[H],1.5858
train_4524,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])O[C@@]1([H])C#N,4.4165
train_4525,[H][C+]1[NH2+][C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]3(C([H])([H])[H])O1,2.1353
train_4526,[H]C1([H])O[C@@]1([H])C([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.6799
train_4527,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])[C@]1([H])[C@@]1([H])[C@]2([H])[C@@]31[H],0.0988
train_4528,[H]C#CC([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H],0.7243
train_4529,[H]C1=C(C([H])([H])[H])C(C([H])([H])[H])=C([H])C(=O)O1,5.2728
train_4530,[H]OC1=C([H])N([H])C(N([H])[H])=C1OC([H])([H])[H],1.9093
train_4531,[H]C(=O)OC1=C([H])N([H])N=C1[H],3.9091
train_4532,[H]O[C@]1([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C12C([H])([H])C2([H])[H],2.3653
train_4533,[H]C1([H])O[C@@]2([H])[C@@]([H])(C1([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],1.5609
train_4534,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C(=O)C#N,4.567
train_4535,[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]12O[H],1.9462
train_4536,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.4645
train_4537,[H]C(=O)OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],4.1233
train_4538,[H]/C(=N\C([H])([H])[H])N1C([H])([H])[C@@]1([H])C#N,2.4044
train_4539,[H]C(=O)[C@]1([H])N([H])[C@]1([H])C([H])([H])C#CC([H])([H])[H],3.4437
train_4540,[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])O1,2.0875
train_4541,[H]C1=NC(N([H])[H])=NC(N([H])C([H])([H])[H])=N1,2.2964
train_4542,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@]23C([H])([H])[H],0.4379
train_4543,[H]OC1=C(N([H])[H])N([H])C(C([H])([H])[H])=C1N([H])[H],2.1454
train_4544,[H]O[C@@]12C(=C([H])C(=O)C1([H])[H])C([H])([H])C2([H])[H],2.8522
train_4545,[H]C([H])([H])C#CC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.8179
train_4546,[H]C1=NN([H])C(N([H])C(=O)C([H])([H])[H])=C1[H],4.6832
train_4547,[H]O[C@]12C([H])([H])[C@]3([H])O[C@]([H])(C1([H])[H])[C@@]2([H])C3([H])[H],1.0254
train_4548,[H]C#CC([H])([H])C1=C([H])N=C([H])O1,1.5673
train_4549,[H]C(=O)C(=O)[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.0995
train_4550,[H]OC1=NC(C([H])([H])C([H])([H])[H])=C(O[H])N1[H],1.2467
train_4551,[H]N1N=NC(C([H])([H])C([H])([H])C([H])([H])[H])=N1,1.9929
train_4552,[H]C([H])([H])C#CC([H])([H])[C@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],1.3585
train_4553,[H]O[C@]1(C#N)C(=O)O[C@]1([H])C([H])([H])[H],3.4951
train_4554,[H]C([H])(C#N)OC([H])([H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],2.7959
train_4555,[H]N1C([H])([H])[C@]2([H])O[C@]3([H])[C@@]1([H])C(=O)[C@@]32[H],2.3472
train_4556,[H]C1=C([H])[C@]2([H])O[C@]2(C([H])([H])[H])C12C([H])([H])C2([H])[H],1.8956
train_4557,[H]C([H])([H])OC([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],2.9656
train_4558,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.6122
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train_4561,[H]C(=O)[C@@]12N([H])C(=O)[C@]1([H])OC2([H])[H],2.3565
train_4562,[H]OC([H])([H])C([H])([H])NC1=[N+]([H])C([H])=C([H])O1,5.2312
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train_4564,[H]C([H])(C#N)[C@@]1([H])O[C@@]1([H])[C@]1([H])OC1([H])[H],5.6781
train_4565,[H][N-]C1O[C@]2([H])C([H])([H])[C@](C([H])([H])[H])(O1)C2([H])[H],4.6859
train_4566,[H]OC([H])([H])C(=O)N([H])/C([H])=N/C([H])([H])[H],2.3786
train_4567,[H]C#CC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.737
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train_4569,[H]C1([H])[N@@H+]2[C@]3([H])[C@@]4([H])OC([H])([H])[C@]3([H])[C@@]4([H])[C@@]21[H],1.0706
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train_4574,[H]OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,4.4178
train_4575,[H]C1([H])C(=O)[C@@]2([H])N1C(=O)C([H])([H])C2([H])[H],2.4135
train_4576,[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],1.501
train_4577,[H]C1=NOC2=C1/C([H])=C(/C([H])([H])[H])N2[H],4.0995
train_4578,[H]O[C@@]1(C([H])([H])[H])C(=O)N([H])C([H])([H])C1=O,3.4983
train_4579,[H]C(=O)C1=C(C([H])([H])[H])N([H])N=C1[H],5.1757
train_4580,[H]C1([H])O[C@]2([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H],1.5207
train_4581,[H]O[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])[NH2+][C@@H]1N([H])[H],1.3275
train_4582,[H][C+]1[NH2+][C@@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(O1)[C@]2([H])C([H])([H])[H],1.8921
train_4583,[H]O[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])C(=O)C1([H])[H],3.1673
train_4584,[H]C1([H])O[C@@]23[C@@]4([H])C([H])([H])[C@]2([H])[C@@]4([H])C([H])([H])[C@]13[H],1.7861
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train_4586,[H]C1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])O1,1.1683
train_4587,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])C2([H])[H],1.1868
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train_4589,[H]N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C#N,4.8654
train_4590,[H]C(=O)[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]23[H],3.1908
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train_4592,[H]C#CC(=O)[C@]1([H])N([H])[C@]1([H])C([H])([H])C([H])([H])[H],3.8732
train_4593,[H]C([H])([H])[C@]1([H])OC([H])([H])[C@]12[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.899
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train_4595,[H]O[C@]1([H])[C@]2(O[H])C([H])([H])[C@@]3([H])[C@]2(O[H])[C@@]13[H],1.3533
train_4596,[H]O[C@]1([H])C([H])([H])O[C@@]1(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],2.2031
train_4597,[H]O[C@@]1(C([H])=O)[C@@]2(C([H])([H])[H])N([H])[C@]1([H])C2([H])[H],2.4131
train_4598,[H]OC1=C([H])N=C([H])N=N1,1.6498
train_4599,[H]C1([H])[C@]2([H])[C@@]3([H])O[C@]2([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@@]32[H],1.7912
train_4600,[H]OC([H])([H])[C@]12N([H])[C@@]1([H])C([H])([H])[C@]21OC1([H])[H],1.228
train_4601,[H][N-][C@@H]1OC([H])([H])C234OC2([H])(C3([H])[H])[C@@]14[H],3.6253
train_4602,[H]OC([H])([H])[C@]1([H])OC2(C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],2.5435
train_4603,[H]C#C[C@]([H])(OC([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],3.7933
train_4604,[H]C1=C2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H],0.3341
train_4605,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.0574
train_4606,[H]C#C[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H],0.7682
train_4607,[H]N(C(=O)N1[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H])C([H])([H])[H],3.3029
train_4608,[H]OC([H])([H])[C@@]12[N@H+]3[C@@]([H])([C@]1([H])C([H])([H])[H])[C@@]3([H])C2([H])[H],1.0768
train_4609,[H]C1([H])C(=O)[C@]2([H])[C@@]3([H])[N@@H+]4[C@@]3([H])[C@@]1([H])[C@@]42[H],1.8333
train_4610,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]([H])(N([H])C1=O)C2([H])[H],4.2959
train_4611,[H]C([H])([H])C1(C#N)OC([H])([H])C([H])([H])O1,3.4347
train_4612,[H]O[C@]1([H])[C@@]2(C([H])=O)N([H])C([H])([H])[C@@]12C([H])([H])[H],2.8695
train_4613,[H]C1=C2N(N=N1)C([H])([H])C21C([H])([H])C1([H])[H],5.4887
train_4614,[H]C(=O)C(C(=O)C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.3868
train_4615,[H]N([H])C1(C([H])([H])C#N)C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],3.639
train_4616,[H][N-]C1OC([H])([H])[C@]([H])(C([H])([H])[H])[N@@H+]2C([H])([H])[C@]12[H],2.7148
train_4617,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C1=O,2.8725
train_4618,[H][N-]C1N([H])C([H])([H])C(=O)[C@@]1([H])O[H],4.9292
train_4619,FC(F)(F)C1=NON=N1,0.4014
train_4620,[H]C1([H])O[C@@]1([H])[C@@]12[N@H+]3C([H])([H])[C@]1([H])[C@]2([H])C3([H])[H],2.4599
train_4621,[H][N-][C@H]1O[C@@]2([H])[C@]1(O[H])[C@@]2(O[H])C([H])([H])[H],1.6608
train_4622,[H]OC([H])([H])[C@@]1([H])[C@@]([H])(O[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],2.1492
train_4623,[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])N=C(C([H])([H])[H])N1[H],3.2608
train_4624,[H]OC([H])([H])[C@]1([H])C(C([H])=O)=C([H])C([H])([H])C1([H])[H],2.7095
train_4625,[H]N1C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1(C#N)C([H])([H])[H],3.2484
train_4626,[H]C([H])([H])[NH2+]C(O[C@]([H])(C#N)C([H])([H])[H])C([H])([H])[H],4.587
train_4627,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.0908
train_4628,[H]C1([H])OC([H])([C@]2([H])OC([H])([H])C2([H])[H])OC1([H])[H],2.0868
train_4629,[H]C#C[C@]([H])(O[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C1([H])[H],2.7427
train_4630,[H]C(=O)[C@]([H])(C(=O)N([H])[H])[NH+]1C([H])([H])C1([H])[H],3.1317
train_4631,[H]OC([H])([H])C1(O[H])C([H])([H])N(C([H])=O)C1([H])[H],5.2995
train_4632,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]12OC(=O)C2([H])[H],4.9346
train_4633,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.3682
train_4634,[H]C#C[C@@]1(C([H])([H])[H])OC([N-][H])OC1([H])[H],4.2292
train_4635,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]([H])(C1([H])[H])C([H])([H])C2([H])[H],1.3566
train_4636,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.1504
train_4637,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@]2([H])[C@@]1([H])O[C@]2([H])C([H])([H])[H],0.9718
train_4638,[H]C(=O)C1=C([H])C([H])=NO1,4.4753
train_4639,[H]OC1=NC(=O)C(C([H])([H])[H])=C([H])O1,3.3742
train_4640,[H]C([H])([H])C1(C([H])([H])[H])N2C(=O)[C@@]3([H])[C@]2([H])[C@@]13[H],4.1631
train_4641,[H]C1=NC(OC([H])([H])[H])=C([H])C(=O)N1[H],4.0942
train_4642,[H]OC([H])([H])[C@]1([H])N([H])C(=O)C(=O)C1([H])[H],6.5826
train_4643,[H]C(=O)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.8235
train_4644,[H]C1=C([H])N(C([H])([H])[H])C([H])=C1N1C([H])([H])C1([H])[H],2.2566
train_4645,[H]OC([H])([H])[C@@]1(C([H])([H])[C@]([H])(O[H])C([H])([H])[H])N([H])C1([H])[H],3.9315
train_4646,[H]N1[C@]2(C([H])([H])[H])[C@@]3([H])O[C@](C([H])([H])[H])(C3([H])[H])[C@]12[H],1.3853
train_4647,[H][N-]C1N=C(N([H])[H])[CH+](C([H])([H])[H])[C+]([H])O1,6.1009
train_4648,[H]C(=O)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],3.0222
train_4649,[H]C1=NC(=O)C([H])=NO1,2.4177
train_4650,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])O[C@@]([H])(C2([H])[H])C1([H])[H],2.7641
train_4651,[H]C1([H])C([H])([H])C1([H])[C@@]12O[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],1.4216
train_4652,[H]C#C[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],1.2375
train_4653,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])OC1([H])[H],2.7822
train_4654,[H]ON[C@@H]1[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]13[H],1.2604
train_4655,[H]C#CC(=O)[C@]1([H])C([H])([H])[C@]1(O[H])C([H])([H])[H],2.0021
train_4656,[H]C#C[C@]1(C([H])([H])O[H])C([H])([H])[C@@]1([H])O[H],2.5112
train_4657,[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])OC1([H])[H],1.67
train_4658,[H]C(=O)N1C([H])([H])[C@@]1([H])[C@]1([H])N([H])C1([H])[H],3.3681
train_4659,[H]O[C@@]12C([H])([H])O[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]3([H])C2([H])[H],1.2073
train_4660,[H][N-]C1O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])O1,4.1985
train_4661,[H]O[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@@]1([H])[C@@]32[H],0.7503
train_4662,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])[C@]31C([H])([H])[H],1.2028
train_4663,[H]O[C@]1([H])C([H])([H])C([H])([H])OC([H])=N[C@]1([H])C([H])([H])[H],3.2855
train_4664,[H]OC1=C([H])C([H])=NC(N([H])[H])=C1[H],2.8964
train_4665,[H]C([H])([H])C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],2.1651
train_4666,[H][N-][C@@H]1O[C@@]2([H])C([H])([H])[C@@]3([H])[C@]1([H])O[C@@]23[H],3.6313
train_4667,[H]C([H])([H])O[C@]12O[C@]([H])(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],1.4482
train_4668,[H]C(=O)[C@]1([H])C(=O)OC([H])([H])C1([H])[H],3.5785
train_4669,[H]N([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]1(C#N)OC([H])([H])[H],4.4282
train_4670,[H]C(=O)[C@]1([H])O[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.7841
train_4671,[H]C1=NC(=O)C(N([H])C([H])([H])[H])=NO1,2.4547
train_4672,[H]C1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])C([H])([H])O[C@@]13[C@@]24[H],1.483
train_4673,[H]C#CC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],0.6609
train_4674,[H]N([H])C(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],3.2686
train_4675,[H][C+]1[NH2+][C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,1.3446
train_4676,[H]O[C@@]1([H])[C@@]2(C#N)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]21[H],4.9247
train_4677,[H]C([H])([H])OC([H])([H])C1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.9562
train_4678,[H][N-][C+]([H])OC1=C([H])N=C(N([H])[H])O1,2.6627
train_4679,[H][N-]C1=NNN([H])C(=O)N=C1[H],1.688
train_4680,[H]C([H])([H])[C@]1([H])O[C@@]([H])(C#CC#N)C1([H])[H],5.4795
train_4681,[H]O[C@]12[C@@]3([H])N([H])[C@@]3([H])[C@]3([H])C14([H])OC324[H],2.4653
train_4682,[H]C1=C(OC([H])([H])C([H])([H])[H])N([H])N=C1N([H])[H],2.8998
train_4683,[H]C(=O)N([H])C1[NH2+][C@@]2([H])C([H])([H])[C@@]2([H])C1([H])[H],5.1129
train_4684,[H]O[C@@]1([C@]2([H])OC2([H])[H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],1.4173
train_4685,[H]C(=O)N1C(C([H])([H])[H])=C([H])C([H])=C1C([H])([H])[H],2.2896
train_4686,[H]C1=C([H])N([H])[C@@H](/[N+]([H])=C(\[H])N([H])[H])C1=O,6.5706
train_4687,[H]O[C@@]1([H])C(=O)C([H])([H])N([H])C12C([H])([H])C2([H])[H],2.0897
train_4688,[H]C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H],1.4832
train_4689,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]21N([H])C1([H])[H],0.8156
train_4690,[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H],2.9941
train_4691,[H]O[C@]1([H])[C@]([H])(C([H])([H])C#N)O[C@]1([H])C([H])([H])[H],4.6815
train_4692,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])N([H])C(=O)C1([H])[H],3.5789
train_4693,[H][N-][C+]([H])OC(=O)C#CC([H])([H])C([H])([H])[H],2.2243
train_4694,[H]O[C@@]12C([H])([H])C([H])([H])O[C@]1([H])[C@]2([H])C([H])([H])[H],1.4155
train_4695,[H]C1([H])OC([H])([H])C12C([H])([H])[C@]2([H])C#N,3.9167
train_4696,[H]OC([H])([H])[C@]([H])(O[H])[C@]1(C([H])([H])[H])[N@@H+](C([H])([H])[H])C1([H])[H],3.3546
train_4697,[H]O[C@]1([H])C([H])=C([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[H],1.6864
train_4698,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])OC1([H])[H],0.5423
train_4699,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]2([H])[C@]13[H],2.7545
train_4700,[H]O[C@@]12C([H])([H])C(=O)[C@]1([H])N([H])C2([H])[H],3.5705
train_4701,[H]C1([H])[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@]34[H],0.1686
train_4702,[H]N1[C@]([H])(C#N)[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],5.2516
train_4703,[H]C([H])([H])[N@@H+]1C([H])([H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],2.8569
train_4704,[H]C1=NC([H])([H])C([H])([H])N=C(OC([H])([H])[H])N1[H],2.2478
train_4705,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C#N,4.67
train_4706,[H]N1C([H])([H])[C@]12C(=O)C([H])([H])[C@@]1([H])C([H])([H])[C@@]21[H],2.2237
train_4707,[H]C1([H])[C@]2([H])O[C@]3(C([H])([H])C#N)[C@@]1([H])[C@]23[H],4.9544
train_4708,[H]C([H])([H])C1(C([H])([H])[H])OC2(C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],1.3944
train_4709,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.0418
train_4710,[H]C1=C([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@@]2([H])C1([H])[H],1.4309
train_4711,[H]C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.9799
train_4712,[H]C(=O)N([H])C1=C(N([H])[H])N=NN1[H],4.6669
train_4713,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])O[C@@]1([H])C([H])([H])[H],2.4167
train_4714,[H]C(=O)C([H])([H])[C@]1([H])[N@H+](C2([H])C([H])([H])C2([H])[H])C1([H])[H],2.2832
train_4715,[H]C(=O)N1N=C(OC([H])([H])[H])N=C1[H],4.152
train_4716,[H]C([H])([H])[C@@]1([H])O[C@]23C([H])([H])[N@H+](C([H])([H])[C@]21[H])C3([H])[H],1.434
train_4717,[H]C#CC1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],2.4144
train_4718,[H]OC1=C([H])N=C(OC([H])([H])[H])N1C([H])([H])[H],1.6396
train_4719,[H]O/N=C(\C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],1.3356
train_4720,[H]C(=O)C([H])([H])C(=O)[C@]1([H])N([H])C1([H])[H],1.2007
train_4721,[H]C(=O)OC([H])([H])C(=O)C([H])([H])C([H])([H])[H],5.8007
train_4722,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.0823
train_4723,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],1.4452
train_4724,[H]C([H])([H])OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],1.0355
train_4725,[H]C#C[C@@]12[C@]3([H])[C@@]4([H])[C@@]([H])([C@@]31[H])[C@]42O[H],1.3458
train_4726,[H]C(=O)C([H])([H])[C@]1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])O1,3.884
train_4727,[H]C#C[C@]1([H])[C@]2([H])[C@@]3([H])[C@]2([H])[C@@]2([H])[C@]1([H])[C@@]32[H],0.8577
train_4728,[H]C(=O)OC([NH2+]C([H])([H])[H])C([H])([H])C([H])=O,1.5332
train_4729,[H]O[C@@]1([H])C([H])([H])[C@]12OC([H])=NC([H])([H])C2([H])[H],2.889
train_4730,[H]N([H])[C@H]1[NH2+]C([H])([H])[C@]23O[C@]12C([H])([H])C3([H])[H],2.1616
train_4731,[H]C#CC(C#C[H])(OC([H])([H])[H])C([H])=O,2.7765
train_4732,[H]C(=O)[C@@]1(C([H])([H])C([H])([H])OC([H])([H])[H])OC1([H])[H],1.625
train_4733,[H]C1=NC2=C(O1)C([H])([H])/C(C([H])([H])[H])=C\2[H],2.3183
train_4734,[H]ON[C@@H]1C([H])([H])[C@@]([H])(O[H])[C@@]1([H])O[H],2.1986
train_4735,[H]OC([H])([H])[C@]12[N@@H+]3C([H])([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@]34[H],1.6908
train_4736,[H]C(=O)[C@]1(C([H])([H])C#N)OC([H])([H])C1([H])[H],6.0557
train_4737,[H]O[C@]1([H])C([H])([H])[C@@]12OC([H])([H])[C@]2([H])C([H])([H])[H],1.5334
train_4738,[H]C1=C([H])[C@]2([H])[C@]([H])(N([H])C1([H])[H])[C@]2([H])C#N,4.6107
train_4739,[H]C#C[C@@]([H])(C#CC([H])([H])C([H])([H])[H])C([H])=O,2.7173
train_4740,[H]C#CC([H])([H])[C@@]1(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.9904
train_4741,[H]C#C[C@]1([H])[N@H+]2[C@]3([H])[C@@]2([H])C([H])=C([H])[C@@]31[H],1.6429
train_4742,[H]N([H])[C@]1([H])[C@]([H])(C#N)[C@]2([H])O[C@@]21[H],4.2818
train_4743,[H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[H],1.505
train_4744,[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]1([H])O[H],2.7163
train_4745,[H]C#CC([H])([H])C([H])([H])C1=NON=C1[H],3.2196
train_4746,[H]OC([H])([H])[C@]1([H])[C@]2([H])C(=O)C([H])([H])[C@@]21C([H])([H])[H],3.1153
train_4747,[H]O[C@]([H])(C([H])([H])OC([H])([H])[H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],1.7963
train_4748,[H]C1=C(N([H])[H])C(N([H])[H])=C(C#N)O1,6.0588
train_4749,[H]O[C@](C(=O)N([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],2.4013
train_4750,[H]C([H])([H])[N@@H+]1C([H])([H])[C@@]12C([H])([H])C([H])([H])O[C@]2([H])C([H])([H])[H],1.303
train_4751,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.3561
train_4752,[H]C#CC([H])([H])[NH2+]C1OC([H])([H])[C@]1([H])C([H])([H])[H],2.7899
train_4753,[H]OC1([C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],2.2421
train_4754,[H]O[C@]1([H])C([H])([H])C([H])=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.1568
train_4755,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])=C([H])[C@@]2([H])C([H])([H])[C@@]12[H],1.5058
train_4756,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]1([H])C2=O,3.5725
train_4757,[H]N1[C@]2([H])[C@@]3([H])[NH+](C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])[C@@]13[H],1.4122
train_4758,[H]C1=NC([H])([H])[C@@]2([H])C([H])([H])OC([H])([H])[C@]2([H])O1,0.4863
train_4759,[H]C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.0834
train_4760,[H][N-]C1O[C+]([H])[CH+](C([H])([H])[H])N=C1F,3.7517
train_4761,[H]O[C@]1([H])C([H])([H])C([H])=C([H])[C@@]1(OC([H])([H])[H])C([H])([H])[H],2.3954
train_4762,[H]O[C@]([H])(C(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],2.9629
train_4763,[H]C1([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],0.1555
train_4764,[H][C-]1[C@H]2C([H])([H])C([H])([H])[C@]34C([H])([H])[N@H+]([C@@]23[H])[C@]14[H],2.7336
train_4765,[H]C1([H])OC([H])([H])[C@@]23C([H])([H])C([H])([H])[C@]2(C1([H])[H])C3([H])[H],0.9773
train_4766,[H]N1[C@@]2([H])C([H])([H])O[C@@]3(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]12[H],1.693
train_4767,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@@]13OC([H])([H])[C@@]23[H],1.8961
train_4768,[H]C1=C(C([H])([H])C#N)[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],3.9471
train_4769,[H][C+]1[NH2+][C@@]23[C@@]([H])(O1)[C@@]1([H])[C@]2([H])C([H])([H])[C@]13[H],1.5558
train_4770,[H]C1=NC(N([H])[H])=C(OC([H])([H])[H])N1C([H])([H])[H],2.3134
train_4771,[H]C([H])([H])C1(C([H])([H])[H])[NH2+][C@@H]2OC([H])([H])[C@]2([H])C1([H])[H],3.4301
train_4772,[H]O[C@@]1([C@]([H])(O[H])C([H])([H])[H])[C@@]2([H])N([H])[C@]1([H])C2([H])[H],2.2703
train_4773,[H]O[C@@]12[C@@]3([H])N4C(=O)[C@@]([H])([C@@]41[H])[C@]32[H],3.2013
train_4774,[H]C1([H])O[C@@]23C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C1([H])[H],1.1864
train_4775,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]31[H],1.4161
train_4776,[H]C#C[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C#C[H],0.9879
train_4777,[H]OC1([C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.4373
train_4778,[H]O[C@]12[C@H]3[C-]([H])[C@]4([H])[C@]([H])(C3([H])[H])[C@@]1([H])[C@]24[H],1.704
train_4779,[H]O[C@@]1(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H],1.8337
train_4780,[H]C1([H])[N@@H+]2C([H])([H])[C@]3([H])C([H])([H])O[C@]3([H])[C@@]21[H],1.3654
train_4781,[H][N-]C(OC([H])([H])C1(O[H])C([H])([H])C1([H])[H])C([H])([H])[H],2.2675
train_4782,[H]ONC1[C@@]2([H])C([H])([H])[C@]1([H])[C@@]2([H])C#N,4.2383
train_4783,[H]C([H])([H])C(=O)C(F)(F)F,2.3939
train_4784,[H]ON[C@@H]1C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],1.1106
train_4785,[H]C(=O)C1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],2.6302
train_4786,[H]C1([H])O[C@]23C(=O)C([H])([H])[C@]2([H])[C@@]1([H])C3([H])[H],3.8912
train_4787,[H]C(=O)C1=NN=C(C([H])=O)O1,4.5738
train_4788,[H]C(=O)N([H])C1=C([H])OC(C([H])([H])[H])=C1[H],4.0686
train_4789,[H]C#C[C@]1(O[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.0614
train_4790,[H]N1C([H])([H])C(=O)[C@]1([H])C1([H])C([H])([H])OC1([H])[H],4.1425
train_4791,[H]OC([H])([H])[C@](C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.4461
train_4792,[H]C#C[C@]1([H])C([H])([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])[H],3.5714
train_4793,[H]O[C@]1([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[N@H+]3[C@]1([H])[C@]32[H],2.4088
train_4794,[H][N-]C1O[C@@]([H])(C#CC([H])([H])[H])C([H])([H])C1([H])[H],3.4594
train_4795,[H]C#C[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])O[H])[C@@]1([H])C([H])([H])[H],2.7412
train_4796,[H]C1=NN([H])C([H])=C1[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.3002
train_4797,[H][N-]C1=C([N-][H])N([H])C(C([H])([H])[H])=C([H])O1,4.1977
train_4798,[H]C1=C([H])[C@@]2(O[C@@]1([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H],1.206
train_4799,[H]C#C[C@]1([H])O[C@]1([H])[C@@]1(C([H])([H])[H])N([H])C1([H])[H],3.016
train_4800,[H]N1C(=O)N2C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[H],5.0651
train_4801,[H]C(=O)[C@@]12O[C@]1([H])C1(C([H])([H])C1([H])[H])C2([H])[H],4.0148
train_4802,[H]C(=O)N([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],3.6219
train_4803,[H]O[C@]1([H])[C@@H]2[NH2+]C([H])([H])C([H])([H])[N@@H+]2C1([H])[H],2.5686
train_4804,[H]N([H])C(=O)C#CC([H])([H])C(=O)C([H])([H])[H],3.9457
train_4805,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@]1([H])[C@@]1([H])N([H])[C@@]21[H],3.7461
train_4806,[H]OC([H])([H])[C@@]1([H])[C@]2([H])[C@@]1(O[H])[C@]1([H])N([H])[C@]21[H],1.9712
train_4807,[H]N([H])C1[NH2+][C@]([H])([C@]2([H])N([H])C2([H])[H])C([H])([H])O1,2.7021
train_4808,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],0.2759
train_4809,[H]C([H])([H])[C@@]12C(=O)O[C@]1([H])[C@]2([H])C([H])([H])[H],4.168
train_4810,[H]C1([H])C(=O)[C@]2([H])C([H])([H])[C@@]1([H])O[C@]2([H])C([H])([H])[H],2.2141
train_4811,[H]C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2(C([H])([H])[H])C1([H])[H],0.2013
train_4812,[H][N-]C1OC([H])([H])[C@@]2(O[C@]2([H])C([H])([H])[H])C1([H])[H],3.7474
train_4813,[H]C#CC(=O)N([H])C([H])([H])C(=O)N([H])[H],3.4775
train_4814,[H]C(=O)C(=O)N1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.753
train_4815,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])O[C@@](C([H])([H])[H])(C2([H])[H])C1([H])[H],1.5046
train_4816,[H][N-][C@H]1O[C@@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23[H],2.8992
train_4817,[H]C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])OC([H])([H])[C@]2([H])C1([H])[H],1.516
train_4818,[H][N-][C+]([H])OC1=C(N([H])[H])N([H])N=C1[H],2.5955
train_4819,[H]C#C[C@]1([H])O[C@@]2(C([H])([H])O[H])C([H])([H])[C@]21[H],1.9208
train_4820,[H]C1=C([H])C([H])([H])/C2=N/C(C([H])([H])[H])=C(/[H])N12,2.9316
train_4821,[H]C1=C(C([H])([H])[H])C([H])([H])[C@](C#N)(C([H])([H])[H])C1([H])[H],4.2807
train_4822,[H]C#C[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C([H])([H])[H],1.0467
train_4823,[H]C(=O)[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],2.574
train_4824,[H]C1=C([H])[C@@]2([H])O[C@@]2([H])[C@]12N([H])C2([H])[H],0.9147
train_4825,[H]C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@]1([H])[C@]32[H],0.2632
train_4826,[H]N1[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])N([H])[C@@]12[H],3.1188
train_4827,[H][N-]C1OC2=C([H])N=NN2C1([H])[H],3.0745
train_4828,[H]C#C[C@]12O[C@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H],1.7573
train_4829,[H][C-]1[C@H]2[C@]3(N([H])C3([H])[H])[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]23[H],1.3623
train_4830,[H]OC1=C([H])N(C([H])([H])[H])C(O[H])=C1[H],2.0774
train_4831,[H]C1([H])O[C@@]2(C#N)C([H])([H])O[C@@]2([H])C1([H])[H],3.6562
train_4832,[H]C(=O)[C@@]([H])(C#N)/N=C(\[H])N([H])C([H])([H])[H],5.8449
train_4833,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])=O)C([H])([H])C2([H])[H],2.1741
train_4834,[H]C([H])([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.0708
train_4835,[H]C(=O)[C@]1([H])OC([H])([H])[C@]2(OC2([H])[H])C1([H])[H],3.8117
train_4836,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[H],4.0594
train_4837,[H]OC([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])O1,2.1937
train_4838,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@@]2([H])C#N,3.3444
train_4839,[H]C#C[C@]1([H])C([H])([H])[C@]2(C([H])([H])O[H])O[C@]12[H],1.6368
train_4840,[H]O[C@@]12C([H])([H])C([H])([H])[C@@]13C([H])([H])C([H])([H])[C@@]3([H])C2([H])[H],1.1872
train_4841,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])=O,4.6466
train_4842,[H]C1=N[C@@]2([H])C([H])([H])N([H])[C@@]2([H])C(=O)N1[H],1.0697
train_4843,[H]C1=C(C([H])([H])[H])[C@]2([H])C(=O)[C@]3([H])[C@@]1([H])[C@]23[H],3.1142
train_4844,[H]O[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])O[C@@]3([H])[C@]2([H])[C@]31[H],1.3594
train_4845,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],1.4934
train_4846,[H]C1=NC2=C(O1)N([H])C(=O)O2,4.3141
train_4847,[H]C#CC(=O)[C@]1([H])N([H])[C@]1([H])C([H])=O,5.0999
train_4848,[H]C([H])([H])O[C@]1([H])[C@]2([H])O[C@@]1([H])C2=O,3.1877
train_4849,[H]C1=C(OC([H])([H])[H])C(N([H])[H])=C(N([H])[H])O1,1.3996
train_4850,[H]C1=C([H])N(C([H])([H])[H])N=C(N([H])[H])C1=O,4.4014
train_4851,[H]C1=C(N([H])C([H])([H])[H])C(C([H])([H])[H])=C(N([H])[H])N1[H],0.8564
train_4852,[H]N(C(=O)C([H])([H])[H])[C@@]1([H])[C@@]2([H])C([H])([H])O[C@@]12[H],2.2499
train_4853,[H]C#CC1=C(O[H])C([H])=C(C([H])([H])[H])N1[H],2.2433
train_4854,[H]C(=O)C([H])([H])[C@@]12C([H])([H])C([H])([H])O[C@]1([H])C2([H])[H],1.6346
train_4855,[H]OC1=C(N([H])[H])N(C([H])([H])[H])C(N([H])[H])=N1,2.0494
train_4856,[H]C1=NC2=C(O1)C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],1.945
train_4857,[H]C1([H])[C@]23C([H])([H])[N@H+](C2([H])[H])[C@@]3([H])[C@@]1([H])C#N,4.6343
train_4858,[H]C#C/C(=N/O[H])[C@]([H])(O[H])C([H])([H])[H],1.0923
train_4859,[H]N1[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]12[H],1.6489
train_4860,[H]C1=NC(OC([H])([H])[H])=NC([H])=C1[H],1.9838
train_4861,[H]C1=NC(C#N)=C([H])C(N([H])[H])=N1,5.9367
train_4862,[H]N1C([H])([H])[C@]1([H])[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.0377
train_4863,[H]C#C[C@@]([H])(C(=O)N([H])C([H])=O)N([H])[H],4.5671
train_4864,[H]C([H])([H])C([H])([H])N1C(=O)OC([H])([H])C1([H])[H],4.771
train_4865,[H]O[C@]1([H])C([H])([H])[C@]1([H])OC([H])([H])C#CC([H])([H])[H],2.8395
train_4866,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])C([H])=O,3.3811
train_4867,[H]C1([H])O[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]2([H])C3([H])[H],1.8542
train_4868,[H]OC([H])([H])C([H])([H])C1=C([H])N([H])C(=O)N1[H],3.504
train_4869,[H]C1([H])OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,1.7409
train_4870,[H]N([H])/C(C#N)=N\[C@@]([H])(C#N)C([H])([H])[H],6.5776
train_4871,[H]C([H])([H])C([H])([H])[C@@]12C(=O)C([H])([H])C([H])([H])[N@@H+]1C2([H])[H],2.0577
train_4872,[H]OC([H])([H])[C@]12C(=O)[C@]3([H])[C@]([H])(N1[H])[C@@]32[H],3.0067
train_4873,[H]C1=C([H])[C@@]23O[C@]1([H])[C@@]2(C([H])([H])[H])OC3([H])[H],0.3189
train_4874,[H]OC([H])([H])C([H])([H])[C@]1(C([H])([H])[H])N([H])[C@@]1([H])C#N,6.1427
train_4875,[H]C1([H])C2=NON=C2[C@@]([H])(C([H])([H])[H])C1([H])[H],4.523
train_4876,[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2([H])N([H])[C@]12C([H])([H])[H],1.4392
train_4877,[H]N1[C@]2([H])C([H])([H])OC([H])([H])[C@]([H])(C#N)[C@]12[H],5.8763
train_4878,[H]C#C[C@]1(C(=O)N([H])[H])C([H])([H])[C@@]1([H])O[H],3.5539
train_4879,[H]C(=O)C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],2.8055
train_4880,[H]C1=C(OC([H])([H])[H])C(C([H])([H])[H])=C([H])N1[H],2.2277
train_4881,[H]ONC1C(=O)C(C([H])([H])[H])=C([H])C1([H])[H],2.9554
train_4882,[H]C1=C(F)C(C([H])([H])[H])=C([H])C(=O)O1,3.8522
train_4883,[H]C(=O)N1[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12[H],3.7696
train_4884,[H]N([H])C1(C#N)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],3.0651
train_4885,[H]O[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])C3([H])[H],0.8358
train_4886,[H]OC([H])([H])C#CC(=O)N1C([H])([H])C1([H])[H],2.5563
train_4887,[H]/N=C(\[H])N([H])C1=C(C([H])([H])[H])ON=N1,4.0469
train_4888,[H]ON[C@H]1[C@]2([H])O[C@]2(C([H])([H])[H])[C@]1([H])O[H],1.9396
train_4889,[H]C1([H])OC(=O)N2[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],5.115
train_4890,[H][N-][C+]([H])O[C@]1([H])O[C+]([H])[NH2+]C1([H])[H],3.3451
train_4891,[H]C([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H],1.5917
train_4892,[H]C#CC#CC([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.9725
train_4893,[H]OC1=C(C([H])([H])[H])C([H])=NOC1=O,4.1163
train_4894,[H]C#C[C@@]1([H])C(=O)[C@@](O[H])(C([H])([H])[H])C1([H])[H],1.7959
train_4895,[H]C1([H])OC([H])([H])C2(C1=O)C([H])([H])C([H])([H])C2([H])[H],1.8569
train_4896,[H]C([H])([H])C1=NC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O1,1.8342
train_4897,[H]C([H])([H])O[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]21[H],1.4464
train_4898,[H]C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],1.0087
train_4899,[H]OC1=NN(C([H])([H])C#N)C([H])=N1,4.0229
train_4900,[H]C1([H])[N@H+]2[C@]1([H])C([H])([H])[C@@]1(C#N)C([H])([H])[C@@]21[H],4.2137
train_4901,[H]C([H])(C#N)OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.2322
train_4902,[H]N1C(=O)C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]12C([H])([H])[H],3.8677
train_4903,[H]C1=NOC(F)=C(N([H])[H])C1=O,2.0404
train_4904,[H]C#C[C@]([H])(C([H])([H])[H])[C@]1([H])C(=O)C([H])([H])C1([H])[H],2.9961
train_4905,[H]C1=NC(C([H])([H])[H])=C([H])C([H])=C1N([H])[H],2.7228
train_4906,[H]C([H])([H])C1(OC([H])([H])[C@]2([H])OC2([H])[H])C([H])([H])C1([H])[H],1.9444
train_4907,[H]C([H])([H])[N@H+]1[C@@]2([H])[C@]3([H])[N@H+]4[C@]3([H])[C@]1(C([H])([H])[H])[C@]42[H],1.6976
train_4908,[H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]1([H])C([H])([H])O[H],2.4019
train_4909,[H]C(=O)C1=C([H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],3.5442
train_4910,[H]O[C@]12C([H])([H])[C@]3(C#N)C14([H])OC324[H],4.815
train_4911,[H]O[C@@]1(C([H])([H])[H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.2062
train_4912,[H]OC([H])([H])C([H])([H])C1=C([H])C([H])=NN1[H],2.4235
train_4913,[H]N1[C@@]2(C#N)[C@@]([H])(C#N)C([H])([H])[C@@]12[H],5.3415
train_4914,[H]OC1=C([H])N([H])C([H])=C1N1C([H])([H])C1([H])[H],3.0771
train_4915,[H]OC([H])([H])[C@@]([H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])[H],3.1034
train_4916,[H]N([H])C1=N[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])O1,1.198
train_4917,[H]C1=C2C([H])([H])C([H])=C([H])[C@@]2([H])C(=O)N1[H],3.2808
train_4918,[H]C1([H])[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[H],0.2012
train_4919,[H][C+]1[NH2+]C([H])([H])[C@](C#N)(C([H])([H])C([H])([H])[H])O1,3.2015
train_4920,[H]O[C@@]1(C([H])([H])[H])[C@@]2(C([H])([H])[H])[N@H+](C2([H])[H])[C@]1([H])C([H])([H])[H],2.4425
train_4921,[H]OC([H])([H])C1=C([H])C(C([H])([H])[H])=C(C([H])([H])[H])O1,2.0191
train_4922,[H]C1([H])C(=O)OC([H])([H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],4.3469
train_4923,[H]N([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.0415
train_4924,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]31[H],1.6021
train_4925,[H]N([H])C1=NN([H])C(=O)N=C1F,5.3897
train_4926,[H]C1([H])O[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1=O,2.5286
train_4927,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])OC([H])([H])[C@@]12C([H])([H])[H],2.5575
train_4928,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],1.6086
train_4929,[H][N-]C1OC([H])([H])C(=O)N([H])[C@]1([H])C([H])([H])[H],1.8208
train_4930,[H]OC1=NN(C([H])([H])C#N)N=C1[H],3.2321
train_4931,[H]C#CC1=C(C([H])([H])[H])N=NN1[H],3.768
train_4932,[H]C1=N[C+]([H])N=C(NC([H])([H])[H])C([H])=C1[H],2.0446
train_4933,[H]O[C@@]12C(=O)[C@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C2([H])[H],3.2127
train_4934,[H]C1=C([H])C2=C(O1)OC([H])([H])/C([H])=C\2[H],1.4719
train_4935,[H]C1=NOC([C@]2([H])N([H])[C@]2([H])C([H])([H])[H])=C1[H],4.2065
train_4936,[H]C#C[C@]12N([H])[C@@]1([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]21[H],1.4305
train_4937,[H]C1=C(C([H])([H])[H])OC(C([H])([H])C([H])([H])[H])=C1N([H])[H],1.3291
train_4938,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])N([H])[C@@]2([H])C([H])=O,1.8426
train_4939,[H]C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@]32[H],0.1832
train_4940,[H]O[C@@]1(C([H])([H])[H])[C@]([H])(C#N)[C@]1([H])C([H])([H])C([H])([H])[H],3.1956
train_4941,[H]O[C@@]1(C#N)C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],3.6458
train_4942,[H]C#CC(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],3.4672
train_4943,[H]C1=NN([H])N=C1C1([H])C([H])([H])C([H])([H])C1([H])[H],0.5569
train_4944,[H]C1([H])C([H])([H])C1([H])[C@@]12O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[H],1.7138
train_4945,[H]C(=O)O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.6975
train_4946,[H]C1=C(N([H])[H])C([H])([H])C(=O)C1=O,8.0803
train_4947,[H]C1=C2N(C(=O)O1)C([H])([H])[C@]2([H])C([H])([H])[H],5.7219
train_4948,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.6874
train_4949,[H]C1([H])O[C@@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]2([H])O1,1.4362
train_4950,[H]C1=C(C#N)[C@]2([H])C([H])([H])[C@]2([H])OC1([H])[H],3.5387
train_4951,[H]C#C[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]1([H])O[H],2.1267
train_4952,[H]C1=C(N([H])[H])C([H])=C([H])C(N([H])C([H])([H])[H])=N1,1.4803
train_4953,[H]OC([H])([H])C([H])([H])C(=O)[C@@]([H])(O[H])C([H])=O,4.0496
train_4954,[H]C1([H])OC([H])([H])C2(C([H])([H])O1)C([H])([H])C([H])([H])C2([H])[H],1.7406
train_4955,[H][N-]C(OC(=O)C([H])([H])C([H])([H])O[H])C([H])([H])[H],2.4339
train_4956,[H]O[C@@]1([H])C([H])([H])[C@]23C([H])([H])C([H])([H])C([H])([H])[C@@]12C3([H])[H],1.4986
train_4957,[H]ON[C@@H]1C([H])([H])N([H])[C@]1([H])C([H])([H])OC([H])([H])[H],1.3574
train_4958,[H]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],2.9363
train_4959,[H]N1[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12C([H])([H])[H],1.7787
train_4960,[H]C1([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],2.7957
train_4961,[H]OC([H])([H])[C@@]12[N@H+]3C([H])([H])[C@]1([H])O[C@]2([H])C3([H])[H],1.1119
train_4962,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)N1[H],4.6415
train_4963,[H][N-]C1C(=O)[N+](C([H])([H])[H])=C([H])[C+]([H])N1[H],6.0411
train_4964,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@]12[C@@]1([H])O[C@]2([H])C1([H])[H],3.2709
train_4965,[H]O[C@@]1(C([H])([H])C#N)[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],3.269
train_4966,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]1([H])C#N,3.7479
train_4967,[H]C(=O)[C@]12C([H])([H])[C@]3([H])[C@@]1([H])[C@]3([H])C2([H])[H],2.8632
train_4968,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@@]12[H],0.3115
train_4969,[H]C(=O)[C@]12C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C2([H])[H],2.8091
train_4970,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])C([H])=O,4.1487
train_4971,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.3973
train_4972,[H]O[C@@]1([H])C([H])([H])[C@]1(C([H])=O)C1([H])C([H])([H])C1([H])[H],3.1323
train_4973,[H][N-]C1OC([H])([H])C(NO[H])C1([H])[H],2.5911
train_4974,[H]C1=C(C#N)[C@@]2([H])[N@H+]3[C@]1([H])[C@@]3([H])C2([H])[H],4.0598
train_4975,[H]C1([H])[C@]2([H])[N@@H+]3[C@@]1([H])[C@]1([H])C(=O)[C@@]2([H])[C@]31[H],1.3472
train_4976,[H]OC([H])([H])C1=C([H])N=C([H])N1C([H])=O,4.3673
train_4977,[H]C1=NC2=C(N1[H])[C@]1([H])[N@H+](C2([H])[H])C1([H])[H],3.75
train_4978,[H]C([H])([H])[C@]12O[C@@H]3[NH2+][C@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]32[H],3.7629
train_4979,[H][N-]C1=C(NO[H])C([H])=C([H])C([H])([H])O1,2.7162
train_4980,[H]N([H])[C@@H]1N([H])C(C#N)C(=O)C1([H])[H],11.8322
train_4981,[H]O[C@]1([C@]2(C([H])([H])[H])N([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],2.2919
train_4982,[H]N([H])C(=O)N([H])C(=O)N([H])C([H])([H])C([H])([H])[H],5.9997
train_4983,[H]O[C@@]1([H])[C@]2([N@@H+]3C([H])([H])[C@]3([H])C2([H])[H])[C@@]1([H])O[H],1.0847
train_4984,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@@]4([H])C([H])([H])[C@]3([H])[C@@]4([H])[C@@]12[H],0.5551
train_4985,[H][N-][C@H]1O[C@@]([H])(C([H])=O)C([H])([H])OC1([H])[H],0.5031
train_4986,[H]O[C@@]1([H])[C@@]([H])(C([H])=O)[C@@]1([H])C1([H])C([H])([H])C1([H])[H],2.7791
train_4987,[H]OC([H])([H])C1=C([H])OC(C([H])([H])[H])=C1N([H])[H],3.1421
train_4988,[H]O[C@@]1([H])[C@@]2(C#N)[C@@]([H])(C([H])([H])[H])O[C@@]12[H],3.2399
train_4989,[H]C1=C([H])[C@]2([H])C([H])([H])[C@](C([H])([H])[H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],0.2359
train_4990,[H][N-][C+]([H])OC([H])([H])C([H])=O,2.1434
train_4991,[H][N-][C@@H]1O[C@]([H])(C([H])([H])[H])[C@]1([H])O[H],1.3941
train_4992,[H]C([H])([H])C#C[C@@]1([H])O[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.6732
train_4993,[H]C([H])([H])[C@@]12[N@H+]3[C@@]4([H])[C@]1([H])O[C@@]4([H])[C@]32C([H])([H])[H],0.4509
train_4994,[H]C1([H])OC([H])([H])C12C(=O)[C@]1([H])[N@H+]2C1([H])[H],2.8359
train_4995,[H]C#CC([H])([H])N1C(O[H])=NC([H])=C1[H],2.127
train_4996,[H]C1=C([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]3(C([H])([H])[H])C1([H])[H],0.2702
train_4997,[H]C(=O)[C@]1([H])C([H])([H])[C@]2([H])OC([H])([H])[C@]2([H])C1([H])[H],3.5308
train_4998,[H]O[C@@]1([H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[C@@]12[H],3.9162
train_4999,[H]C#C[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=O,2.877
train_5000,[H]C#CC1=C([H])C([H])=C(C([H])([H])[H])N=C1[H],1.6294
train_5001,[H]OC([H])([H])[C@@]([H])(C(=O)C#N)N([H])C([H])([H])[H],4.1279
train_5002,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])[C@]12OC2([H])[H],2.6354
train_5003,[H]C1([H])[N@H+]2C([H])([H])[C@@]3([H])O[C@@]([H])(C1([H])[H])[C@@]23[H],0.6876
train_5004,[H]O[C@]1([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])[H],0.9971
train_5005,[H]C(=O)N([H])[C@]1([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@@]21[H],3.0731
train_5006,[H]C1=NC([H])([H])[C@]2([H])N([H])C([H])([H])[C@]2([H])O1,3.1433
train_5007,[H]O[C@@]1([H])C([H])([H])C([H])([H])C12C([H])([H])C([H])=C([H])C2([H])[H],1.2957
train_5008,[H]C1([H])[N@@H+]2C([H])([H])[C@]2([H])[C@]2([H])C([H])([H])C(=O)[C@]12[H],2.3681
train_5009,[H]N1C2(C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C(=O)C([H])([H])[H],3.8195
train_5010,[H]O[C@](C#N)(C#CC([H])([H])[H])C([H])=O,5.9263
train_5011,[H]C1([H])[C@]2([H])[C@@]([H])(C#N)[C@@]1([H])[C@]2([H])C#N,3.8973
train_5012,[H]C1=C([H])[C@]2(OC2([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.9537
train_5013,[H]O[C@](C#N)(C([H])=O)C([H])([H])C([H])=O,3.5191
train_5014,[H]O[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],2.5319
train_5015,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],1.9556
train_5016,[H]OC([H])([H])[C@]12O[C@]([H])(C1([H])[H])[C@]21OC1([H])[H],1.3686
train_5017,[H]C(=O)N([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],3.4221
train_5018,[H]C#C[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])O[C@]32[H],0.402
train_5019,[H]C([H])([H])C(=O)C([H])([H])C(=O)N1C([H])([H])C1([H])[H],3.1539
train_5020,[H]OC([H])([H])[C@@]12C(=O)C([H])([H])[N@@H+]1C([H])([H])C2([H])[H],2.4135
train_5021,[H]C1=C([H])C(=O)N([H])N=NC1=O,2.2046
train_5022,[H]C1([H])O[C@@]2([H])[C@@]3([H])O[C@@]([H])(C1=O)[C@]32[H],3.332
train_5023,[H]OC([H])([H])C1(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],1.983
train_5024,[H]OC([H])([H])[C@@]1([H])C([H])([H])OC12C([H])([H])C([H])([H])C2([H])[H],2.1536
train_5025,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.3647
train_5026,[H]O[C@@]([H])(C#CC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],2.4427
train_5027,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@@]23[H],1.3321
train_5028,[H]C#C[C@]1([H])O[C@]12C(=O)N([H])C2([H])[H],3.9066
train_5029,[H]O[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C2([H])[H],1.3378
train_5030,[H]O[C@@]([H])(C#CC([H])([H])[H])C([H])([H])C#CC([H])([H])[H],1.6948
train_5031,[H]N1[C@@]2([H])C(=O)C([H])([H])C([H])([H])[C@@]12[H],3.3851
train_5032,[H]OC([H])([H])C([H])([H])[C@@]1([H])OC([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],1.416
train_5033,[H]C1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])C(=O)C1=O,4.2681
train_5034,[H]C([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]13C([H])([H])[H],0.2827
train_5035,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C(=O)C([H])([H])[C@]12[H],3.1616
train_5036,[H]C1=C([H])[C@]2(C([H])([H])[H])C([H])=C([H])[C@@]1([H])C2([H])[H],0.0468
train_5037,[H]C([H])([H])O[C@@]1([H])C([H])([H])O[C@@]1([H])C#N,4.4391
train_5038,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]21C([H])([H])C([H])([H])[H],1.3333
train_5039,[H]C([H])([H])[C@]1([H])C(=O)[C@]2(OC2([H])[H])[C@]1([H])C([H])([H])[H],3.3854
train_5040,[H]C#CC1=C([H])N=C(C#N)N1[H],5.1968
train_5041,[H]C1([H])C([H])([H])C12C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C2([H])[H],0.2016
train_5042,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])=O,3.4244
train_5043,[H][N-][C@@H]1O[C@@]2([H])[C@@]3([H])[N@H+](C([H])([H])[H])[C@@]3([H])[C@@]12[H],3.7407
train_5044,[H]C1=NN([H])C([C@]2([H])N([H])[C@]2([H])C([H])([H])[H])=N1,3.6252
train_5045,[H]OC1=NN([H])C(OC([H])=O)=C1[H],1.8181
train_5046,[H]OC1(C2(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],1.3053
train_5047,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],3.1629
train_5048,[H]OC1=NOC(OC([H])([H])C([H])([H])[H])=N1,3.3407
train_5049,[H]OC([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.2358
train_5050,[H]C1=NC(C([H])([H])[H])=C([H])C(F)=N1,2.4483
train_5051,[H]N1C([H])([H])[C@]1(C([H])([H])[H])[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],2.5848
train_5052,[H]OC([H])([H])[C@]12O[C@@]1(C([H])([H])[H])C([H])=C([H])C2([H])[H],1.9071
train_5053,[H]C([H])([H])C(=O)N1N=NC(C([H])([H])[H])=N1,0.8813
train_5054,[H]C1([H])C([H])([H])[C@]2([H])[C@@]1([H])[C@]2([H])[C@]([H])(C#N)C([H])([H])[H],4.2415
train_5055,[H]OC([H])([H])[C@@]([H])(N([H])C([H])=O)C([H])([H])[H],4.2236
train_5056,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.8577
train_5057,[H]C1=NC(N([H])[H])=C(C([H])([H])[H])N=C1F,3.187
train_5058,[H]O[C@]1([H])[C@]2([H])OC(=O)C([H])([H])O[C@]12[H],4.0208
train_5059,[H]C#C[C@@]12N([H])[C@]1([H])C([H])=C([H])[C@]2([H])O[H],2.3749
train_5060,[H]C1=NC([H])([H])[C@]23[N@H+](C([H])([H])[C@]2([H])O1)C3([H])[H],2.6358
train_5061,[H][C-]1[C@@H]2C([H])([H])[C@@]3([H])[N@H+]4[C@]2([H])[C@@]4([H])[C@]1([H])C3([H])[H],1.5725
train_5062,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],2.6835
train_5063,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C(=O)N([H])C([H])([H])[H],3.805
train_5064,[H]C1=C([H])N([H])C([H])=C(N([H])C([H])([H])[H])C1=O,5.3953
train_5065,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])O[C@@]21C([H])([H])C([H])([H])[H],1.6452
train_5066,[H]OC([H])([H])C([H])([H])N1N=C([H])OC1=O,1.8034
train_5067,[H]O[C@@]([H])(C([H])=O)[C@@]12N([H])[C@]1([H])C([H])([H])C2([H])[H],3.5897
train_5068,[H]C1=NN([H])C(C2([H])C([H])([H])OC2([H])[H])=C1[H],2.7622
train_5069,[H]C1=C([H])OC([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])=N1,1.0564
train_5070,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])O[C+]([H])[NH2+]C1([H])[H],1.2325
train_5071,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])C([H])([H])[C@@]12[H],0.5895
train_5072,[H]O[C@]1([H])C(=O)C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@]12[H],1.9924
train_5073,[H][N-][C+]([H])OC([H])([H])[C@@]([H])(C#N)C([H])([H])[H],2.1894
train_5074,[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2([H])N([H])[C@]12C([H])([H])C([H])([H])[H],1.4291
train_5075,[H]C#CC1=NOC(=O)C([H])=N1,3.1307
train_5076,[H]C#C[C@]([H])(OC([H])([H])C([H])=O)C([H])([H])[H],2.7718
train_5077,[H]C(=O)O[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.9491
train_5078,[H]C(=O)[C@@]1([H])C(C([H])([H])[H])=C([H])[C@@]2([H])N([H])[C@@]12[H],3.3834
train_5079,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C2([H])[H],1.4648
train_5080,[H]C1([H])C([H])([H])C12[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],0.152
train_5081,[H]C(=O)N([H])[C@@]1([H])C([H])([H])O[C@@]1([H])C#N,1.7713
train_5082,[H]C1=C([H])[C@]([H])(C(=O)C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],2.3491
train_5083,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],1.4708
train_5084,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])=C([H])C1([H])[H],0.2606
train_5085,[H]N([H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,4.1807
train_5086,[H]N1[C@]2([H])C([H])([H])[N@H+](C([H])([H])[C@]1([H])C#N)C2([H])[H],3.0484
train_5087,[H]O[C@@]([H])(C(=O)C([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],2.8403
train_5088,[H]O[C@@]1([H])C(=O)[C@@]2(C([H])([H])[H])N([H])[C@@]2([H])C1([H])[H],4.6021
train_5089,[H]C([H])([H])[C@@]12OC(=O)C(=O)[C@]1([H])C2([H])[H],5.5982
train_5090,[H]C1=NN([H])C(=O)N1C([H])([H])C([H])([H])[H],2.7221
train_5091,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],1.9922
train_5092,[H]C#CC1=N[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,1.9797
train_5093,[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)N1C([H])([H])[H],2.9627
train_5094,[H]OC([H])([H])C1=C([H])OC([H])=C1N([H])C([H])([H])[H],2.5657
train_5095,[H]C1=NC([H])=C(N([H])[H])C(=O)N1C([H])([H])[H],1.0709
train_5096,[H]OC([H])([H])C(O[H])(C([H])=O)C([H])([H])O[H],1.0435
train_5097,[H]ONC1[C@]2([H])C([H])([H])[C@@]1(C([H])=O)C2([H])[H],3.3649
train_5098,[H]C1([H])C([H])([H])[C@@]2([H])[N@H+]3[C@@]4([H])[C@]1([H])[C@]2([H])C([H])([H])[C@@]34[H],1.6041
train_5099,[H]C(=O)[C@]12[C@]3([H])N([H])[C@@]1([H])[C@@]2([H])OC3([H])[H],2.3496
train_5100,[H]O[C@]12C([H])([H])[C@]([H])([C@]1([H])C([H])([H])[H])[C@@]21OC1([H])[H],2.6767
train_5101,[H]C(=O)N([H])C1=C([H])N=NN=N1,6.9342
train_5102,[H]C1=C([H])N(C([H])([H])[H])C(C2([H])C([H])([H])C2([H])[H])=C1[H],2.0045
train_5103,[H]N([H])C(=O)[C@@]1(C([H])([H])[H])C(=O)N([H])C1([H])[H],1.6779
train_5104,[H]O[C@@]([H])(C([H])([H])C([H])=O)[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],3.6311
train_5105,[H]C#C[C@]1([H])C23([H])OC12([H])[C@]3([H])C([H])=O,2.603
train_5106,[H]OC(C([H])=O)(C([H])=O)C(=O)N([H])[H],0.729
train_5107,[H]C([H])([H])OC([H])([H])C(=O)C(=O)C#N,4.5926
train_5108,[H]O[C@]12C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])O[H],2.6261
train_5109,[H]C#CC([H])([H])[NH+]1[C@]2([H])[C@@]3([H])N([H])[C@]2([H])[C@@]13[H],1.1078
train_5110,[H]OC([H])([H])C1=C(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H],0.7188
train_5111,[H]ONC1C(C([H])=O)=C([H])N([H])C1([H])[H],4.9828
train_5112,[H][N-]C1=[N+]([H])C([H])=NN([H])C1=O,5.3512
train_5113,[H]C([H])([H])C1(C([H])([H])[H])OC2(C([H])([H])C2([H])[H])C1([H])[H],1.5157
train_5114,[H]C1([H])O[C@@]23C([H])([H])[C@]4([H])[N@@H+](C([H])([H])[C@@]42[H])[C@@]13[H],0.8186
train_5115,[H]OC1=NC([H])=C(C([H])([H])[H])N1C([H])=O,4.4201
train_5116,[H]OC([H])([H])C(=O)N([H])C([H])([H])C#N,4.252
train_5117,[H]C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@]12C(=O)OC2([H])[H],4.5773
train_5118,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[C@@]1([H])C([H])([H])[H],1.4537
train_5119,[H][N-]C1=[N+]([H])C(O[H])=C([H])N=C1[H],3.0597
train_5120,[H]OC1=C([H])N([H])C([H])=NC1=O,6.2335
train_5121,[H]OC([H])([H])[C@@]([H])(C(=O)C([H])=O)N([H])C([H])([H])[H],1.7372
train_5122,[H]C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],0.2269
train_5123,[H]N([H])[C@@]1(C#N)[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H],4.5584
train_5124,[H]C#CC([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],1.9676
train_5125,[H]C#CC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],0.917
train_5126,[H]OC([H])([H])C1=C([H])[C@@]2([H])[N@@H+]3C([H])([H])[C@@]2([H])[C@]13[H],1.104
train_5127,[H]C1=NOC(N([H])C([H])([H])C#N)=N1,1.9098
train_5128,[H]C1([H])O[C@@]([H])([C@@]2([H])O[C@]3([H])C([H])([H])[C@]23[H])C1([H])[H],0.2476
train_5129,[H]N(C(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],3.212
train_5130,[H]C1=C(C([H])([H])[H])OC(C([H])([H])[H])=C([H])C1=O,4.7503
train_5131,[H]C([H])([H])OC([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.8781
train_5132,[H]N1C([NH2+]C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H],1.7559
train_5133,[H]C1([H])C([H])([H])C12O[C@]1([H])C([H])([H])[C@]21C([H])([H])[H],1.7424
train_5134,[H]OC([H])([H])[C@]1([H])OC(C([H])=O)[NH2+]C1([H])[H],2.508
train_5135,[H]C1([H])OC([H])([H])[C@@]2(C1=O)[N@@H+](C([H])([H])[H])C2([H])[H],2.9404
train_5136,[H]OC1=C(N([H])[H])N([H])N=C1C([H])([H])[H],1.8986
train_5137,[H][N-][C+]([H])OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[H],1.6943
train_5138,[H]OC([H])([H])[C@@]12C([H])([H])[C@]3([H])N([H])[C@]3([H])[C@]1([H])C2([H])[H],1.9741
train_5139,[H]C([H])([H])O[C@@]1([H])[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@@]12C([H])([H])[H],2.4321
train_5140,[H]C#C[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H],1.8289
train_5141,[H]C#C[C@]1([C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[H],1.8929
train_5142,[H]O[C@]1([H])C(=O)C(=O)[C@]2([H])O[C@]12[H],3.1807
train_5143,[H]C#CC#C[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.1758
train_5144,[H]O[C@]1([H])C([H])=C([H])[C@]2([H])C([H])([H])[C@]2(O[H])C1([H])[H],0.3103
train_5145,[H]C1=C([H])C2=C(O1)C([H])([H])[N@@H+]1C([H])([H])[C@]21[H],1.3011
train_5146,[H]C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],1.4238
train_5147,[H]C1=NN(C(=O)C#N)N=C1[H],4.659
train_5148,[H]OC([H])([H])[C@@]1(C([H])([H])[H])[NH2+][C+]([H])O[C@]1([H])C([H])([H])[H],2.1838
train_5149,[H][N-]C1O[C@@]2([H])C([H])([H])[C@]3([H])OC([H])([H])[C@]123,1.7298
train_5150,[H]C1=N[N+]([H])=C([H])C([H])=C1NC([H])([H])[H],3.4065
train_5151,[H]C1=C2C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],0.379
train_5152,[H]C(=O)C1=NN2C(=C1[H])C([H])([H])C2([H])[H],6.3478
train_5153,[H]OC1=C([H])C([H])=C2N1C([H])=C([H])C2([H])[H],0.5329
train_5154,[H]C#C[C@](C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.7906
train_5155,[H]C(=O)C([H])([H])C1(C#N)C([H])([H])OC1([H])[H],2.4837
train_5156,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],1.3817
train_5157,[H]C1([H])[N@@H+]2[C@@]1([H])C([H])([H])[C@]2([H])C#N,3.8892
train_5158,[H]N([H])[C@@]([H])(C#N)[C@@]1([H])[N@@H+](C([H])([H])[H])C1([H])[H],2.4662
train_5159,[H]O[C@]12C([H])([H])C([H])=C([H])[C@@]1([H])/C([H])=C(/[H])C2([H])[H],1.3465
train_5160,[H]/N=C(\[H])N([H])C(=O)N([H])/C([H])=N/[H],6.8283
train_5161,[H]ON=C(C([H])([H])[H])C([H])([H])[H],0.6875
train_5162,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H],2.9911
train_5163,[H]N([H])C(=O)[C@]1([H])[C@]2([H])O[C@]2([H])[C@]1([H])C([H])([H])[H],4.626
train_5164,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(=O)O[C@@]12[H],5.1537
train_5165,[H]C1([H])C([H])([H])[C@@]23C([H])([H])O[C@]2(C([H])([H])[H])C([H])([H])[C@@]13[H],1.7133
train_5166,[H]C(=O)[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],2.8274
train_5167,[H]N1[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]2([H])C#N,5.4326
train_5168,[H]C(=O)C123OC14([H])[C@]2([H])N([H])[C@]43[H],4.1644
train_5169,[H]C([H])([H])N1C(=O)C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]12[H],3.6048
train_5170,[H]O[C@]1([H])C([H])([H])C([H])([H])O[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.6593
train_5171,[H]C(=O)N1N=C([H])C(N([H])C([H])([H])[H])=N1,5.4392
train_5172,[H]N1[C@]([H])(C#N)[C@@]12[C@@]1([H])O[C@]2([H])C1([H])[H],4.2794
train_5173,[H]OC([H])([H])[C@@]([H])([N@H+]1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],2.7738
train_5174,[H]N([H])/C(C#CC(=O)[O-])=[N+](/[H])C([H])([H])[H],15.7708
train_5175,[H]N([H])C(=O)O[C@]1([H])C(=O)OC1([H])[H],3.8569
train_5176,[H]C1([H])O[C@]([H])(C([H])([H])[H])C(=O)C(=O)C1([H])[H],3.6443
train_5177,[H][N-][C+]([H])O[C@]1([H])[C@@]2([H])N([H])[C@]1([H])[C@]2([H])O[H],4.3443
train_5178,[H]O[C@]12C(=O)C([H])([H])[C@@]1([H])[C@@]2([H])C#N,4.5536
train_5179,[H]O[C@]1([H])[C@]([H])(C([H])=O)O[C@]2([H])C([H])([H])[C@]12[H],2.1958
train_5180,[H]OC([H])([H])C1=C(C#N)C([H])([H])C([H])([H])C1([H])[H],5.5054
train_5181,[H]N([H])[C@@]1(C#N)[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],4.6068
train_5182,[H][N-]C1=C([N-][H])N(C([H])([H])[H])N=C([H])N1[H],4.4314
train_5183,[H]C1([H])O[C@@]2([H])OC(=O)O[C@@]2([H])C1([H])[H],4.9767
train_5184,[H]N1C([H])([H])[C@]2(C#N)C([H])([H])OC([H])([H])[C@]12[H],3.8231
train_5185,[H]C1=C([H])C([H])([H])C([H])([H])[C@@]2(C1=O)N([H])C2([H])[H],2.8825
train_5186,[H]N([H])C1=N[C@@]2([H])C([H])([H])[C@@]2([H])C(=O)N1[H],2.4048
train_5187,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])OC([H])([H])[C@@]21[H],2.3516
train_5188,[H]OC([H])([H])C([H])([H])C(=O)N([H])C(=O)C([H])([H])[H],4.3968
train_5189,[H]C1([H])O[C@]2(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12[H],1.2283
train_5190,[H]C(=O)[C@]1([H])[C@@]2(N([H])C2([H])[H])[C@]2([H])O[C@@]21[H],1.7697
train_5191,[H]OC([H])([H])[C@@]1([H])C([H])=C([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],1.92
train_5192,[H]C1=NC([H])=C(C([H])([H])C2([H])C([H])([H])C2([H])[H])N1[H],3.7777
train_5193,[H]C(=O)N1C([H])([H])[C@]2([H])O[C@]2([H])[C@]1([H])C([H])([H])[H],3.9362
train_5194,[H]C#CC(=O)[C@]([H])(C(=O)N([H])[H])C([H])([H])[H],2.6021
train_5195,[H]C1([H])[NH+](C([H])([H])C([H])([H])[C@@]([H])(C#N)C([H])([H])[H])C1([H])[H],4.4569
train_5196,[H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@@]1([H])C([H])=O,3.034
train_5197,[H]OC([H])([H])[C@@]1([H])OC([H])([H])O[C@@]2([H])C([H])([H])[C@@]12[H],1.7405
train_5198,[H]C#C[C@]1(C([H])([H])[H])OC([H])([H])[C@@]1([H])C([H])=O,1.9374
train_5199,[H]C1=C(C([H])([H])[H])[C@@]2([H])O[C@]1([H])OC([H])([H])C2([H])[H],2.6398
train_5200,[H]C#CC1=C([H])C(O[H])=C(C([H])([H])[H])N1[H],0.6338
train_5201,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O1,2.0352
train_5202,[H]C1=C(\N([H])[H])N2\C(=C/1[H])OC([H])([H])C2([H])[H],2.3993
train_5203,[H]C1=C(N(=O)=O)N=C(N([H])[H])O1,6.1283
train_5204,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O1,1.8464
train_5205,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H],1.1097
train_5206,[H]OC([H])([H])[C@@]12C([H])([H])[N@H+]3[C@@]([H])(C1([H])[H])[C@@]3([H])C2([H])[H],2.8665
train_5207,[H]C1=C([H])N2C(=C1[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],2.2573
train_5208,[H]C1=C([H])C([H])=C([H])C(=O)C(=O)O1,5.5941
train_5209,[H]/C(N([H])[H])=[N+](/[H])C(C#N)C#N,10.2428
train_5210,[H]C#CC#CC([H])([H])C(=O)C#C[H],3.1226
train_5211,[H]N1[C@@]2([H])C([H])([H])[C@]1([H])[C@@]([H])(C#N)[C@@]2([H])N([H])[H],4.6829
train_5212,[H]C#C[C@]1([H])C([H])=C([H])C([H])([H])N1C([H])=O,3.8264
train_5213,[H]N1C(OC([H])([H])[H])[NH2+]C2(C1([H])[H])C([H])([H])C2([H])[H],1.5065
train_5214,[H]N1[C@]2([H])[C@]([H])(C([H])([H])[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],2.5797
train_5215,[H]OC1=C(C([H])([H])O[H])N([H])C([H])=C1N([H])[H],3.2111
train_5216,[H]C#C[C@]12[N@@H+](C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H],1.4263
train_5217,[H]C#C[C@@]12OC([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@]32[H],1.7747
train_5218,[H]C(=O)[C@@]1([H])C([H])=C(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],3.3874
train_5219,[H]C1=C(C([H])([H])[H])C([H])([H])OC12C([H])([H])C2([H])[H],1.645
train_5220,[H]N1[C@]2([H])[C@]3([H])O[C@@](C([H])([H])[H])(OC3([H])[H])[C@]12[H],2.4064
train_5221,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])C2([H])[H],0.1384
train_5222,[H]C(=O)[C@]1([H])O[C@]1([H])C(=O)OC([H])([H])[H],1.3448
train_5223,[H]C(=O)N([H])[C@@]12C([H])=C([H])C([H])([H])[C@]1([H])C2([H])[H],3.617
train_5224,[H]C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.035
train_5225,[H][N-]C1O[C@]2([H])O[C@@]1([H])C([H])([H])OC2([H])[H],2.1465
train_5226,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])OC1([H])[H],1.3334
train_5227,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@@]12O[H],1.8967
train_5228,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],3.1175
train_5229,[H]C([H])([H])C([H])([H])C([H])([H])[C@]12O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[H],1.7148
train_5230,[H]C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.44
train_5231,[H]C1=C([C@]2([H])N([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.7451
train_5232,[H]O[C@]1([H])C(=O)[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.3294
train_5233,[H]OC1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],3.2015
train_5234,[H]C1=C(C([H])([H])[H])ON=C1C([H])([H])[H],3.0064
train_5235,[H]C(=O)[C@]1(C#CC#N)N([H])C1([H])[H],3.7976
train_5236,[H]C(=O)[C@]1(C#N)N([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.2152
train_5237,[H]C1=C(N2C([H])([H])C([H])([H])C2([H])[H])N=NO1,4.512
train_5238,[H]C#CC#C[C@@]1([H])[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.1024
train_5239,[H]C(=O)[C@@]1([H])[NH2+][C+]([H])[N@H+]2C([H])([H])[C@]21[H],0.9592
train_5240,[H]OC1=NN([H])C(C([H])([H])OC([H])([H])[H])=C1[H],1.6613
train_5241,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]12OC(=O)[C@]1([H])C2([H])[H],4.4798
train_5242,[H]C([H])([H])C([H])([H])[C@@]12OC3(C([H])([H])C3([H])[H])[C@]1([H])C2([H])[H],1.4319
train_5243,[H]C1=C([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[H],0.8866
train_5244,[H]C1=C([H])[C@@]23C([H])([H])[C@@]4([H])C25([H])OC435C1([H])[H],1.7586
train_5245,[H]C([H])([H])O[C@@]1([H])OC([H])([H])C([H])([H])C([H])([H])C1=O,2.9136
train_5246,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.0257
train_5247,[H]C1=NN2C(=C1[H])OC(=O)C2([H])[H],0.957
train_5248,[H]C1=NC([H])([H])C([H])([H])N1C(=O)C#N,3.6359
train_5249,[H]OC([H])([H])[C@@]12C([H])=C([H])C([H])([H])[N@@H+]1C2([H])[H],0.7793
train_5250,[H]C([H])([H])[N@H+]1[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12C([H])([H])[H],0.6937
train_5251,[H]N1C([H])([H])C([H])([H])[C@]1(C#N)C([H])([H])[H],4.7968
train_5252,[H][C+]1[NH2+][C@]23C([H])([H])[N@H+](C([H])([H])[C@]2([H])O1)C3([H])[H],1.066
train_5253,[H]OC([H])([H])[C@]1(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C1([H])[H],2.4689
train_5254,[H]C1([H])[C@]2([H])O[C@@]1([H])C1=NON=C12,4.3637
train_5255,[H]O[C@@]([H])(C#N)[C@]1([H])OC1([H])[H],3.9166
train_5256,[H]C([H])([H])N1C(=O)[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C1([H])[H],3.7031
train_5257,[H]C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC1([H])[H],3.0212
train_5258,[H]C#CC([H])([H])[C@]1([H])O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.0292
train_5259,[H]/N=C(\[H])N(C([H])=O)C(=O)C#N,4.9441
train_5260,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@@]1([H])[C@]2([H])C#N,4.3394
train_5261,[H]C([H])([H])C#C[C@]12[N@@H+]3C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],1.5885
train_5262,[H]OC([H])([H])C(C#N)(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],3.2348
train_5263,[H]C(=O)C([H])([H])[C@@]1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],2.8014
train_5264,[H]C#C[C@@]12N([H])[C@H]3[NH2+]C([H])([H])[C@]1([H])[C@]32[H],3.4861
train_5265,[H]N([H])C1([C@]([H])(C#N)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],2.8391
train_5266,[H]N([H])C(=O)N([H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.5317
train_5267,[H]C1([H])OC([H])([H])C1(C#N)C1([H])C([H])([H])C1([H])[H],2.9121
train_5268,[H]OC1=C([H])N=C(OC([H])([H])[H])N1[H],1.391
train_5269,[H]O[C@]12C([H])([H])[C@@]1([H])[C@]([H])([C@]1([H])OC1([H])[H])C2([H])[H],2.5675
train_5270,[H]C(=O)C1=C([H])N=C([H])N=C1N([H])[H],4.0696
train_5271,[H]C1=C2C3(O[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])C3([H])[H],1.376
train_5272,[H]O[C@@]12C(=O)C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[H],2.0683
train_5273,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])C([H])([H])[N@H+]3[C@]1(C([H])([H])[H])[C@]32[H],1.6562
train_5274,[H]C#CC1=NC([H])([H])C([NH2+]C([H])([H])[H])N1[H],3.3562
train_5275,[H]C1=C2N([H])C([H])([H])C([H])([H])N2C(C([H])([H])[H])=C1[H],2.7266
train_5276,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]1([H])[C@]2([H])C#N,4.2578
train_5277,[H]N1N=C(C([H])([H])[H])C(C([H])([H])[H])=C1C#N,2.6893
train_5278,[H]C([H])([H])C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.1572
train_5279,[H][N-]C1O[C@]2(C#N)C([H])([H])[C@]12C([H])([H])[H],2.977
train_5280,[H]O[C@]1([H])C([H])([H])[C@]1([H])[C@]1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],2.111
train_5281,[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#CC#N,5.6189
train_5282,[H]C([H])([H])[C@]12[N@H+]3[C@]([H])(C(=O)[C@@]3([H])C1([H])[H])C2([H])[H],2.9387
train_5283,[H]C(=O)[C@@]12C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])C([H])([H])[H],2.0298
train_5284,[H]C1=C([H])[C@]2(N([H])C2([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H],1.9039
train_5285,[H]C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H],2.6951
train_5286,[H][C+]1[NH2+][C@@]2([H])C([H])([H])[C@@]3([H])[C@@]([H])(O1)[C@@]23[H],2.0982
train_5287,[H]C([H])([H])[C@@]1([H])[C@@]2([H])O[C@]1([H])[C@@]1([H])C([H])([H])[C@@]21[H],1.6213
train_5288,[H]O[C@]1([H])C2=C(OC([H])=C2[H])N([H])C1([H])[H],1.2579
train_5289,[H]C1=NC([H])=C2C([H])=C([H])[C@]([H])(C([H])([H])[H])N12,3.9696
train_5290,[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])C([H])([H])O1,1.6384
train_5291,[H]O[C@@]([H])(C#N)C#CC([H])(C([H])([H])[H])C([H])([H])[H],4.2034
train_5292,[H]C1([H])O[C@@]2([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]3([H])[C@]24O1,0.8921
train_5293,[H]C1=C(N([H])[H])[C@]2(C([H])([H])[H])N(C1=O)C2([H])[H],6.7125
train_5294,[H]N1C([H])([H])[C@@]12[C@]1([H])O[C@]1([H])[C@]1([H])O[C@]21[H],2.6283
train_5295,[H]C(=O)C1=C([H])N([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],5.2139
train_5296,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12[H],1.2909
train_5297,[H]OC(C1=C([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H],1.4211
train_5298,[H]C1=C2N([H])C([H])([H])C([H])([H])N2N=N1,5.8404
train_5299,[H]C#C[C@]12C([H])([H])[N@@H+]3[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]32[H],1.1021
train_5300,[H]C(=O)N([H])C([H])([H])C([H])([H])[NH2+][C+]([H])OC([H])([H])[H],2.5193
train_5301,[H]N1[C@]23C([H])([H])OC([H])([H])[C@]12C([H])([H])C3([H])[H],2.8975
train_5302,[H][N-]C1N(C([H])=O)C([H])([H])[C@]1(O[H])C([H])([H])[H],3.2469
train_5303,[H]C1([H])[C@]2([H])[C@]3([H])[C@@]4([H])C56([H])OC145[C@]6([H])[C@@]32[H],2.3177
train_5304,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])[H],3.281
train_5305,[H]ON=C(C([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])O[H],2.2596
train_5306,[H]O[C@]1([H])C([H])([H])[C@]1([H])N(C([H])=O)C([H])([H])[H],4.7265
train_5307,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.901
train_5308,[H]C(=O)N1[C@@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]12[H],3.2673
train_5309,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C1([H])[H],0.9109
train_5310,[H]C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.7711
train_5311,[H]OC(C([H])([H])[H])([C@]1([H])N([H])C1([H])[H])[C@]1([H])N([H])C1([H])[H],1.2091
train_5312,[H]C1=C(C([H])([H])[H])N(C([H])([H])[H])C(=O)N([H])C1([H])[H],3.1386
train_5313,[H][N-][C+]([H])OC([H])([H])[C@@]([H])(N([H])C([H])=O)C([H])([H])[H],2.9808
train_5314,[H]N([H])C1=NOC(C([H])([H])[H])=C1C#N,1.4481
train_5315,[H]O[C@@]12C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.8831
train_5316,[H][N-][C+]([H])OC([H])([H])C([H])([H])O[C+]([H])[N-][H],2.7248
train_5317,[H][N-]C1O[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]12[H],2.9839
train_5318,[H][N-]C1OC([H])([H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],3.2072
train_5319,[H]OC([H])([H])[C@]1([H])C(=O)[C@]([H])(C#N)N1[H],4.2797
train_5320,[H]C1=NN(C([H])([H])C([H])([H])C([H])([H])[H])C(N([H])[H])=N1,3.7383
train_5321,[H]OC([H])([H])[C@]1([H])OC([H])([H])OC([H])=NC1([H])[H],0.9021
train_5322,[H]C(=O)N([H])C([H])([H])C([H])([H])[C@@]([H])(C#N)N([H])[H],6.3715
train_5323,[H]C1=NC2=C(N1C([H])([H])[H])C([H])([H])C([H])=C2[H],4.0942
train_5324,[H]C(=O)[C@]12[C@]3([H])O[C@@]1([H])[C@@]2([H])OC3([H])[H],1.5306
train_5325,[H]C(=O)N([H])C1=NN([H])N=C1N([H])[H],2.2592
train_5326,[H]C#C[C@]12C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C#N,3.8703
train_5327,[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],3.2788
train_5328,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H],0.1908
train_5329,[H]C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9516
train_5330,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])O[C@]2([H])[C@@]13[H],1.5898
train_5331,[H]C1=NC2=C(/C(N([H])[H])=C(/[H])O2)N1[H],4.7778
train_5332,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@@]2([H])C([H])([H])OC1([H])[H],1.7454
train_5333,[H]C(=O)C1=NON=C1C([H])([H])[H],4.2712
train_5334,[H]C1=C([H])C(F)=C(C([H])([H])[H])C([H])=C1[H],1.0278
train_5335,[H]C#CC([H])([H])[C@@]12[N@@H+]3C([H])([H])[C@]3([H])[C@]1([H])C2([H])[H],1.2082
train_5336,[H][N-]C1=C(O[H])C(N([H])[H])=[N+]([H])C([H])=C1[H],4.4022
train_5337,[H]OC([H])([H])C([H])(C#CC([H])([H])[H])C([H])([H])O[H],2.0693
train_5338,[H]OC1=C([H])OC(/N=C(\[H])N([H])[H])=N1,4.4816
train_5339,[H]N1[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[C@]1([H])OC1([H])[H],2.5015
train_5340,[H][N-][C+]([H])O[C@]1([H])O[C+]([H])[NH2+][C@]1([H])C([H])([H])[H],3.1685
train_5341,[H]O[C@@]([H])(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,3.0542
train_5342,[H]O[C@@]1(C([H])([H])[H])C([H])([H])N([H])[C@]1([H])C(=O)C([H])([H])[H],1.7933
train_5343,[H]C#CC(=O)[C@]1([H])C(=O)OC1([H])[H],3.3326
train_5344,[H]O[C@]1([H])[C@]2([H])C([H])=C([H])C([H])([H])[C@@]1([H])[C@]2([H])O[H],2.5234
train_5345,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],1.3705
train_5346,[H]C([H])([H])[C@]1([H])[NH2+]C([C@]2([H])OC2([H])[H])OC1([H])[H],2.0751
train_5347,[H]C1=C([H])C([H])([H])C2=C1C(C([H])([H])[H])=NO2,3.0232
train_5348,[H]C1=C([H])C2(OC([H])([H])C([H])([H])O2)C([H])([H])C1([H])[H],0.5447
train_5349,[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C#N)C([H])([H])[H],4.1737
train_5350,[H]N1C(=O)N2C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C1([H])[H],4.3993
train_5351,[H]O[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12N([H])C2([H])[H],2.9666
train_5352,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])N([H])[C@@]2([H])[C@]12N([H])C2([H])[H],2.2639
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train_5358,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)C([H])([H])C1([H])[H],2.276
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train_5360,[H]C([H])([H])OC([H])([H])[C@@]([H])(C#N)C(=O)C([H])([H])[H],2.4538
train_5361,[H][C+]1[NH2+][C@@]2(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O1,1.4473
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train_5363,[H]C1([H])C([H])([H])C1([H])[C@@]1(C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.7255
train_5364,[H]C#CC1(C([H])([H])[H])C23([H])OC12([H])C3([H])[H],2.1179
train_5365,[H]N([H])/C(C(C#N)C#N)=[N+](/[H])C([H])([H])[H],8.5748
train_5366,[H]C(=O)[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],2.5439
train_5367,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)[C@@]2([H])[N@@H+]1C2([H])[H],2.8851
train_5368,[H]C1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])O1,1.6728
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train_5370,[H]C#C[C@@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],1.1711
train_5371,[H]N([H])C(=O)[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],2.6476
train_5372,[H]C1=NOC2=C1N([H])C([H])([H])C2([H])[H],3.8789
train_5373,[H]C#C[C@]1(C#N)N([H])[C@]1([H])C([H])=O,2.2323
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train_5375,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])C(=O)N([H])C([H])([H])C1([H])[H],3.5627
train_5376,[H]O[C@]1([H])C(=O)N2C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],3.8434
train_5377,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],1.392
train_5378,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@@]4([H])[C@@]([H])([C@@]31C([H])([H])[H])[C@@]24[H],2.1956
train_5379,[H]C([H])(C#N)[C@@]1([H])[C@]2([H])O[C@@]1([H])C2=O,2.989
train_5380,[H]O[C@@]1([H])C(=O)N(C([H])([H])[H])C([H])=C1[H],4.1438
train_5381,[H]C#CC1=NC(N([H])[H])=NC([H])=N1,2.4318
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train_5384,[H]O[C@@]12C([H])=C([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@]32[H],1.3006
train_5385,[H]ON[C@H]1[C@]2([H])[N@@H+]3C([H])([H])C([H])([H])[C@@]1([H])[C@@]32[H],1.2144
train_5386,[H]C#C[C@]1([H])[N@H+]2C([H])([H])C([H])([H])O[C@]1([H])C2([H])[H],0.7982
train_5387,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],1.6959
train_5388,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2([H])[C@]13[H],0.2884
train_5389,[H]O[C@]1(C#CC([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.5017
train_5390,[H]C#CC([H])([H])C1=C([H])C([H])([H])OC1[N-][H],2.7171
train_5391,[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.2494
train_5392,[H]N1C([H])([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])OC([H])([H])[H],4.0595
train_5393,[H]C(=O)/C(=N/C([H])([H])[H])N([H])[H],2.7489
train_5394,[H]OC([H])([H])C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],3.1996
train_5395,[H]C1([H])O[C@@]2([H])[C@@]([H])(C([H])([H])[H])OC([H])([H])[C@@]2([H])C1([H])[H],1.6834
train_5396,[H]C([H])([H])C(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],2.4968
train_5397,[H]C#C[C@]12OC(=O)[C@@]1(C([H])([H])[H])C2([H])[H],4.2039
train_5398,[H]O[C@]1([H])[C@@]2([H])C([H])=C([H])[C@]1([H])[C@]2([H])O[H],2.5552
train_5399,[H]O[C@]1([H])C([H])([H])/C([H])=C(/[H])C([H])([H])OC([H])([H])C1([H])[H],2.2171
train_5400,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C1([H])[H],1.8138
train_5401,[H]C(=O)N([H])C([H])([H])C(=O)C([H])([H])C([H])=O,2.3041
train_5402,[H]C1([H])[N@@H+]2[C@@]1([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])[C@]21[H],1.6052
train_5403,[H]C1([H])[C@]2([H])[N@H+]3[C@@]4([H])[C@]2([H])[C@@]2([H])[C@]1([H])[C@@]2([H])[C@@]34[H],1.8032
train_5404,[H]N([H])[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,3.5426
train_5405,[H]C(=O)C#C[C@]1(C([H])=O)N([H])C1([H])[H],2.9343
train_5406,[H]C1([H])[C@]2([H])[N@@H+]3[C@@]1([H])[C@]1([H])O[C@@]2([H])[C@]31C([H])([H])[H],0.4013
train_5407,[H][N-]C1N([H])[C@@]2([H])C([N-][H])O[C@]1([H])C2([H])[H],1.9703
train_5408,[H]C#C[C@]([H])(O[H])[C@@]1([H])OC([H])([H])C([H])=C1[H],2.0965
train_5409,[H]C#CC(=O)C#CC([H])([H])C#C[H],3.3177
train_5410,[H]C(=O)[C@]12N([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H],2.6466
train_5411,[H]C1([H])C([H])([H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])C#N,5.0854
train_5412,[H]C#C[C@@](O[H])(C([H])([H])[H])[C@]1([H])O[C@]1([H])C([H])([H])[H],1.5185
train_5413,[H]C1([H])C(=O)[C@]2([H])[N@H+]1C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],2.4675
train_5414,[H]C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,3.5213
train_5415,[H]/N=C(\[H])N(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H],2.0156
train_5416,[H]O[C@]1([H])C(=O)[C@]2([H])N([H])[C@]2([H])C([H])=C1[H],4.4664
train_5417,[H]N1[C@@]([H])(C2=NC([H])([H])C([H])([H])O2)[C@@]1([H])C([H])([H])[H],2.0532
train_5418,[H]C1=C([H])[C@]2([H])[C@]3([H])OC([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],1.5853
train_5419,[H][N-]C1N([H])[C@@]([H])(C#N)C(=O)C1([H])[H],3.2272
train_5420,[H]C(=O)C([H])([H])C1=NC([H])=NC([H])=C1[H],1.9488
train_5421,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C([H])([H])C(F)(F)F,2.2908
train_5422,[H]C([H])([H])C([H])([H])[C@@]1([H])OC12C([H])([H])C([H])([H])C2([H])[H],1.7134
train_5423,[H][N-][C@@H]1OC([H])([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]12[H],3.9313
train_5424,[H]O[C@]1([H])C([H])=C([H])C([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H],0.6421
train_5425,[H]C1([H])[N@H+]2[C@@]3([H])C(=O)[C@]2(C1([H])[H])C([H])([H])C3([H])[H],1.9079
train_5426,[H]/N=C(\N([H])C([H])=O)[C@@]([H])(O[H])C([H])=O,2.4079
train_5427,[H][N-]C1O[C@@]([H])([C@]2([H])O[C@]2([H])C([H])([H])[H])C1([H])[H],3.4134
train_5428,[H][N-]C1OC([H])=C([H])N=C([H])C1=O,3.6841
train_5429,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)OC([H])([H])[H],2.576
train_5430,[H]OC([H])([H])C1=C([H])C(C([H])([H])[H])=NC([H])=C1[H],1.4878
train_5431,[H]N1[C@@H]2[NH2+][C@]3([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@]34C([H])([H])[H],3.9437
train_5432,[H]C1([H])[N@@H+]2C([H])([H])[C@]2(C([H])([H])[H])[C@]2([H])C([H])([H])O[C@]12[H],1.6804
train_5433,[H]C1=C(F)N=C(N([H])[H])C(=O)O1,1.6235
train_5434,[H]N(C([H])([H])[H])[C@@]12C(=O)OC([H])([H])[C@]1([H])C2([H])[H],3.4073
train_5435,[H]C1=C([H])[C@@]2(OC([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],0.9294
train_5436,[H]N1[C@@]2(C#N)[C@@]3([H])[C@]1([H])C([H])([H])N([H])[C@@]23[H],5.294
train_5437,[H]N1[C@]2([H])[C@@]3(O[C@]3([H])C([H])([H])[H])C(=O)[C@]12[H],3.8823
train_5438,[H]O[C@@]1(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H],1.616
train_5439,[H]C([H])([H])[C@@]12[N@@H+]3[C@@]4([H])[C@@]([H])([C@@]31[H])[C@]42[H],1.8266
train_5440,[H]C1=NC([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,2.2797
train_5441,[H][C+]1[NH2+][C@]2([H])C([H])([H])[C@]2(C([H])([H])C([H])([H])C([H])([H])[H])O1,1.871
train_5442,[H]O[C@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]4([H])[C@@]2([H])[C@]4([H])[C@@]31[H],1.6986
train_5443,[H]N1[C@]2([H])C([H])([H])[C@]3([H])O[C@]3(C#N)[C@]12[H],4.9172
train_5444,[H]C([H])([H])C1=C(C2([H])C([H])([H])C2([H])[H])C([H])([H])OC1([H])[H],2.0018
train_5445,[H]N([H])C(=O)C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.8066
train_5446,[H]C([H])([H])[N@H+]1C([H])([H])[C@@](C#N)(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],4.7158
train_5447,[H]N1C(=O)N2C([H])([H])[C@@]2([H])C1=O,1.8302
train_5448,[H]C1=C([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])C1([H])[H],1.8328
train_5449,[H]C#CC#CC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.1511
train_5450,[H]N([H])C(=O)[C@@]([H])(C#CC([H])([H])C([H])([H])[H])N([H])[H],4.1619
train_5451,[H]C1=C([H])[C@]2([H])[C@]([H])(C1([H])[H])[C@]1([H])O[C@@]12C([H])([H])[H],1.6585
train_5452,[H]C1([H])C([H])([H])[C@]2(OC([H])([H])[C@]23C([H])([H])C3([H])[H])C1([H])[H],1.5663
train_5453,[H]C1([H])N2C(=O)C([H])([H])[C@@]3(OC3([H])[H])[C@]21[H],3.4487
train_5454,[H]C([H])([H])C1(OC2([H])C([H])([H])C2([H])[H])C([H])([H])OC1([H])[H],2.147
train_5455,[H]C([H])([H])C([H])([H])C#N,3.9233
train_5456,[H]O[C@]1([H])C(=O)[C@]([H])(O[H])[C@@]12N([H])C2([H])[H],1.2984
train_5457,[H]/C1=C(\[H])N2/C(=C(/[H])C1=O)C([H])([H])C2([H])[H],7.0084
train_5458,[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],1.329
train_5459,[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])=O)[C@]1([H])OC1([H])[H],2.5493
train_5460,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])C([H])([H])[H])N([H])[C@@]21[H],2.6167
train_5461,[H]C1=C([H])C([H])=C(N([H])C(=O)N([H])[H])O1,3.575
train_5462,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])C2([H])[H],1.4814
train_5463,[H]C#C[C@]1([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]13[H],0.8776
train_5464,[H]O[C@@]1([H])[C@]2([H])[C@@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[C@]21[H],2.5703
train_5465,[H]N1[C@@]2([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],2.3722
train_5466,[H]N1/C2=N/C(C([H])([H])[H])=N\N2C([H])([H])C1([H])[H],3.7374
train_5467,[H]C(=O)[C@@]12O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32C([H])([H])[H],4.8624
train_5468,[H]C(=O)C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.4043
train_5469,[H]C([H])([H])[N@@H+]1[C@@]2([H])[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12C([H])([H])[H],1.2824
train_5470,[H]N1C([H])([H])[C@]1([H])[C@]1([H])N([H])C(=O)C([H])([H])C1([H])[H],3.0444
train_5471,[H]C1=NC([H])([H])C([H])([H])[C@@]2(OC2([H])[H])C([H])([H])O1,2.9299
train_5472,[H]OC1=C(O[H])C([H])=C(N([H])[H])C([H])=C1[H],2.1694
train_5473,[H]C#CC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])O[H],3.4221
train_5474,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],0.1616
train_5475,[H]C1=C([H])C([H])([H])C([H])([H])N1C(=O)OC([H])([H])[H],1.8586
train_5476,[H]C([H])([H])/C1=C2\C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C1([H])[H],0.137
train_5477,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.4788
train_5478,[H]C#CC(=O)C([H])(C#C[H])C#C[H],2.7096
train_5479,[H][N-]C1=C([H])N=C(N([H])[H])C(N([H])[H])O1,3.8719
train_5480,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.3701
train_5481,[H]O[C@@]12/C([H])=C(/[H])C([H])([H])[C@]1([H])OC([H])([H])C2([H])[H],1.9479
train_5482,[H]OC1=NC([H])=C([H])N=N1,3.6923
train_5483,[H]N([H])[C@]12[C@@]3([H])[N@@H+]4[C@@H]([NH2+][C@@]1([H])[C@@]42[H])C3([H])[H],2.7479
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train_5485,[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.4198
train_5486,[H]C#C[C@@]12C(=O)O[C@]1([H])[C@]2([H])O[H],3.4068
train_5487,[H]C1=C2C([H])([H])O[C@]2([H])C([H])([H])C(=O)N1[H],3.3669
train_5488,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])OC([H])([H])O[C@]21[H],1.1697
train_5489,[H]C#C[C@@]1([H])N(C([H])=O)[C@@]1([H])C([H])([H])C([H])([H])[H],3.7064
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train_5491,[H]OC([H])([H])[C@]1([H])N(C(=O)C#N)C1([H])[H],3.8276
train_5492,[H]C(=O)N1N=C(N([H])[H])OC1=O,4.6713
train_5493,[H]OC([H])([H])C1=C([H])N(C([H])([H])[H])N=C1[H],1.7893
train_5494,[H]C1([H])O[C@@]1([H])C(=O)C#N,3.6984
train_5495,[H]/N=C(\N([H])C(=O)C([H])([H])O[H])C([H])([H])C([H])([H])[H],4.0965
train_5496,[H]C1([H])C(=O)O[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.6048
train_5497,[H]O[C@@]1([H])C([H])([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],0.5595
train_5498,[H]C1=NC([H])([H])C(=O)C([H])([H])O1,1.3859
train_5499,[H]C1([H])O[C@]2(C([H])([H])[H])OC([H])([H])[C@@]1([H])OC2([H])[H],0.7094
train_5500,[H]C1=C([H])C([H])=C(C([H])([H])[H])C([H])=C1[H],0.325
train_5501,[H]OC1(C(=O)[C@]2([H])N([H])C2([H])[H])C([H])([H])C1([H])[H],2.8839
train_5502,[H]N1[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12C#N,5.0937
train_5503,[H]N([H])C(=O)N([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]12[H],1.9441
train_5504,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])C#N,7.2936
train_5505,[H][N-]C1N(C([H])=O)[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],4.6876
train_5506,[H]C([H])([H])[C@]12C([H])([H])[C@@]1([H])C(=O)[C@@]2([H])C#N,5.3351
train_5507,[H]O[C@@]1(C([H])=O)[C@@]2(C([H])([H])[H])C([H])([H])O[C@@]12[H],2.0385
train_5508,[H]C1([H])OC([H])([H])[C@@]([H])(C2([H])C([H])([H])C2([H])[H])C1=O,1.7843
train_5509,[H]OC1(C2=C([H])N=NO2)C([H])([H])C1([H])[H],3.7667
train_5510,[H]C([H])([H])C#CC#CC#CC([H])([H])[H],0.0005
train_5511,[H]N([H])[C@@]1(C([H])([H])[H])[C@]([H])(C#N)[C@]2([H])O[C@@]21[H],4.7822
train_5512,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C([H])([H])C3(C([H])([H])C3([H])[H])[C@@]12[H],1.2489
train_5513,[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.2794
train_5514,[H][N-][C@@H]1OC([H])([H])C([H])=C([H])[C@]12OC2([H])[H],3.8446
train_5515,[H]OC([H])([H])[C@@]1(C([H])([H])[H])[N@H+](C([H])([H])C([H])=O)C1([H])[H],1.9266
train_5516,[H]C([H])([H])C([H])([H])O[C@]12[C@@]3([H])[N@@H+]4[C@@]3([H])[C@@]1([H])[C@@]42[H],1.5136
train_5517,[H]C(=O)[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],2.8045
train_5518,[H]C(=O)C([H])([H])O[C+]([H])[NH2+]C([H])(C([H])([H])[H])C([H])([H])[H],2.54
train_5519,[H][N-]C1OC([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],3.0112
train_5520,[H]C(=O)[C@@]([H])(C#CC#N)N([H])C([H])([H])[H],4.3636
train_5521,[H]C([H])([H])O[C@]1([H])[C@]2([H])C([H])([H])O[C@@]21C([H])([H])C([H])([H])[H],2.4084
train_5522,[H][N-]C1=C([N-][H])C([H])=C([H])N=C([H])O1,2.3352
train_5523,[H]C(=O)C1=NC([H])([H])C([H])([H])N1C([H])=O,5.6663
train_5524,[H]C(=O)C#C[C@]1([H])N([H])[C@]1([H])C([H])([H])C([H])([H])[H],4.3301
train_5525,[H][N-]C1O[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H],2.81
train_5526,[H]C(=O)C([H])([H])N([H])C([H])([H])C#N,2.3616
train_5527,[H]C1([H])C([H])([H])C12[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],0.2275
train_5528,[H][N-]C1N([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=NC1([H])[H],3.7542
train_5529,[H]C([H])([H])[NH2+]C1OC([H])([H])O[C@@]1([H])C([H])([H])[H],1.2353
train_5530,[H]OC1=C([H])OC(OC([H])([H])[H])=N1,2.0848
train_5531,[H]C#C[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],0.8844
train_5532,[H]C1([H])[C@]2([H])[N@H+]3[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]1([H])[C@]24[H],1.7808
train_5533,[H]C#C[C@]1(C([H])([H])[C@]2([H])OC2([H])[H])N([H])C1([H])[H],2.7825
train_5534,[H][N-]C1OC([H])([H])[C@@]12O[C@]2([H])C([H])([H])[H],3.0329
train_5535,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],1.5835
train_5536,[H]O[C@]1([H])C(=O)N([H])C(=O)N([H])C1([H])[H],1.9563
train_5537,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]12[H],1.13
train_5538,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]12[H],1.3752
train_5539,[H]C#C[C@]1(C([H])([H])O[H])N([H])[C@@]1([H])C([H])=O,2.3439
train_5540,[H]C#C[C@]1(C([H])([H])O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H],1.7819
train_5541,[H]C1=NC2=C(C([H])=N1)N([H])/C([H])=C\2[H],4.8037
train_5542,[H]N(C(=O)[C@]1([H])OC1([H])[H])C([H])([H])[H],2.5116
train_5543,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C1=O,1.6432
train_5544,[H]N([H])C(=O)[C@@]1([H])N(C(=O)C([H])([H])[H])C1([H])[H],3.0781
train_5545,[H]N(C(=O)C([H])([H])C([H])([H])[H])/C(=N/C([H])([H])[H])C([H])([H])[H],1.1795
train_5546,[H]C1=C([H])N([H])N=C1[C@]([H])(C#N)C([H])([H])[H],4.7867
train_5547,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]2([H])N([H])[C@@]2([H])C1([H])[H],2.1644
train_5548,[H]N1[C@]2([H])[C@]3([H])O[C@]3(C([H])([H])C#N)[C@]12[H],1.378
train_5549,[H]C([H])([H])OC(=O)[C@]1([H])OC([H])([H])C([H])([H])C1([H])[H],2.2992
train_5550,[H]C(=O)[C@@]1([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],3.0494
train_5551,[H]C#CC#C[C@]1([H])OC1([H])[H],1.6841
train_5552,[H]OC1=C(C([H])([H])[H])N=C(C([H])([H])[H])C([H])=N1,0.7097
train_5553,[H]C1([H])C([H])([H])C12[C@@]1([H])C([H])([H])[N@H+]3[C@]2([H])[C@@]3([H])C1([H])[H],1.6837
train_5554,[H]O[C@@]1(C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],1.6979
train_5555,[H]C([H])([H])[N@@H+]1[C@]2(C#N)[C@]3([H])O[C@]3([H])[C@]12[H],3.9082
train_5556,[H]C1([H])OC([H])([H])C12O[C@]2([H])[C@]1([H])OC1([H])[H],1.6695
train_5557,[H]C1=C([H])[C@@]2([H])[N@@H+]3C([H])([H])[C@@]2(C#N)[C@]13[H],2.3851
train_5558,[H]O/N=C(\C([H])([H])O[H])C([H])([H])C([H])([H])O[H],2.4532
train_5559,[H]C1=C([H])C([H])=C(N2C([H])([H])[C@]2([H])C([H])([H])[H])O1,1.3744
train_5560,[H]C1([H])[C@]2([H])C(=O)C(=O)N3[C@]2([H])[C@]31[H],5.2364
train_5561,[H]C(=O)C([H])([H])C#CC#N,3.1893
train_5562,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],0.7646
train_5563,[H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],1.533
train_5564,[H]C(=O)[C@]1([C@]2([H])OC2([H])[H])OC1([H])[H],3.7986
train_5565,[H]C1([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])OC1([H])[H],0.4302
train_5566,[H]C1=C(NC([H])([H])[H])C(F)=C([H])[N+]([H])=C1[H],5.748
train_5567,[H]N1C(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],3.881
train_5568,[H][C-]1[C@H]2[C@@]([H])(C#N)[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]23[H],3.9872
train_5569,[H]C1([H])O[C@@]2([H])[C@@]3(C([H])([H])[H])O[C@@]([H])(C1([H])[H])[C@]32[H],1.4185
train_5570,[H][N-]C1=C(N([H])[H])N=C([H])[CH+](C([H])([H])[H])O1,0.9013
train_5571,[H]N1[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]13[H],0.1866
train_5572,[H]N1C([NH2+]C([H])([H])[H])[C@]([H])(N([H])[H])[C@]1([H])C#N,3.6843
train_5573,[H]C1([H])O[C@@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.6213
train_5574,[H]C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C#N)C([H])([H])[H],2.3497
train_5575,[H]C#CC1=C([H])C([H])([H])OC([H])([H])[C@]1([H])O[H],1.7557
train_5576,[H]/C1=N/C([H])([H])/C([H])=C(/[H])C([H])([H])OC([H])([H])O1,1.772
train_5577,[H]C1=C([H])[C@]23C(=O)O[C@@]2(C1([H])[H])C3([H])[H],4.3623
train_5578,[H]C#C[C@]1([H])C([H])([H])[C@]1(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.7546
train_5579,[H]/C(=N\C([H])([H])[H])N([H])C([H])(C#N)C#N,4.7505
train_5580,[H]O/N=C(\C([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],0.5051
train_5581,[H]C1([H])C([H])([H])C12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],0.2142
train_5582,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])O[C@@]1([H])C([H])([H])O[H],3.6156
train_5583,[H]O[C@@]12[C@H]3[NH2+]C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])O3,3.2395
train_5584,[H]O[C@]1([H])[C@]([H])(O[H])[C@]12N([H])C([H])([H])[C@@]2([H])O[H],1.4969
train_5585,[H]C#C[C@]1([H])O[C@]1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.7108
train_5586,[H]N([H])C(=O)[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]12[H],3.3838
train_5587,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]2([H])C(=O)C([H])([H])[C@@]12[H],3.0158
train_5588,[H]OC([H])([H])[C@@]1(C(=O)C([H])([H])C([H])([H])[H])N([H])C1([H])[H],1.7017
train_5589,[H]C1=C(C#N)N2C(=C1[H])C([H])([H])C2([H])[H],5.2975
train_5590,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],1.7031
train_5591,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.2783
train_5592,[H]C1=C([H])[C@@]23C([H])([H])[C@]2(C1([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H],0.296
train_5593,[H][C@@]12O[C@@]3(C#N)[C@@]([H])(C1=O)[C@@]23[H],3.2719
train_5594,[H]C#CC1=C(C#C[H])ON=N1,3.9221
train_5595,[H]C(=O)C1=C([H])N2C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],2.8937
train_5596,[H]C#CC(C#C[H])(C([H])([H])O[H])C([H])([H])O[H],3.2082
train_5597,[H]C1=C([H])C2(OC1([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],1.26
train_5598,[H]C#C[C@@]([H])(OC([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H],1.7892
train_5599,[H]O[C@]1([H])C2=C(N([H])[H])N=C([H])N2C1([H])[H],3.6174
train_5600,[H]C1(C#CC#N)OC([H])([H])C([H])([H])O1,4.498
train_5601,[H]C#C[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],1.7673
train_5602,[H]C1=C(C(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])OC1([H])[H],3.2533
train_5603,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]21[H],0.1814
train_5604,[H]/C1=C2\C([H])([H])[C@]3([H])[C@@]2([H])[C@]3([H])C([H])([H])OC1([H])[H],1.5139
train_5605,[H]/N=C(/N([H])C1=C([H])N=NO1)C([H])([H])[H],7.0146
train_5606,[H]C([H])([H])OC([H])([H])C([H])([H])[C@@]1([H])OC([H])([H])C1=O,1.8682
train_5607,[H]O[C@@]1([H])C([H])([H])N([H])[C@@]1([H])C#CC([H])=O,4.5627
train_5608,[H][N-]C(OC(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],3.6155
train_5609,[H]O[C@@]1([H])C(=O)[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]2([H])C1([H])[H],1.8814
train_5610,[H]C#CC1=NOC(C([H])([H])[H])=C1[H],3.2044
train_5611,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]2([H])C([H])([H])[C@@]13C([H])([H])O[C@]32[H],2.3764
train_5612,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.7281
train_5613,[H][N-]C1=[N+]([H])C([H])=NC([H])=C1F,1.5653
train_5614,[H]N1[C@]2([H])C([H])([H])OC([H])([H])[C@]12C#CC([H])([H])[H],1.501
train_5615,[H]OC1=NOC(=O)C([H])=N1,2.4159
train_5616,[H]/C1=N/C([H])([H])[C@]([H])(C([H])([H])[H])OC([H])([H])C([H])([H])O1,1.4337
train_5617,[H]C([H])([H])[N@H+]1C([H])([H])C234OC2([H])([C@]3([H])C([H])([H])[H])[C@@]14[H],1.7438
train_5618,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C1([H])C([H])([H])C1([H])[H],1.2053
train_5619,[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@@]1([H])[C@]2([H])C#N,3.9557
train_5620,[H]N1[C@]2(C(=O)C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12[H],3.4448
train_5621,[H]C#C[C@]1([H])O[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.7222
train_5622,[H]O[C@@]12C([H])([H])C3(C([H])([H])C3([H])[H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.257
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train_5627,[H]O[C@@]1([H])[C@@]2([H])OC(=O)[C@@]([H])(N([H])[H])[C@]21[H],4.9805
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train_5629,[H]C1=N/C2=C([H])/C([H])=C(/[H])N2N=C1[H],0.7765
train_5630,[H]C#C[C@@]12O[C@@]3([H])[C@@](C([H])([H])[H])(C1([H])[H])[C@@]23[H],2.0181
train_5631,[H]C#C[C@]([H])(O[H])C1(C#N)C([H])([H])C1([H])[H],3.8216
train_5632,[H]C#CC([H])([H])C#C[C@]1([H])OC1([H])[H],1.487
train_5633,[H]/N=C(\[H])N([H])C1=C([H])N(C([H])([H])[H])N=N1,2.2995
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train_5636,[H]C1([H])O[C@]12[C@]1([H])O[C@]1([H])[C@@]21OC1([H])[H],1.4625
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train_5638,[H]C(=O)C1=NC([H])=C(F)C([H])=N1,3.6035
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train_5644,[H]O[C@@]12C(=O)O[C@]1([H])[C@]2(O[H])C([H])([H])[H],2.9959
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train_5657,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],2.1225
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train_5668,[H]C1=C([H])C(N([H])[H])=C([C@]2([H])N([H])C2([H])[H])O1,1.8351
train_5669,[H]O[C@@]([H])(C([H])([H])OC([H])([H])C#N)C([H])([H])C([H])([H])[H],3.5275
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train_5677,[H]C1=C(N([H])[H])N(C([H])([H])C([H])([H])[H])N=N1,5.3217
train_5678,[H]C#C[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.4286
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train_5684,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.6677
train_5685,[H]OC([H])([H])[C@]1([H])N([H])[C@]1(C([H])=O)C([H])([H])C([H])([H])[H],1.4041
train_5686,[H]OC([H])([H])C1=C(C([H])([H])C([H])([H])[H])N=NN1[H],5.4834
train_5687,[H]N([H])C(=O)[C@]1([H])O[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.995
train_5688,[H]OC([H])([H])[C@@]12C([H])([H])[C@@]3([H])OC([H])([H])[C@]1([H])[C@@]23[H],1.1105
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train_5690,[H]OC([H])([H])C([H])([H])OC(=O)C([H])([H])C#N,2.874
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train_5692,[H][N-]C1=C([H])C(C#N)C([H])([H])C([H])([H])O1,3.9601
train_5693,[H]C1=C(C#N)N([H])C(=O)OC1([H])[H],3.2791
train_5694,[H][N-]C1O[C@@]2([H])[C@@]3(C([H])([H])[H])N([H])[C@@]3([H])[C@@]12[H],4.3189
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train_5697,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C#CC#N)C([H])([H])[H],6.4698
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train_5699,[H]C([H])([H])[C@]1([H])[N@@H+]2[C@]3(C([H])([H])[H])[C@]([H])([C@@]21[H])[C@@]3([H])C([H])([H])[H],1.5546
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train_5701,[H]C1=C([H])C([H])([H])/C2=C(\[H])N([H])/C(C([H])([H])[H])=C\12,1.8096
train_5702,[H]OC([H])([H])[C@]1([H])C23([H])OC12([H])[C@]3([H])O[H],0.4774
train_5703,[H]O[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],1.3053
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train_5706,[H]C#C[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])[N@@H+](C([H])([H])[H])[C@]32[H],0.5813
train_5707,[H]C1=C(C([H])([H])[H])C(C([H])([H])[H])=NOC1=O,6.0863
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train_5709,[H][N-]C1OC([H])([H])[C@]([H])([C@]2([H])N([H])C2([H])[H])O1,3.6222
train_5710,[H]C#CC([H])([H])C([H])([H])C1=C([H])C([H])=C([H])N1[H],1.5471
train_5711,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],1.5963
train_5712,[H]C1=C([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@]1([H])C#N,5.071
train_5713,[H]ON[C@@H]1C([H])([H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])[H],0.8311
train_5714,[H]C1=C([H])[C@]23C([H])([H])O[C@@]2([H])C([H])([H])[C@@]1([H])C3([H])[H],1.568
train_5715,[H]N([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]21C#N,5.1934
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train_5718,[H]C1([H])O[C@@]2([H])[C@]3([H])O[C@@]2([H])[C@@]1([H])C3=O,2.6308
train_5719,[H]N1C([H])([H])[C@]2([H])[C@]([H])(C#N)[C@]12C#N,4.4041
train_5720,[H]C#CC1=C([H])[C@@]2([H])C([H])([H])[N@H+]3[C@]1([H])[C@]32[H],1.5866
train_5721,[H]OC([H])([H])C([H])([H])N([H])C(=O)[C@]1([H])OC1([H])[H],2.2665
train_5722,[H]C1=C([H])[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],2.522
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train_5724,[H]C1([H])[C@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@]34[H],1.4257
train_5725,[H]C1([H])OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])O1,3.7739
train_5726,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],1.3584
train_5727,[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],4.2154
train_5728,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])[N@H+]4C([H])([H])[C@@]13[C@]42[H],2.0865
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train_5731,[H]C#C[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.4267
train_5732,[H]OC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.2145
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train_5734,[H]O[C@]12C([H])([H])C(=O)[C@]([H])(C1([H])[H])[C@]2([H])O[H],3.0614
train_5735,[H][N-][C+]([H])OC([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],4.2645
train_5736,[H]C([H])([H])O[C@]1([H])C([H])([H])[C@]2([H])O[C@@]21C([H])([H])C([H])([H])[H],2.5047
train_5737,[H]C1=C(N([H])[H])C(=O)C(C([H])([H])[H])=C([H])O1,2.7307
train_5738,[H]C1([H])C(=O)C([H])([H])N1C(=O)C#N,2.7129
train_5739,[H]C#CC([H])([H])C([H])([H])N1C([H])=C([H])C([H])=C1[H],1.3173
train_5740,[H]C(=O)C([H])([H])C1=NON=N1,1.4196
train_5741,[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])OC1([H])[H],1.94
train_5742,[H]C#CC([H])([H])C([H])([H])[N@H+]1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.6048
train_5743,[H]O[C@]1([H])[C@H]2NC([H])=C(N([H])[H])N2C1([H])[H],3.9721
train_5744,[H]N1[C@@]2([H])C(=O)[C@@]3([H])[C@]1([H])[C@@]23C#N,3.2276
train_5745,[H]O[C@]12C([H])([H])O[C@@]1([H])C21C([H])([H])OC1([H])[H],1.7089
train_5746,[H]C1([H])C([H])([H])C1([H])C([H])([H])[C@@]1(C#N)OC1([H])[H],3.6553
train_5747,[H]C1=C(C([H])([H])[H])N([H])C(=O)OC1([H])[H],4.6679
train_5748,[H]OC([H])([H])C1=NN([H])C(N([H])[H])=C1N([H])[H],2.8509
train_5749,[H][N-]C1N([H])C([H])([H])[C@@]12O[C@]2([H])C([H])([H])[H],3.9265
train_5750,[H]C#C[C@]1([H])C([H])=C([H])C([H])([H])[C@]1([H])C([H])=O,2.9779
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train_5752,[H]C(=O)C([H])([H])[C@@]12N([H])[C@]1([H])C(=O)C2([H])[H],1.2819
train_5753,[H]C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])C#N)[C@]1([H])C([H])([H])[H],4.166
train_5754,[H]C1=C([H])N([H])C2=C1OC([H])([H])O2,1.9521
train_5755,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])=O,2.5839
train_5756,[H]C(=O)[C@@]1([H])[C@@]2([H])OC3(C([H])([H])C3([H])[H])[C@]21[H],3.452
train_5757,[H]O[C@@]1([H])C([H])([H])N([H])[C@@]12C([H])([H])[C@@]2([H])C#N,4.5708
train_5758,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])=C([H])[C@]2([H])[N@H+]1C2([H])[H],0.5103
train_5759,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H],0.2302
train_5760,[H][N-]C1OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.3672
train_5761,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.2003
train_5762,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])C#N,3.0765
train_5763,[H]C#C[C@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.96
train_5764,[H]C([H])([H])C1=NC(C([H])([H])[H])=NC(C([H])([H])[H])=N1,0.0001
train_5765,[H]C1([H])[NH+]([C@]2([H])C([H])([H])O[C@]2([H])C([H])([H])[H])C1([H])[H],2.5617
train_5766,[H]C(=O)O[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])[H],2.8085
train_5767,[H][N-]C1O[C@]2([H])C([H])=C([H])[C@@]1([H])C([H])([H])C2([H])[H],3.3089
train_5768,[H][N-][C@@H]1OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],3.1963
train_5769,[H]C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],1.6709
train_5770,[H][N-]C1=[N+]([H])N=NC(=O)N1[H],4.46
train_5771,[H]C1=NC(N([H])[H])=C([H])N=C1C([H])([H])C([H])([H])[H],1.6137
train_5772,[H]C1([H])OC(=O)C2=C1N=NO2,3.2731
train_5773,[H]C(=O)N([H])/C(=N/C([H])([H])C#N)N([H])[H],3.6084
train_5774,[H]OC([H])([H])C([H])([H])N(C([H])=O)C([H])([H])C#N,5.0546
train_5775,[H]C1=NC([H])=C(N([H])[H])C([H])=C1N([H])C([H])([H])[H],3.4921
train_5776,[H]N1C([H])([H])C(C#N)(C([H])([H])OC([H])([H])[H])C1([H])[H],3.6781
train_5777,[H]N1[C@]2(C#N)C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@@]32[H],4.417
train_5778,[H]C1([H])OC(=O)[C@@]2([H])[N@@H+](C1([H])[H])C([H])([H])C2([H])[H],3.4255
train_5779,[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.3206
train_5780,[H]N1C(=O)N([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],4.4068
train_5781,[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])=O,1.7114
train_5782,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.5206
train_5783,[H]O[C@]1([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13C([H])([H])[H],1.3971
train_5784,[H]C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]2([H])C1([H])[H],0.2977
train_5785,[H]C1([H])OC2=C(O/C(C([H])([H])[H])=N\2)O1,1.2982
train_5786,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[C@]1([H])OC1([H])[H],3.603
train_5787,[H]C1=C([H])[C@]2([H])O[C@]2(C([H])([H])[H])C(=O)N1[H],3.222
train_5788,[H]O[C@]1([H])C2=C(C([H])=C([H])N2[H])C([H])([H])C1([H])[H],1.2917
train_5789,[H]O[C@@](C([H])=O)(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.1341
train_5790,[H]C1=C(N([H])C([H])([H])C([H])([H])[H])N([H])N=C1N([H])[H],3.278
train_5791,[H]N([H])[C@]1([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[H],3.1265
train_5792,[H]C1=C(C([H])([H])[H])N([H])C(=O)N(C([H])([H])[H])C1([H])[H],3.2318
train_5793,[H]C#C[C@@]12C([H])([H])C(=O)[C@]1([H])[C@]2([H])C([H])([H])[H],2.8291
train_5794,[H]OC(C([H])=O)(C([H])=O)[C@]1([H])N([H])C1([H])[H],1.3994
train_5795,[H]C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C1=O,0.9851
train_5796,[H]OC1=C(N([H])C([H])([H])[H])N(C([H])([H])[H])N=N1,3.4956
train_5797,[H]C#CC1=C([H])OC([H])=C1N([H])C([H])([H])[H],1.5717
train_5798,[H][N-]C1=NC(F)=[N+]([H])C(N([H])[H])=C1[H],6.2424
train_5799,[H]C1=C([H])[C@@]([H])(C#N)C(=O)N([H])C1([H])[H],6.5105
train_5800,[H]O[C@]12C([H])=C(C([H])([H])[H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.5818
train_5801,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],0.2477
train_5802,[H]OC([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],2.2585
train_5803,[H]C1=C([H])C([H])([H])[C@]2([H])[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])[C@]21[H],0.4138
train_5804,[H]OC([H])([H])[C@@]12C([H])([H])OC([H])([H])[C@]1([H])OC2([H])[H],2.442
train_5805,[H]O[C@]12C([H])=C([H])[C@]3([H])[C@@]1([H])[C@]3(C([H])([H])[H])C2([H])[H],1.1994
train_5806,[H]C1([H])O[C@@]([H])(C([H])([H])[H])OC([H])([H])[C@@]2([H])O[C@@]12[H],3.1214
train_5807,[H]C1=NC(N(=O)=O)=C([H])N1C([H])([H])[H],7.8182
train_5808,[H]C([H])([H])[C@]1([H])N2C(=O)[C@@]3([H])[C@]2([H])[C@@]3([H])C1([H])[H],3.8637
train_5809,[H]OC1=NC(N([H])[H])=C([H])C(C([H])([H])[H])=N1,3.0462
train_5810,[H]O[C@]1([H])C([H])([H])[C@]1(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.9622
train_5811,[H]ON[C@H]1C([H])([H])[N@@H+]2C([H])([H])[C@]12C([H])([H])O[H],1.5571
train_5812,[H]C1=NC(C(F)(F)F)=NO1,2.5524
train_5813,[H]C1([H])C([H])([H])C2(C1([H])[H])C([H])([H])C([H])([H])[C@@]21OC1([H])[H],1.6678
train_5814,[H]O[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],1.4829
train_5815,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C(=O)[C@]1([H])C([H])([H])[H],2.8652
train_5816,[H]OC([H])([H])C#CC1=C([H])N([H])N=N1,3.1486
train_5817,[H]O[C@]1([H])C([H])=C([H])C([H])=C([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.2898
train_5818,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C3([H])[H],0.0646
train_5819,[H]O[C@@]1([H])C([H])=C([H])[C@]2(N([H])[C@]2([H])C([H])([H])[H])C1([H])[H],2.3214
train_5820,[H]C(=O)[C@@]12[C@@]3([H])C(=O)[C@]1([H])[C@]2([H])N3[H],3.7597
train_5821,[H]C1([H])C([H])([H])C1([H])[C@]1([H])C([H])([H])O[C@]1([H])C#N,4.2825
train_5822,[H]C1=NOC(N([H])[H])=C1N([H])C([H])([H])C([H])([H])[H],3.7999
train_5823,[H]C1=NC(F)=C(C([H])([H])[H])N=C1C([H])([H])[H],1.6048
train_5824,[H]C1=NC([H])([H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])O1,2.1958
train_5825,[H]C#CC([H])([H])C([H])([H])C1=NC([H])=C([H])N1[H],3.4537
train_5826,[H]C#C[C@]1(C([H])([H])O[H])OC([H])([H])C([H])=C1[H],2.8209
train_5827,[H]C1([H])[NH2+][C@@H]2O[C@]([H])(C([H])([H])[H])[C@@]3([H])[N@@H+]2[C@@]13[H],3.436
train_5828,[H]OC([H])([H])[C@]12C([H])([H])[C@@]3([H])[C@]([H])(O[C@]31[H])C2([H])[H],1.5936
train_5829,[H]C([H])([H])C([H])(C1=NC([H])([H])C([H])([H])O1)C([H])([H])[H],1.237
train_5830,[H]C(=O)[C@@]12OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C2([H])[H],4.2378
train_5831,[H]N([H])[C@@]1([H])[C@@]2([H])OC(=O)[C@@]12OC([H])([H])[H],3.7405
train_5832,[H]C#C[C@]1([H])C([H])([H])OC([H])([H])[C@]1(O[H])C([H])([H])[H],1.9151
train_5833,[H][C-]1[C@@H]2C([H])([H])[C@]3([H])[C@@]4([H])[N@H+](C([H])([H])[C@@]14[H])[C@]23[H],1.3744
train_5834,[H]OC1=NN(C([H])([H])[H])C(C([H])=O)=N1,3.0928
train_5835,[H]OC([H])([H])[C@@]([H])(C(=O)[C@]1([H])N([H])C1([H])[H])C([H])([H])[H],1.8926
train_5836,[H]OC([H])([H])[C@@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],5.2694
train_5837,[H]/N=C(/N(C(=O)N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H],3.66
train_5838,[H]C1([H])OC(=O)C([H])(C([H])([H])[H])C(=O)O1,3.2174
train_5839,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=O)[C@]1([H])C2([H])[H],2.8537
train_5840,[H][N-]C1N([H])C(C([H])([H])[H])[NH2+][C@@]1([H])C([H])([H])O[H],5.5175
train_5841,[H]C1=NC2=C(O1)C([H])=C([H])N2[H],1.7223
train_5842,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.0889
train_5843,[H]C#C[C@]([H])(O[H])C(=O)C#CC([H])([H])[H],4.5234
train_5844,[H]N1[C@@]([H])(C([H])([H])[H])C(=O)[C@@]1([H])C#CC([H])([H])[H],2.238
train_5845,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[C@]12[H],1.0408
train_5846,[H]C1=NC([H])=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])=N1,2.8092
train_5847,[H]OC1=NN(C([H])=O)N=C1[H],3.7219
train_5848,[H]C1([H])N=C2N(C(=O)C([H])([H])C2([H])[H])C1([H])[H],1.204
train_5849,[H]N1C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C(=O)OC2([H])[H],3.2547
train_5850,[H]N([H])C(=O)[C@]([H])(C#N)C([H])([H])OC([H])([H])[H],1.3041
train_5851,[H]C#CC(=O)N1C([H])=NN=C1[H],4.7159
train_5852,[H]O[C@@]1([H])[C@]2([H])O[C@@]3(C([H])([H])[H])[C@]2([H])[C@]31O[H],1.7719
train_5853,[H]C1=NN(C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])=N1,3.4315
train_5854,[H]C#C[C@@]1([H])C([H])([H])[C@@]1([H])OC([H])([H])C#N,3.4213
train_5855,[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])=O,5.1011
train_5856,[H]OC([H])([H])C1=C([H])C([H])=NOC1=O,4.7457
train_5857,[H][N-]C1=[N+]([H])C(=O)OC([H])=C1C([H])([H])[H],1.8286
train_5858,[H]C1=C(C([H])([H])C([H])([H])[H])C(N([H])C([H])([H])[H])=NN1[H],1.5776
train_5859,[H]C1=C(N2C([H])([H])C2([H])[H])N([H])C(C([H])([H])[H])=C1[H],1.6613
train_5860,[H][N-]C1C(=O)[N+]([H])=C([H])C(N([H])[H])N1[H],6.0652
train_5861,[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],1.3375
train_5862,[H]N1C([H])([H])[C@]1([H])[C@]12N([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],1.975
train_5863,[H]C([H])([H])[C@@]12O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C#N,5.0354
train_5864,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@@]3(C#N)[C@]1([H])[C@@]23[H],4.2128
train_5865,[H][N-]C1O[C@@]2([H])C([H])([H])[C@]3([H])O[C@]12C3([H])[H],3.124
train_5866,[H]C1=C([H])[C@]2([H])O[C@]([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],1.6725
train_5867,[H]C#C[C@]1([H])C([H])=C([H])[C@]2(N([H])C2([H])[H])C1([H])[H],1.4066
train_5868,[H]C([H])([H])C([H])([H])[C@@]12[C@@]3([H])C(=O)[C@]1([H])[C@]2([H])C3([H])[H],3.7007
train_5869,[H]O[C@]1(C#N)C([H])=C([H])C([H])([H])N([H])C1([H])[H],3.2656
train_5870,[H]C([H])([H])O[C@]1([H])C2(C([H])([H])C2([H])[H])[C@]2([H])O[C@@]21[H],2.2456
train_5871,[H]OC1=NC(=O)C([H])=C(C([H])([H])[H])O1,4.4355
train_5872,[H]C1([H])OC([H])([H])[C@]2(C#N)O[C@@]1([H])C2([H])[H],3.9304
train_5873,[H]C1=C(NC([H])([H])[H])[N+]([H])=C([H])C(F)=N1,1.8989
train_5874,[H]C#CC(=O)C(=O)C([H])=O,2.8783
train_5875,[H]N([H])C1[NH2+]C([H])([H])C([H])([H])[C@@]1(C#N)N([H])[H],4.4891
train_5876,[H]O[C@@]([H])(C1=C([H])N=C(N([H])[H])O1)C([H])([H])[H],2.3345
train_5877,[H]C(=O)C(=O)[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.7886
train_5878,[H]C([H])([H])OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]21[H],1.0827
train_5879,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])[N@@H+]4[C@]([H])(C1([H])[H])[C@@]2([H])[C@@]43[H],1.8567
train_5880,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]23C([H])([H])O[C@]1([H])C3([H])[H],1.5396
train_5881,[H]C([H])([H])C([H])([H])[C@]1([H])[N@@H+]2[C@@]([H])(C([H])([H])[H])C(=O)[C@@]21[H],2.4355
train_5882,[H]C#C[C@@]12OC([H])([H])O[C@]1([H])C([H])([H])C2([H])[H],1.4487
train_5883,[H]C1=C2C([H])([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.6803
train_5884,[H]C([H])([H])C1[NH2+][C@]2(C([H])([H])[H])[C@]([H])(O1)[C@]2([H])C([H])([H])[H],0.9858
train_5885,[H]OC([H])([H])C1=C([H])C([H])=C2N1C([H])([H])C2([H])[H],3.1424
train_5886,[H]C([H])([H])C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]21[H],1.322
train_5887,[H]C1([H])OC([H])([H])C2=C1C([H])([H])O[C@]2([H])C([H])([H])[H],0.1837
train_5888,[H]C1=NC(N(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])N1[H],3.084
train_5889,[H]C([H])([H])OC([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H],0.9447
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train_5967,[H]OC([H])([H])C([H])([H])C([H])([H])C1=NC([H])=NO1,3.0836
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train_5971,[H]N1C(=O)[C@]2(OC2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],4.2427
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train_5977,[H]C([H])([H])[C@]1([H])[N@H+]2[C@@]3(C([H])([H])[H])[C@@]4([H])[C@]1([H])[C@]2([H])[C@@]34[H],1.3464
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train_5979,[H]OC([H])([H])[C@@]12OC([H])([H])O[C@]1([H])[C@]2([H])C([H])([H])[H],0.8138
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train_5994,[H]O[C@]1([H])C([H])([H])[C@]12[C@@]1([H])[N@@H+](C([H])([H])[H])[C@]2([H])C1([H])[H],0.8852
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train_6000,[H]C(=O)C([H])([H])[C@@]12OC([H])([H])[C@]1([H])OC2([H])[H],2.6306
train_6001,[H]ONC1C([H])([H])N([H])[C@]1([H])C([H])([H])O[H],2.1934
train_6002,[H]O[C@@]1([H])C([H])([H])OC(=O)[C@@]2([H])N([H])[C@]21[H],4.4789
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train_6008,[H]C#C[C@]1([H])OC([H])([H])[C@]1(C#C[H])C([H])([H])[H],1.4985
train_6009,[H]C(=O)OC(C#CC([H])([H])[H])[NH2+]C([H])([H])[H],5.3087
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train_6024,[H]C1([H])O[C@@]2([H])C(C#N)(C#N)[C@@]12[H],4.858
train_6025,[H]O/N=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,2.2496
train_6026,[H]C([H])([H])C([H])([H])[C@]12C([H])([H])O[C@](C([H])([H])[H])(C1([H])[H])C2([H])[H],1.6092
train_6027,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.0583
train_6028,[H]N1C(=O)ON=C1C1([H])C([H])([H])C1([H])[H],5.8877
train_6029,[H]ON[C@@H]1C([H])([H])[C@@]2([H])C([H])([H])[C@@]12C([H])=O,2.5431
train_6030,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2(C#N)C1([H])[H],5.2546
train_6031,[H]OC([H])([H])C([H])([H])C1=C([H])N=C([H])N1[H],3.7292
train_6032,[H]C([H])([H])C([H])([H])/N=C(\C#N)N1C([H])([H])C1([H])[H],3.0615
train_6033,[H]OC([H])([H])C([H])([H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],1.2449
train_6034,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[H],2.3797
train_6035,[H]N1C(=O)[C@@]2([H])C([H])([H])[C@@]2([H])C1[NH2+]C([H])([H])[H],1.3009
train_6036,[H][N-]C1OC([H])([H])[C@@]2([H])OC([H])([H])[C@@]12[H],2.1439
train_6037,[H]OC([H])([H])[C@@]1([H])[NH2+][C+]([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],2.5332
train_6038,[H]O[C@@]1([H])[C@@]2([H])O[C@]1([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.6318
train_6039,[H]N1C([H])([H])C([H])([H])[N@@H+]2C([H])([H])[C@]2(C#N)C1([H])[H],5.1422
train_6040,[H]C1([H])O[C@]2([H])C([H])([H])[C@]2(C#N)OC1([H])[H],4.098
train_6041,[H][N-][C@H](OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])O[H],1.947
train_6042,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O,4.0978
train_6043,[H]C#CC#C[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.0614
train_6044,[H]C1([H])[N@H+]2[C@]1([H])[C@]1([H])OC([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],1.8827
train_6045,[H]N1[C@@]2([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@]21O[C@]1([H])C([H])([H])[H],1.4825
train_6046,[H]O[C@](C#N)(C([H])([H])[H])C([H])([H])C#N,0.8795
train_6047,[H]C1=C2C(=NO1)O/C([H])=N\C2([H])[H],2.7906
train_6048,[H]OC([H])([H])C([H])([H])N([H])C1=NOC([H])=C1[H],4.2954
train_6049,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])C(=O)OC1([H])[H],4.2065
train_6050,[H]C(=O)N([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],3.6527
train_6051,[H]C1=C2C([H])([H])C([H])([H])O[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.3016
train_6052,[H]C(=O)N(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])[H],4.5921
train_6053,[H]C1=NC([H])=C2NC([H])=C([H])C2=[N+]1[H],4.937
train_6054,[H]N([H])[C@@]([H])(C#N)C1=NON=N1,3.5921
train_6055,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],1.2561
train_6056,[H]OC([H])([H])[C@@]([H])(C([H])=O)[C@]([H])(O[H])C([H])([H])[H],3.4201
train_6057,[H]C#C[C@]12C(=O)[C@]3([H])[N@H+]1[C@@]2([H])C3([H])[H],2.955
train_6058,[H]OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.4168
train_6059,[H]N([H])[C@@]([H])(C#N)C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.731
train_6060,[H]OC1=C(N([H])C([H])([H])[H])OC(=O)N1[H],5.2784
train_6061,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]12C([H])([H])[H],1.8054
train_6062,[H][C+]([NH2+][C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])OC([H])([H])[H],2.8565
train_6063,[H]C1=C([H])C(C#CC([H])([H])C([H])([H])[H])=NO1,2.9842
train_6064,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC2(C([H])([H])C2([H])[H])C1([H])[H],1.3829
train_6065,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],1.4616
train_6066,[H]C([H])([H])O[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],1.0825
train_6067,[H]C#C[C@@]1([H])[C@]2([H])[C@@]3([H])C([H])([H])[C@]2(O[H])[C@@]13[H],1.7857
train_6068,[H]C#CC1=C(O[H])N([H])N=C1[H],2.2514
train_6069,[H]OC1=C(OC([H])([H])[H])OC([H])=C1[H],1.6221
train_6070,[H]OC1=C([H])N([H])C(N(C([H])([H])[H])C([H])([H])[H])=C1[H],2.201
train_6071,[H]C1=C(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@@]32[H],0.3024
train_6072,[H]/N=C(/N([H])C(=O)C([H])([H])[H])[C@]1([H])OC1([H])[H],2.3401
train_6073,[H]N1C(=O)C2(C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],3.7305
train_6074,[H]O[C@@]1([H])[C@@]2(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])[C@]21[H],1.6003
train_6075,[H][N-][C@H]1OC([H])([H])[C@]2([H])O[C@]2([H])C([H])([H])O1,2.8137
train_6076,[H]C([H])([H])[N@H+]1[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]1([H])[C@]2([H])C#N,3.4924
train_6077,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12[H],1.1494
train_6078,[H]C1([H])OC([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O1,1.8613
train_6079,[H]/C1=C2C(=C(/[H])[C+]([H])O1)/[C+]([H])[NH2+][C+]/2[H],3.7192
train_6080,[H]C#C[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],0.917
train_6081,[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.3217
train_6082,[H]O[C@]1([H])C([H])=C([H])[C@]2(O[H])C([H])([H])[C@]2([H])C1([H])[H],1.9725
train_6083,[H]OC1=C([H])C(N([H])[H])=C([H])C(=O)N1[H],4.0295
train_6084,[H]N(C1=NON=N1)C([H])([H])C#N,1.2334
train_6085,[H]C#CC1=C([H])N(C([H])([H])C([H])([H])[H])C([H])=C1[H],3.2317
train_6086,[H]C1=C(C([H])([H])[H])N([H])N=C1C(=O)C([H])([H])[H],4.6487
train_6087,[H]C1([H])[C@]2([H])OC(=O)[C@]2([H])[C@]2([H])C([H])([H])[C@]12[H],4.2627
train_6088,[H]O[C@@]1([H])[C@]2(C([H])=C([H])C([H])([H])C2([H])[H])[C@@]1([H])O[H],1.7921
train_6089,[H]OC1=C([H])OC([H])=C([H])C1=O,4.5514
train_6090,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1(O[H])[C@]2([H])C([H])=O,2.8987
train_6091,[H][N-]C1OC(O[H])=C(N([H])[H])C([H])=C1[H],3.2475
train_6092,[H]OC([H])([H])[C@@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H],1.4798
train_6093,[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])[C@]2([H])[N@@H+]2[C@@]3([H])[C@@]21[H],1.4005
train_6094,[H]C([H])([H])C#C[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.1376
train_6095,[H]C1=NC(F)=C(C([H])([H])[H])C(N([H])[H])=C1[H],4.6924
train_6096,[H]C([H])(N1N=NN=N1)C1([H])C([H])([H])C1([H])[H],5.1679
train_6097,[H]C1=C(C([H])([H])[H])N([H])C(F)=NC1=O,7.5417
train_6098,[H][C@]12O[C@]3([H])[C@]([H])(O1)[C@]1([H])[C@@]2([H])[C@]31[H],2.1776
train_6099,[H]C([H])([H])[N@H+]1[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1(C#N)[C@@]23[H],4.4556
train_6100,[H]C1=C(C([H])([H])[H])C(=O)N=C(C([H])([H])[H])O1,4.7118
train_6101,[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H],0.4021
train_6102,[H]C#C[C@]12O[C@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],1.7952
train_6103,[H]C1=C([H])[C@@]23[N@H+]4[C@]1([H])[C@]2([H])[C@@]4([H])C([H])([H])C3([H])[H],1.5469
train_6104,[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9111
train_6105,[H][N-]C1=C(N([H])[H])[C+]([H])ON=C1N([H])[H],0.5339
train_6106,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)N1C([H])([H])C1([H])[H],2.3701
train_6107,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.3553
train_6108,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])=C([H])C([H])([H])[C@]1([H])C2([H])[H],1.4761
train_6109,[H]C1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])C1([H])[H],1.569
train_6110,[H]C1=C(N([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1=O,5.4791
train_6111,[H]C([H])([H])[C@]12[C@]3([H])C(=O)N4[C@@]1([H])[C@@]2([H])[C@@]43[H],4.066
train_6112,[H]C1=NC2=C(N1)/C([H])=[N+]([H])\N=N/2,5.4468
train_6113,[H]OC([H])([H])[C@@](O[H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],3.6686
train_6114,[H]OC([H])([H])C([H])(C([H])([H])O[H])[C@]1([H])OC1([H])[H],2.2752
train_6115,[H]C([H])([H])[C@]12C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]23[H],1.6202
train_6116,[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C#CC([H])([H])[H])C1([H])[H],1.3482
train_6117,[H]O[C@@]1([H])C([H])([H])[C@@]2(N([H])C2([H])[H])[C@]12N([H])C2([H])[H],1.8516
train_6118,[H]N(C(=O)OC([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.2669
train_6119,[H]N(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C#N)OC([H])([H])[H],3.9508
train_6120,[H]C#CC([H])([H])[C@@]1([H])C([H])([H])O[C@@]1([H])C#N,3.9123
train_6121,[H]O[C@]1([H])[C@]2([H])[NH2+][C+]([H])O[C@@]1([H])[C@]2([H])O[H],2.4356
train_6122,[H]C([H])([H])[C@]12C([H])([H])O[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]23[H],1.3675
train_6123,[H]C#CC([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],0.9913
train_6124,[H]/C1=N/C([H])([H])C2=NC([H])([H])C([H])([H])C([H])([H])N21,3.4713
train_6125,[H]C([H])([H])[C@@]1([H])O[C@@]2(C([H])([H])[H])[C@@]3([H])O[C@]1([H])[C@]32[H],1.9194
train_6126,[H]/C1=C(\N([H])[H])[N+]2=C(NN=N2)O1,6.9814
train_6127,[H]C#CC1=NC(C([H])([H])[H])=C([H])C([H])=N1,2.3026
train_6128,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@@]1([H])O[C@@]21[H],1.9431
train_6129,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C([H])[C@]1([H])C([H])([H])[H],1.2768
train_6130,[H]C1=C2C(=NO1)/N=C(/C([H])([H])[H])N2[H],6.6119
train_6131,[H]OC1=C(F)N=C([H])N=C1C([H])([H])[H],1.9606
train_6132,[H]OC([H])([H])[C@]1(C([H])([H])C([H])([H])C([H])=O)OC1([H])[H],2.3142
train_6133,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@@]2([H])C([H])([H])C1([H])[H],1.9938
train_6134,[H]C([H])([H])C#C[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],1.9554
train_6135,[H]O[C@]([H])(C([H])([H])[H])C(C#N)(C([H])([H])[H])C([H])([H])[H],3.5154
train_6136,[H]/N=C(\N([H])C([H])=O)C([H])([H])C([H])([H])[H],4.5508
train_6137,[H][N-][C+]([H])OC(=O)C([H])([H])N([H])C([H])([H])[H],1.1452
train_6138,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.3703
train_6139,[H]C1([H])C(=O)[C@]2(C([H])([H])C([H])([H])C([H])([H])[H])[N@H+]1C2([H])[H],2.0089
train_6140,[H]N1C(=O)[C@]2([H])N(C(=O)C1([H])[H])C2([H])[H],1.3785
train_6141,[H]N1C([H])([H])[C@@]1(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],2.5202
train_6142,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],0.0001
train_6143,[H]C1([H])O[C@]2(C([H])([H])[H])C34([H])OC23([H])[C@@]4([H])C1([H])[H],1.8766
train_6144,[H]OC([H])([H])C#CC([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])O[H],2.8253
train_6145,[H]C1([H])C(=O)N2[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],3.8036
train_6146,[H]C1=NN(C([H])([H])C([H])([H])C([H])([H])[H])N=C1C([H])([H])[H],0.5459
train_6147,[H]O[C@]12[C@@]3([H])[C@]([H])(C([H])([H])[C@]31[H])[C@]2(O[H])C([H])([H])[H],1.8393
train_6148,[H]OC([H])([H])[C@@]12O[C@]1([H])C([H])=C([H])C([H])([H])C2([H])[H],1.6613
train_6149,[H]C([H])([H])OC([H])([H])[C@@]12C(=O)O[C@]1([H])C2([H])[H],3.05
train_6150,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[H],1.3636
train_6151,[H]O[C@]1([H])C(=O)C(=O)C([H])=C1N([H])[H],6.1766
train_6152,[H]N1C(=O)[C@@]23C([H])([H])[C@@]4([H])[C@]2([H])[C@]1([H])[C@]43[H],3.6678
train_6153,[H]C(=O)C#CC([H])([H])C1([H])C([H])([H])C1([H])[H],4.0336
train_6154,[H]C([H])([H])[C@]12C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]23[H],0.1854
train_6155,[H]OC([H])([H])[C@]1([H])N2C([H])=C([H])C([H])=C2C1([H])[H],1.0656
train_6156,[H]N1C([H])([H])[C@]12C([H])([H])[C@@]1([H])N([H])[C@@]21[H],2.1715
train_6157,[H]OC([H])([H])C1=C(C([H])([H])[H])N([H])C([H])=C1[H],1.3176
train_6158,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H],0.1272
train_6159,[H]O[C@@]1([H])C([H])=C([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],1.6192
train_6160,[H]C1=C([H])[C@@]2(N([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.4347
train_6161,[H]C([H])([H])[C@]1([H])[N@H+]2[C@@]([H])(C1([H])[H])[C@@]2([H])[C@]1([H])OC1([H])[H],1.4463
train_6162,[H]C#C[C@@]([H])(C(=O)C([H])([H])O[H])C([H])([H])C([H])([H])[H],2.7166
train_6163,[H]O[C@@]1([H])[C@]2([H])[C@]3([H])C45([H])OC34([H])[C@@]5([H])[C@]12[H],1.9639
train_6164,[H]O[C@@]1([H])[C@]2([H])[N@@H+](C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],2.6569
train_6165,[H]C1=C2C(=NO1)[C@@]([H])(C([H])([H])[H])C([H])=C2[H],3.1131
train_6166,[H]ONC1=C([H])C([H])=[N+]([H])C([H])=C1[H],4.0801
train_6167,[H]C#CC1=C([H])[C@@]([H])(C([H])=O)C([H])([H])C1([H])[H],2.636
train_6168,[H]/C1=C(\C([H])([H])[H])C([H])([H])[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.3426
train_6169,[H]/N=C(\[H])N([H])C1=NON=C1C([H])([H])[H],6.3985
train_6170,[H]C1=C(N([H])[H])N=NC(OC([H])([H])[H])=N1,2.3278
train_6171,[H]ON[C@H]1[C@@]([H])(O[H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],0.9916
train_6172,[H]/N=C(\N([H])C([H])=O)C([H])([H])C(=O)C([H])([H])[H],4.263
train_6173,[H]C#C[C@]1(O[H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@@]12[H],1.752
train_6174,[H]O[C@]1([H])C([H])([H])[C@]2([H])O[C@]2([H])C1([H])[H],2.7737
train_6175,[H][N-][C+]([H])OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H],3.0712
train_6176,[H]OC([H])([H])C([H])([H])C1=NN(C([H])([H])[H])C([H])=N1,3.4653
train_6177,[H]C1=N[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])O1,2.2101
train_6178,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C#CC([H])([H])[H],2.5434
train_6179,[H]O[C@@]1([H])[C@@]2([H])OC3(C([H])([H])C([H])([H])C3([H])[H])[C@]21[H],1.6901
train_6180,[H]C([H])([H])C([H])([H])C123OC14([H])[C@]2([H])C([H])([H])C([H])([H])[C@]43[H],1.9133
train_6181,[H]O[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],1.6639
train_6182,[H]C1=N/C2=C([H])/N=C(/[H])N2N=N1,0.6533
train_6183,[H]C1=C(N([H])[H])OC(N(C([H])([H])[H])C([H])([H])[H])=N1,2.8909
train_6184,[H]C1=C([H])[C@]2(C([H])([H])[H])C(C([H])([H])[H])=C([H])[C@@]1([H])C2([H])[H],0.3291
train_6185,[H]O[C@]12C([H])([H])N3C(=O)[C@@]1(N([H])[H])[C@@]32[H],4.3215
train_6186,[H]OC([H])([H])C1=C([H])N([H])C(C([H])([H])[H])=N1,1.9101
train_6187,[H]C(=O)[C@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C1=O,4.0109
train_6188,[H]C#CC([H])([H])C1=NOC([H])=C1[H],2.5771
train_6189,[H]C([H])([H])C1(C([H])([H])[H])[C@]2([H])[N@@H+]3C([H])([H])C([H])([H])[C@@]1([H])[C@@]32[H],1.4399
train_6190,[H]C#CC([H])([H])[C@@]1([H])C(=O)N([H])C([H])([H])C1([H])[H],4.0543
train_6191,[H]OC1([C@]2([H])C(=O)OC2([H])[H])C([H])([H])C1([H])[H],3.565
train_6192,[H]O[C@@]([H])(C([H])=O)C1=C([H])C([H])=C([H])N1[H],0.6045
train_6193,[H]C([H])([H])C([H])([H])[C@]1(C#N)OC(=O)C1([H])[H],4.0572
train_6194,[H]OC([H])([H])[C@@]1([H])C(C([H])([H])C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],1.3638
train_6195,[H][N-]C1O[C@]([H])(C([H])([H])[H])[C@]1([H])[NH+]1C([H])([H])C1([H])[H],1.4937
train_6196,[H][N-]C1O[C@]([H])(C([H])([H])[H])[C@]1(O[H])C([H])([H])[H],1.7395
train_6197,[H]O[C@@]1(C([H])=O)[C@]2([H])C([H])=C([H])[C@@]1([H])N2[H],3.2304
train_6198,[H]O[C@@]([H])(C1=NC(C([H])([H])[H])=C([H])O1)C([H])([H])[H],2.3374
train_6199,[H]C1([H])O[C@@]2(C#N)[C@@]3([H])[C@]1([H])O[C@]32[H],4.5672
train_6200,[H]C([H])([H])[C@@]12C([H])([H])[C@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[H],1.5195
train_6201,[H]C([H])([H])[N@H+]1C(C([H])([H])[H])(C([H])([H])[H])C12C([H])([H])OC2([H])[H],2.0736
train_6202,[H]C#CC1=C([H])[C@]2([H])O[C@@]1([H])OC2([H])[H],1.669
train_6203,[H]C#CC([H])([H])C([H])([H])C1=NN([H])N=N1,2.1634
train_6204,[H]C#CC1=C(C([H])([H])O[H])OC([H])=C1[H],1.6996
train_6205,[H]C#C[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21[H],1.8553
train_6206,[H]N([H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],3.3831
train_6207,[H]C1=C([H])C234OC25([H])[C@]3([H])[C@]1([H])[C@]54[H],1.9493
train_6208,[H]C([H])([H])N1N=NN(C([H])([H])C([H])([H])[H])C1=O,0.2688
train_6209,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@]21[H],3.0325
train_6210,[H][N-]C1O[C@]2([H])[C@@]3([H])N([H])[C@]2([H])C([H])([H])[C@@]13[H],2.8993
train_6211,[H]OC([H])([H])[C@@]1([H])C([H])([H])C1(C([H])=O)C([H])=O,1.0128
train_6212,[H]OC1=NN([H])N=C1N([H])[H],1.1279
train_6213,[H]OC([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[NH2+][C+]([H])O[C@@]21[H],2.6945
train_6214,[H]C1([H])[C@@]2(C#N)[C@@]3([H])[C@]1([H])O[C@@]23[H],3.7185
train_6215,[H]C#C[C@]1([C@]2([H])N([H])C2([H])[H])OC1([H])[H],2.0887
train_6216,[H]C(=O)C([H])([H])C(=O)C1([H])C([H])([H])OC1([H])[H],3.0998
train_6217,[H]OC([H])([H])C#C[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]12[H],1.7091
train_6218,[H]C1=C([H])N2[C@@]3([H])C([H])([H])[C@@]([H])(C1=O)[C@@]23[H],3.0863
train_6219,[H]N1C([H])([H])C(=O)OC([H])([H])C([H])([H])C1([H])[H],4.307
train_6220,[H]C#C[C@]([H])(C#N)C([H])([H])C1([H])C([H])([H])C1([H])[H],3.7381
train_6221,[H]C([H])([H])C#C[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],0.098
train_6222,[H]N([H])C1=NOC(C2([H])C([H])([H])C2([H])[H])=N1,1.8618
train_6223,[H]C(=O)C(=O)C1=C([H])C([H])=NO1,3.4079
train_6224,[H]C1=C([H])N(C2([H])C([H])([H])C2([H])[H])C([H])=C1N([H])[H],1.8357
train_6225,[H]C([H])([H])C([H])([H])[C@@]([H])(C#N)C1([H])C([H])([H])OC1([H])[H],3.3619
train_6226,[H]O[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],2.9139
train_6227,[H]C1=NN([H])C2=C1ON=N2,2.412
train_6228,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],1.3582
train_6229,[H]C(=O)C([H])([H])[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],3.7597
train_6230,[H]C#C[C@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.2127
train_6231,[H]OC([H])([H])C([H])([H])OC(=O)C([H])([H])N([H])C([H])([H])[H],0.9211
train_6232,[H]C1=C(C#CC([H])([H])[H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],0.2708
train_6233,[H]C([H])([H])C([H])([H])C1(C([H])([H])[NH+]2C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.9226
train_6234,[H]C1=NC([H])=NC(F)=N1,1.2187
train_6235,[H]C(=O)N([H])C1=C([H])OC(N([H])[H])=C1[H],4.5733
train_6236,[H]OC([H])([H])[C@@]1([H])C(=O)C([H])([H])C(C([H])([H])[H])=C1[H],3.8894
train_6237,[H]C1([H])[C@]2([H])[N@H+]3C([H])([H])[C@]4([H])C([H])([H])O[C@@]24[C@]31[H],1.1915
train_6238,[H]N1C(=O)[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]3([H])[C@]1([H])[C@@]23[H],3.6429
train_6239,[H]C([H])([H])[NH2+]C1O[C@@]2([H])C([H])([H])O[C@@]12[H],2.4807
train_6240,[H]C1([H])O[C@]2(C#N)C34([H])OC23([H])[C@@]14[H],5.2376
train_6241,[H]C1([H])[NH+](C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],0.9938
train_6242,[H]C1=C(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],3.0978
train_6243,[H]C1=C([H])[C@]2([H])C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[H],1.4513
train_6244,[H][N-]C1O[C@@]2([H])[C@@]3([H])C(=O)[C@]1([H])[C@]32[H],4.5249
train_6245,[H][C-]1[C@@H]2[C@]3([H])[C@@]([H])([N@H+]4C([H])([H])[C@]3([H])[C@@]24[H])C1([H])[H],0.8669
train_6246,[H]C#CC(=O)C1=NN([H])C([H])=C1[H],4.4792
train_6247,[H]C(=O)C([H])([H])[N@@H+]1C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],1.8225
train_6248,[H]C1=NC(C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])([H])[H])N1[H],3.5061
train_6249,[H][C-]1[C@@H]2C([H])([H])[C@]3([H])O[C@@]1([H])[C@]1([H])[C@@]2([H])[C@]31[H],1.3202
train_6250,[H]C([H])([H])[C@]12[N@@H+]3[C@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]32[H],1.6289
train_6251,[H]C#C[C@@]1([H])O[C@]([H])(C([H])=O)C([H])=C1[H],3.2889
train_6252,[H]C1=NOC([H])=C1C([H])([H])C(=O)C([H])([H])[H],5.2414
train_6253,[H]O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@]([H])(C#N)N([H])[H],5.0024
train_6254,[H]OC1(C2(OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],1.4306
train_6255,[H]OC1=C(C([H])([H])[H])N([H])N=C1N([H])[H],0.6835
train_6256,[H]C([H])([H])C([H])([H])C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.1493
train_6257,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C1([H])[H],1.8129
train_6258,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])OC(=O)[C@]1([H])[C@]32[H],4.552
train_6259,[H]C#C[C@]1([H])N2C([H])=C([H])C([H])=C2C1([H])[H],1.7058
train_6260,[H]C#C[C@]1([H])C23([H])OC12([H])[C@]3([H])C([H])([H])O[H],1.3324
train_6261,[H]O/N=C(\C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.4958
train_6262,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],1.974
train_6263,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O,1.7167
train_6264,[H]OC([H])([H])[C@@]1([H])C([H])=C([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],1.5039
train_6265,[H]C1=C(N([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[H])=C([H])O1,1.7751
train_6266,[H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])OC([H])([H])[C@]1([H])C2([H])[H],0.9141
train_6267,[H][C+]([NH2+]C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H],2.9121
train_6268,[H]C1([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],2.8971
train_6269,[H]C([H])([H])O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.1649
train_6270,[H]OC([H])([H])[C@@]([H])(C([H])=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.8699
train_6271,[H]C([H])([H])OC([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])O1,1.2342
train_6272,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])O[C@@]1(C#N)C([H])([H])[H],4.1299
train_6273,[H]O[C@@]1(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])C1([H])[H],1.2123
train_6274,[H]C1=C([H])[C@]2([H])N([H])C(=O)[C@]2([H])C1([H])[H],3.5219
train_6275,[H]C([H])([H])[C@]1([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]1([H])[C@@]23[H],0.207
train_6276,[H]C1([H])C(=O)[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],3.1819
train_6277,[H]C([H])([H])C1([C@]2([H])OC([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.6854
train_6278,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.0107
train_6279,[H]C1([H])[NH+]([C@]2([H])[C@@]3([H])OC([H])([H])[C@]2([H])C3([H])[H])C1([H])[H],1.7378
train_6280,[H]C#CC([H])(C([H])([H])O[H])C([H])([H])O[H],3.0923
train_6281,[H][N-]C1=N[CH+](C([H])([H])O[H])ON=C1[H],2.7616
train_6282,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]1(O[H])[C@]1([H])N([H])C1([H])[H],3.4192
train_6283,[H]N([H])[C@@]12C([H])([H])[NH2+][C@H]3N([H])[C@]1([H])[C@]32[H],3.4679
train_6284,[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]([H])(C3([H])[H])[C@@]12[H],1.3319
train_6285,[H]C#C[C@@](C#N)(O[H])C1([H])C([H])([H])C1([H])[H],4.5954
train_6286,[H]N1N=NC2=C1N([H])/N=C\2N([H])[H],3.6384
train_6287,[H]OC([H])([H])[C@]12N([H])[C@@]1([H])C([H])([H])[N@H+]1C([H])([H])[C@]12[H],1.9237
train_6288,[H]O[C@]1([H])C([H])([H])[C@]1(C#N)[NH+](C([H])([H])[H])C([H])([H])[H],3.355
train_6289,[H]C1=C([H])[N@+]2([H])[C@H](C1=O)C([H])([H])C2([H])[H],7.2874
train_6290,[H]C(=O)[C@]12C([H])([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],1.1664
train_6291,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]2([H])C#N,4.0975
train_6292,[H]C#C[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.8024
train_6293,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C#CC([H])([H])[H],1.8819
train_6294,[H]C(=O)[C@]1([H])C([H])([H])[C@@]2([H])O[C@]1([H])[C@@]2([H])C([H])([H])[H],1.9655
train_6295,[H]C1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C1=O,2.0194
train_6296,[H]OC([H])([H])[C@]1(O[H])C([H])([H])[C@]2([H])N([H])[C@]2([H])C1([H])[H],1.5871
train_6297,[H][C-]1[C@@H]2[C@]3([H])O[C@@]1([H])[C@]1([H])[C@@]2([H])[C@]31C([H])([H])[H],1.5564
train_6298,[H]N([H])[C@@]1([H])C([NH2+]C([H])([H])C([H])([H])[H])OC1([H])[H],0.8743
train_6299,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]12[H],0.2001
train_6300,[H]C(=O)C(=O)N(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],2.7843
train_6301,[H]OC([H])([H])C#C[C@]1(C#N)N([H])C1([H])[H],3.6361
train_6302,[H]N1C(=O)N([H])C([H])([H])C1([H])[H],3.9802
train_6303,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],0.8003
train_6304,[H]C1([H])OC([H])([H])[C@]([H])(C#CC#N)O1,3.8811
train_6305,[H]C([H])([H])[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]3([H])C1([H])[H],0.1907
train_6306,[H]O[C@@]1(C2([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[H],2.2147
train_6307,[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H],3.2245
train_6308,[H]OC([H])([H])[C@](C#N)(N([H])[H])C([H])([H])C([H])([H])[H],3.5812
train_6309,[H]C1=NOC2=C1OC([H])([H])C2([H])[H],3.3643
train_6310,[H]C(=O)[C@@]1([H])N(C([H])([H])C([H])([H])[H])C(=O)C1([H])[H],1.3926
train_6311,[H]N(C(=O)C(=O)N([H])C([H])([H])[H])C([H])([H])[H],0.0001
train_6312,[H]C#C[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],4.1232
train_6313,[H]OC([H])([H])[C@@](C#N)(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],3.445
train_6314,[H]C1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])O[C@]3([H])[C@]2([H])C1([H])[H],1.6728
train_6315,[H]C1=C2[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])OC1([H])[H],1.4643
train_6316,[H]C1([H])C([H])([H])C2(C(=O)N3C([H])([H])[C@]32[H])C1([H])[H],3.8686
train_6317,[H]O[C@](C([H])=O)(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.7262
train_6318,[H]C1=C([H])[C@]23C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C1([H])[H])C3([H])[H],0.2507
train_6319,[H]C(=O)C([H])([H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.8589
train_6320,[H]O[C@@]1([H])[C@@]2([H])O[C@]1([H])[C@@]([H])(OC([H])([H])[H])C2([H])[H],2.2457
train_6321,[H]C#CC(=N\O[H])/C(=N/C([H])([H])[H])N([H])[H],2.4743
train_6322,[H]C([H])([H])[C@@]1([H])[C@]2([H])O[C@]3([H])C([H])([H])O[C@]13C2([H])[H],0.8682
train_6323,[H]/C(=N\C([H])([H])C#N)N([H])C([H])([H])C#N,2.1271
train_6324,[H]C1=NN(C([H])([H])[H])C([H])=C1C(=O)N([H])[H],2.0282
train_6325,[H]C#CC(=O)C#C[C@]1([H])OC1([H])[H],2.7736
train_6326,[H]C(=O)C1=C([H])N([H])C([H])([H])[C@]1([H])OC([H])([H])[H],4.9734
train_6327,[H]OC([H])([H])C1=C([H])N(C([H])([H])[H])C(=O)O1,3.75
train_6328,[H]C#CC#CC1=NN([H])C([H])=C1[H],3.237
train_6329,[H]OC1=NN(C([H])([H])[H])N=C1O[H],1.8303
train_6330,[H]C([H])([H])[C@]12[C@]3([H])[C@@]4([H])[N@@H+]5[C@@]4([H])[C@@]1([H])[C@@]2([H])[C@@]53[H],2.126
train_6331,[H]OC([H])([H])C([H])([H])C1=C(N([H])[H])N([H])N=N1,4.5315
train_6332,[H]C([H])([H])C#C[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.8031
train_6333,[H]C1=C([H])N([H])C(C([H])([H])[H])=C1C(=O)N([H])[H],3.7621
train_6334,[H]O[C@]1([H])C(=O)N([H])C([H])([H])[C@@]1([H])C([H])=O,2.0426
train_6335,[H]C1([H])C([H])([H])C12[C@@]1([H])[N@@H+]3[C@@]4([H])[C@@]([H])([C@@]32[H])[C@@]14[H],1.7571
train_6336,[H][C-]1[C@@H]2[C@]3([H])[C@@]4([H])[C@]3([H])[C@]2([H])[C@@]2([H])[C@]1([H])[C@@]42[H],1.3583
train_6337,[H][N-]C1=C([H])C(N([H])[H])=[N+](C([H])([H])[H])N=N1,6.6726
train_6338,[H][N-]C1OC2(C([H])([H])C2([H])[H])[C@@]2([H])C([H])([H])[C@@]12[H],3.1732
train_6339,[H]O[C@]1([H])C([H])([H])[C@]1([H])O[C@@]([H])(C#N)C([H])([H])[H],4.3447
train_6340,[H]C1([H])O[C@]23C([H])([H])[C@]([H])(C2([H])[H])[C@]3([H])C1([H])[H],1.4295
train_6341,[H]N1C(=O)N2C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H],4.6887
train_6342,[H]C(=O)N([H])C([H])([H])[C@@]1([H])OC([H])([H])C([H])=C1[H],4.0702
train_6343,[H]C#C/C(=N\[H])N(C(=O)N([H])[H])C([H])([H])[H],3.5219
train_6344,[H]C#C[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])C1([H])[H],1.4573
train_6345,[H]C#CC1([H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@@]23[H],0.7891
train_6346,[H]N1C(=O)[C@@]2(OC([H])([H])C([H])([H])C2([H])[H])C1([H])[H],3.6492
train_6347,[H]C1=N[C@@]([H])(C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])O1,2.2567
train_6348,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]12OC([H])([H])[C@@]2([H])C([H])([H])[H],1.6757
train_6349,[H]N1C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C#N,4.5971
train_6350,[H]O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],2.2715
train_6351,[H]C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],1.5074
train_6352,[H]C1=C([H])[C@]2([H])[C@]3([H])[C@@]1([H])[C@]1([H])[C@@]2(C([H])([H])[H])[C@@]13[H],0.375
train_6353,[H]OC1=C(C([H])([H])C([H])([H])C([H])([H])[H])N([H])C([H])=N1,2.7428
train_6354,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[NH+]1C([H])([H])C1([H])[H],1.4317
train_6355,[H]C1([H])C(=O)[C@]2(C([H])([H])O[C@]2([H])C([H])([H])[H])C1([H])[H],3.0942
train_6356,[H]OC([H])([H])C([H])([H])[C@@]([H])(C#N)C(=O)C([H])([H])[H],1.4201
train_6357,[H]C1([H])C(=O)C([H])([H])[C@@]([H])([NH+]2C([H])([H])C2([H])[H])C1([H])[H],3.1862
train_6358,[H]O[C@@]1([H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H],1.4851
train_6359,[H]OC([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C#N)C1([H])[H],3.4194
train_6360,[H]C(=O)[C@@]1([H])C([H])=C([H])C(=O)[C@@]1([H])C([H])([H])[H],1.8251
train_6361,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@@]12C([H])([H])[C@]2([H])C([H])([H])[H],2.7883
train_6362,[H]C([H])(C#N)C#CC([H])([H])C([H])([H])C#N,4.0344
train_6363,[H]C(=O)C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12[H],3.0855
train_6364,[H]O[C@@]1(C([H])([H])[H])C([H])=C([H])C([H])=C([H])C([H])([H])C1([H])[H],1.1828
train_6365,[H]C(=O)N1C([H])([H])C([H])=C([H])C1(C([H])([H])[H])C([H])([H])[H],4.1238
train_6366,[H]C(=O)C([H])([H])C(=O)[C@@]1(C([H])([H])[H])OC1([H])[H],0.6317
train_6367,[H]C1([H])C([H])([H])[C@]([H])(C#N)[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],4.3462
train_6368,[H]C1=C([C@]2([H])O[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.6043
train_6369,[H]C1([H])OC(=O)C([H])([H])[C@@]12OC2([H])[H],4.4925
train_6370,[H]OC([H])([H])C([H])([H])C(=O)OC1([H])C([H])([H])C1([H])[H],0.4393
train_6371,[H]C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],0.2543
train_6372,[H]N1C([H])([H])[C@]1([H])[C@]1([H])O[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],2.1061
train_6373,[H]C1=N[C@@]2([H])C([H])([H])[C@@]([H])(O1)[C@@]1([H])C([H])([H])[C@@]21[H],2.192
train_6374,[H]N1C(=O)[C@@]2(OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H],3.3542
train_6375,[H]OC1=NC(O[H])=C(C#N)N1[H],5.6616
train_6376,[H]N1C(C#N)[NH2+][C@]2([H])C([H])([H])[C@]12C([H])([H])[H],5.4423
train_6377,[H]OC([H])([H])[C@]1([H])[NH2+]C(C([H])([H])[H])OC1=O,3.1466
train_6378,[H]OC([H])([H])C#N,4.6788
train_6379,[H][N-][C@@H]1OC(=O)C([H])([H])OC1=O,2.6101
train_6380,[H]C([H])([H])C([H])([H])C(=O)C(C#N)(C([H])([H])[H])C([H])([H])[H],5.709
train_6381,[H]ONC1=C(N([H])[H])NC([H])([H])C1([H])[H],1.8423
train_6382,[H]C(=O)C1=C([H])N(C([H])([H])[H])N=C1C([H])([H])[H],3.0537
train_6383,[H]C1([H])C([H])([H])C234OC25([H])[C@]3([H])O[C@]1([H])[C@]54[H],1.7183
train_6384,[H]O[C@@]([H])(C#N)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],3.519
train_6385,[H]N1C([H])([H])[C@]1([H])[C@]1([H])OC(=O)C1([H])[H],3.3642
train_6386,[H]C1=C([H])C([H])([H])C([H])([H])C(=O)N([H])C1=O,4.0081
train_6387,[H]C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],0.1626
train_6388,[H]N1[C@@H]2[NH2+]C([H])([H])[C@@]3(OC3([H])[H])[C@]2([H])C1([H])[H],2.7816
train_6389,[H]C#C[C@]12N3C(=O)[C@@]1([H])C([H])([H])[C@@]32[H],4.114
train_6390,[H]C#C[C@]1([H])[C@@]2([H])C(=O)O[C@]1([H])C2([H])[H],3.9881
train_6391,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.3192
train_6392,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])=O,2.6026
train_6393,[H]C#C[C@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.5925
train_6394,[H]C1=C([H])N2C(=N1)/C(O)=C(/[H])[C+]2[H],5.6278
train_6395,[H]N1N=C(N([H])[H])C(=O)C(N([H])[H])=N1,2.4451
train_6396,[H]OC1=NC(=O)N=C(C([H])([H])[H])O1,5.0893
train_6397,[H]C([H])([H])[N@H+]1[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2(C([H])([H])C([H])([H])[H])[C@]13[H],0.8594
train_6398,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])[C@]2([H])C#N,4.0716
train_6399,[H]OC([H])([H])[C@@]1(O[H])C([H])=C([H])[C@@]2([H])N([H])[C@]21[H],1.4919
train_6400,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]3([H])[C@]([H])(O2)[C@]13[H],1.5093
train_6401,[H]O[C@]1([H])[C@@]2([H])O[C@]1(C([H])([H])[H])C([H])=C2[H],1.7314
train_6402,[H]C(=O)N1C(=O)[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],6.2972
train_6403,[H]C1=NC([H])([H])C(=O)N1/C([H])=N/C([H])([H])[H],1.3931
train_6404,[H]C(=O)[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])O[C@@]1([H])C([H])([H])[H],2.7334
train_6405,[H]C([H])([H])[C@]12O[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23[H],1.642
train_6406,[H]O[C@@]12C([H])([H])[C@]1([H])[C@@]1([H])[N@H+](C1([H])[H])[C@]2([H])C([H])([H])[H],2.1348
train_6407,[H]C#CC1=C([H])N(C([H])=O)C([H])=C1[H],1.6102
train_6408,[H]ON[C@@H]1C([H])([H])[C@@]2([H])C([H])([H])[C@@]12O[H],1.1501
train_6409,[H]C#CC(=O)N([H])C([H])([H])[H],3.6839
train_6410,[H]N1[C@]([H])(C([H])([H])[H])[C@]1([H])[C@@]12O[C@]1([H])C([H])([H])C2([H])[H],1.5568
train_6411,[H][N-]C1N([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])=O,6.4183
train_6412,[H]C([H])(C#N)[C@]1([H])[N@@H+]2C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],5.1079
train_6413,[H][N-][C+]([H])O[C@]1([H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],3.0507
train_6414,[H]OC([H])([H])C([H])([H])C1=C([H])N=NC([H])=N1,2.8626
train_6415,[H]C([H])([H])[C@@]12C(=O)[C@@]3([H])[C@]1([H])[N@H+]1[C@]2([H])[C@]13[H],0.9768
train_6416,[H]C([H])([H])[C@]1([H])[C@@]2([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]13[H],0.001
train_6417,[H]C1([H])O[C@@]2(C#N)C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H],4.9301
train_6418,[H]O[C@]1([H])C([H])([H])[C@]1(C(=O)N([H])[H])C([H])([H])[H],2.4762
train_6419,[H]OC1=NC(N([H])[H])=C(C([H])([H])[H])O1,1.6247
train_6420,[H]C1=C(N([H])C([H])([H])[H])C(=O)N([H])N=N1,3.4462
train_6421,[H]N(C([H])([H])C#N)C1([H])C([H])([H])C(=O)C1([H])[H],1.9759
train_6422,[H]O[C@]([H])(C#CC([H])([H])C([H])([H])[H])C([H])=O,2.808
train_6423,[H]C(=O)[C@@]([H])(N1C(=O)C([H])([H])C1([H])[H])C([H])([H])[H],5.1882
train_6424,[H]C([H])([H])[C@@]12[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[H],0.3039
train_6425,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])OC([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],1.29
train_6426,[H]C(=O)O[C@]1([H])OC(=O)N([H])C1([H])[H],5.4294
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train_6430,[H]O[C@@]12[C@@H]([NH2+]C([H])([H])C([H])([H])C1([H])[H])OC2([H])[H],2.3631
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train_6434,[H]ON[C@@H]1C([H])([H])[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@@]12[H],2.07
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train_6440,[H][C+]([NH2+]C1([H])C23([H])OC12([H])C3([H])[H])OC([H])([H])[H],3.5432
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train_6443,[H]C([H])([H])[N@H+]1C([H])([H])[C@]1(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0621
train_6444,[H]OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,5.3971
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train_6466,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]12C#N,4.5307
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train_6486,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])O1,1.3299
train_6487,[H]C#CC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C#N,4.2458
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train_6494,[H]C(=O)N1C(=O)C([H])([H])C(=O)C1([H])[H],3.2934
train_6495,[H][N-]C1=C([H])N=[N+]([H])C([H])=C1C#N,6.378
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train_6497,[H]OC([H])([H])[C@@]1([H])N([H])C([H])([H])[C@@]1([H])C#N,4.5749
train_6498,[H]OC1=C([H])C([H])=NC([H])=C1[H],2.6912
train_6499,[H]O/N=C(/C([H])([H])O[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],2.1301
train_6500,[H]N([H])C1[NH2+][C@@]2([H])C([H])([H])[C@@]2(C#N)N1[H],4.2082
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train_6508,[H]O[C@@]1([H])[C@@](C#N)(C([H])([H])[H])[C@@]2([H])N([H])[C@@]12[H],4.4821
train_6509,[H]O[C@@]12C([H])([H])/N=C(/[H])OC([H])([H])[C@]1([H])C2([H])[H],1.7989
train_6510,[H]C1([H])O[C@@]2([C@]3([H])OC3([H])[H])C([H])([H])[C@@]2([H])O1,1.2744
train_6511,[H]C([H])([H])N(C(=O)C([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],3.2702
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train_6513,[H]C1=C([C@@]2(C([H])([H])[H])N([H])C2([H])[H])ON=N1,4.7584
train_6514,[H]C#CC#CC(=O)C([H])([H])C([H])([H])O[H],1.5705
train_6515,[H]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.8513
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train_6517,[H]OC([H])([H])C([H])(C([H])([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.7029
train_6518,[H]O[C@]12[C@H]([NH2+]C([H])([H])[H])[N@H+](C([H])([H])[H])[C@@]1([H])C2([H])[H],2.4645
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train_6520,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])=O,1.5151
train_6521,[H]OC([H])([H])[C@@]([H])(C#N)C(O[H])(C([H])([H])[H])C([H])([H])[H],2.7039
train_6522,[H]OC1=NC(N([H])[H])=C(N([H])[H])N=C1[H],2.7478
train_6523,[H]O[C@]1([H])C([H])([H])C(=O)C([H])=C([H])C1([H])[H],4.2743
train_6524,[H][N-]C1N([H])C(=O)[C@@]2(C([H])([H])[H])O[C@@]12[H],1.5047
train_6525,[H]C#CC([H])([H])[C@@]([H])(C#C[H])C([H])([H])C([H])=O,2.248
train_6526,[H]C1=NC(C([H])([H])C([H])([H])[H])=NC(=O)O1,3.6959
train_6527,[H]O[C@@]([H])(C1([H])C([H])([H])C1([H])[H])[C@@]1([H])[N@@H+](C([H])([H])[H])C1([H])[H],1.5159
train_6528,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.4017
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train_6530,[H]C([H])(C#N)[C@]1([H])O[C@]1(C#N)C([H])([H])[H],4.5575
train_6531,[H][N-]C1N([H])[C@@]([H])(C#N)[C@]12OC2([H])[H],2.4263
train_6532,[H]OC([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)C1([H])[H],1.9372
train_6533,[H]C1=C([H])C(C([H])([H])OC([H])([H])C([H])([H])[H])=C([H])O1,1.6877
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train_6535,[H]C1=N[C@]2([H])C([H])([H])O[C@](C([H])([H])[H])(O1)C2([H])[H],1.9098
train_6536,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])N1N=NC([H])=C1[H],5.0689
train_6537,[H]C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[C@]1([H])OC1([H])[H],0.8068
train_6538,[H]OC([H])([H])C([H])([H])C1=NC([H])=NO1,2.4366
train_6539,[H]O[C@]12[C@@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2([H])C3([H])[H],1.3262
train_6540,[H]C1=C([H])[C@]2(C#N)N(C1=O)C2([H])[H],4.0917
train_6541,[H]O[C@]1([H])[C@@]2(C([H])([H])[H])OC([H])([H])C([H])([H])[C@@]12C([H])([H])[H],0.2892
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train_6543,[H]C#CC([H])(C#C[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.3724
train_6544,[H]OC([H])([H])C1=C([H])C(=O)N([H])C([H])([H])C1([H])[H],5.6501
train_6545,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@@]3([H])[N@H+](C3([H])[H])C([H])([H])[C@]12[H],1.6371
train_6546,[H]N1C([H])([H])[C@@]1(C([H])([H])[H])C1(C#N)C([H])([H])C1([H])[H],3.7059
train_6547,[H]O[C@@]1([H])[C@@H]2[NH2+]C(N([H])[H])NN2C1([H])[H],1.3604
train_6548,[H]C1([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])[N@H+]2C([H])([H])[C@]3([H])[C@]21[H],0.9016
train_6549,[H]C#CC([H])([H])C([H])([H])C([H])([H])C(=O)C#N,3.1007
train_6550,[H]O[C@@]1([H])C([H])=C([H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.0552
train_6551,[H][N-]C1OC(=O)N([H])C([H])([H])[C@]1([H])N([H])[H],3.0062
train_6552,[H]O[C@]1(C#N)C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],3.2563
train_6553,[H]N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C1([H])[H],2.3009
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train_6555,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]2([H])[C@]1([H])C#N,5.3152
train_6556,[H]C(=O)[C@]1(C#CC#N)OC1([H])[H],2.7503
train_6557,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])OC([H])([H])[H])[C@@]2([H])C([H])([H])[C@]21[H],2.0459
train_6558,[H]ONC1C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9611
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train_6696,[H]N([H])[C@@]([H])(C#N)[C@@]12C([H])([H])O[C@]1([H])C2([H])[H],3.6489
train_6697,[H]OC1=C([H])N([H])C([H])=C1C([H])([H])C([H])=O,4.9728
train_6698,[H]C(=O)O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],4.1672
train_6699,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C1=NN([H])C([H])=C1[H],2.0685
train_6700,[H]C#CC([H])([H])C1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],2.6434
train_6701,[H]C1=C([H])N([H])C2=C1C1([H])C([H])([H])N2C1([H])[H],0.3904
train_6702,[H]C(=O)C(C([H])=O)(N([H])C([H])([H])[H])C([H])([H])[H],1.8094
train_6703,[H]C(=O)[C@]([H])([NH+](C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],3.696
train_6704,[H]ONC1C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C1([H])[H],0.8032
train_6705,[H]C1=NN(C(=O)N([H])[H])C([H])=C1[H],1.7786
train_6706,[H]C1=C(C(=O)C([H])([H])[H])[C@]2([H])O[C@@]1([H])C2([H])[H],2.6824
train_6707,[H][N-][C@@H]1N([H])C([H])=N[C@]([H])(C([H])([H])[H])[C@]1([H])O[H],2.6796
train_6708,[H]N1C(=O)C(=O)[C@]2(OC2([H])[H])C1([H])[H],5.6796
train_6709,[H]C1([H])OC(=O)[C@]2(C#N)O[C@]12[H],5.6116
train_6710,[H]C#C[C@]1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[H],1.7361
train_6711,[H]/N=C(\N([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],5.4093
train_6712,[H]C(=O)C(=O)[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.4037
train_6713,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C@]2([H])C1=O,3.034
train_6714,[H]C([H])([H])[C@@]1([H])O[C@@]1([H])[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],1.9293
train_6715,[H]C([H])([H])OC([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],1.2317
train_6716,[H]N(C1=C(C([H])([H])C([H])([H])[H])ON=N1)C([H])([H])[H],4.4015
train_6717,[H]C(=O)C([H])([H])C#CC([H])([H])[H],2.7868
train_6718,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])[NH+]1C([H])([H])C1([H])[H],1.0802
train_6719,[H]/N=C(\[H])N1C(=O)[C@]2([H])O[C@]2([H])C1([H])[H],5.3929
train_6720,[H]C1=NC(C#N)=C(N([H])[H])C([H])=N1,4.279
train_6721,[H]C1([H])[N@H+]2C([H])([H])[C@]3(C([H])([H])[H])C(=O)[C@@]2([H])[C@]13[H],2.9911
train_6722,[H]C1=NC2=C(O/C([H])=C\2[H])C([H])=N1,2.8107
train_6723,[H]C1([H])C([H])([H])[C@]23C([H])([H])O[C@]12C([H])([H])C3([H])[H],1.7222
train_6724,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]1(O[H])[C@]([H])(O[H])C([H])([H])[H],3.9449
train_6725,[H]O[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.329
train_6726,[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32[H],0.9638
train_6727,[H]C([H])([H])C([H])([H])[C@]1([H])C(=O)[C@]([H])(C([H])([H])[H])C1([H])[H],2.5489
train_6728,[H]N1[C@@]2([H])C([H])([H])C([H])([H])[C@@]12C1([H])C([H])([H])OC1([H])[H],1.8762
train_6729,[H]C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]3([H])C14([H])OC324[H],1.8514
train_6730,[H]C1=C([H])[C@@]([H])(OC([H])([H])[H])OC1([H])[H],0.8742
train_6731,[H]C#C[C@]1([H])[N@@H+]2C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])O[H],1.0155
train_6732,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2(C([H])([H])[H])C([H])([H])OC1([H])[H],1.2352
train_6733,[H]C#C[C@]12C([H])([H])O[C@@]1([H])[C@@]1([H])N([H])[C@]12[H],2.6905
train_6734,[H]C([H])([H])[C@]12OC([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23[H],1.4136
train_6735,[H]C1=C([H])[C@@]2([H])O[C@]1([H])C(=O)OC2([H])[H],4.1482
train_6736,[H]C([H])([H])[C@]1([H])[C@@]2([H])[C@@]3([H])OC([H])([H])[C@]([H])(C3([H])[H])[C@@]12[H],1.5391
train_6737,[H]C([H])([H])[C@]1([H])[C@]2(OC([H])([H])[C@@]2([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.5746
train_6738,[H]C([H])([H])OC([H])([H])C1[NH2+][C@@]([H])(C([H])([H])[H])C([H])([H])O1,1.5373
train_6739,[H]N1C(=O)[C@@]([H])([NH+](C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.4274
train_6740,[H]ONC1=C([H])[C-]([H])[C@]([H])(C([H])=O)C1([H])[H],1.8872
train_6741,[H]O[C@]1([H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.0794
train_6742,[H]ONC1C([H])([H])[N@@H+](C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.8938
train_6743,[H]C([H])([H])[C@]1(C([H])([H])C#CC#N)OC1([H])[H],5.9755
train_6744,[H]C1=C(C([H])([H])[H])C([H])=C([H])C([H])([H])C([H])([H])C1=O,3.7512
train_6745,[H]C(=O)[C@]1([H])[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]3([H])[C@]1([H])[C@@]23[H],2.8893
train_6746,[H]C1([H])C([H])([H])[C@]2([H])[C@@]13C([H])([H])[C@@]2([H])[C@@]1([H])O[C@@]31[H],1.9713
train_6747,[H]OC([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H],1.494
train_6748,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]3([H])C([H])([H])[C@]12C3([H])[H],1.726
train_6749,[H]O[C@]12C([H])([H])[C@@]1(O[H])[C@@]1(O[H])C([H])([H])[C@@]21[H],2.4858
train_6750,[H]C#CC([H])([H])[N@@H+]1C([H])([H])C([H])([H])[C@@]1([H])C#N,4.2499
train_6751,[H]OC([H])([H])C([H])([H])C#CC([H])([H])OC([H])([H])[H],1.6507
train_6752,[H]C1=NN([H])N=C1C(=O)OC([H])([H])[H],1.8166
train_6753,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@]2([H])O[C@]2([H])C1([H])[H],1.8204
train_6754,[H]C([H])([H])C([H])(C(=O)[C@]1([H])OC1([H])[H])C([H])([H])[H],3.4331
train_6755,[H]C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[NH2+][C+]([H])OC1([H])[H],2.9708
train_6756,[H]OC([H])([H])[C@]1([H])C([H])=C([H])C([H])([H])OC1([H])[H],2.0926
train_6757,[H]OC([H])([H])[C@]12[C@@]3([H])[N@@H+]4C([H])([H])[C@]([H])([C@]31[H])[C@@]42[H],2.1434
train_6758,[H]O[C@]12C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]23O[H],1.6033
train_6759,[H]C1=NC([H])=C([C@]2([H])N([H])C2([H])[H])N=N1,3.0816
train_6760,[H]N1[C@]([H])(C([H])([H])[H])[C@@]12C(=O)N1C([H])([H])[C@@]12[H],3.4825
train_6761,[H]C1([H])[C@]2([H])O[C@]3([H])C([H])([H])[C@]3(C#N)[C@]12[H],3.4934
train_6762,[H]N1C([H])([H])[C@]2(C#N)[C@@]1([H])[C@]2([H])C([H])([H])[H],3.5977
train_6763,[H]C(=O)N([H])C1[NH2+]C([H])([H])[C@]([H])(C([H])([H])[H])O1,4.5751
train_6764,[H]N([H])C(=O)OC([H])([H])C(=O)OC([H])([H])[H],1.6643
train_6765,[H]C1=C(\C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])/C([H])=C\1[H],0.699
train_6766,[H]C1=C([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1C([H])([H])[H],1.9796
train_6767,[H]O[C@]1([H])[C@@]2([H])[C@]3([H])[N@H+]4[C@]([H])([C@]42[H])[C@@]31C([H])([H])[H],0.4817
train_6768,[H]C(=O)C1=C(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],3.931
train_6769,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12C#N,4.3886
train_6770,[H]C#CC1=C(C([H])([H])[H])N(C([H])([H])[H])C([H])=N1,4.7048
train_6771,[H]C#CC(=O)C#CC(=O)N([H])[H],3.8279
train_6772,[H]C1=C([H])N([H])C2=C1[C@]1([H])O[C@]1([H])C2([H])[H],3.0448
train_6773,[H]OC1=NC(C([H])([H])O[H])=C(N([H])[H])N1[H],2.6007
train_6774,[H]C(=O)[C@]1([H])[NH2+][C+]([H])N(C([H])([H])[H])C1=O,4.0033
train_6775,[H]C1([H])O[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])[N@@H+](C3([H])[H])[C@@]12[H],1.22
train_6776,[H]C#CC([H])([H])[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.3181
train_6777,[H]OC([H])([H])[C@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1=O,2.0811
train_6778,[H]C(=O)C1=NC([H])([H])C([H])([H])C(=O)O1,4.338
train_6779,[H]C([H])([H])O[C@@]12C([H])([H])[N@H+](C([H])([H])[H])[C@]1([H])C2([H])[H],1.6905
train_6780,[H]C#CC1=NC(C([H])([H])[H])=C(C([H])([H])[H])O1,1.9654
train_6781,[H]C#C[C@@]1([H])[N@@H+](C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.0682
train_6782,[H]O[C@@]1([H])C([H])([H])O[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2([H])[C@@]31[H],0.5283
train_6783,[H]N(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],3.5411
train_6784,[H]O[C@]12C([H])([H])[C@](O[H])(C1([H])[H])[C@@]21OC1([H])[H],3.5333
train_6785,[H]C1=NC([H])=C(OC2([H])C([H])([H])C2([H])[H])O1,2.723
train_6786,[H]N([H])C(=O)[C@@]1(C(=O)C([H])([H])[H])OC1([H])[H],2.8817
train_6787,[H]/N=C(\[H])N1C(=O)OC([H])([H])C1([H])[H],6.3979
train_6788,[H]N1C([H])([H])[C@]2([H])O[C@]3(C#N)[C@@]1([H])[C@@]32[H],5.8585
train_6789,[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C(F)(F)F,2.7148
train_6790,[H]C(=O)OC1=C([H])N([H])C([H])=N1,6.491
train_6791,[H][N-][C+]([H])O[C@]1([H])C(=O)[C@]2([H])N([H])[C@]12[H],4.4929
train_6792,[H]C#C[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.0703
train_6793,[H]C([H])([H])[C@]12O[C@@H]3[NH2+]C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],3.8214
train_6794,[H]OC([H])([H])[C@@]1([H])[C@]2([H])[N@@H+](C2([H])[H])[C@@]1([H])C([H])=O,3.5456
train_6795,[H]C1=NC(OC([H])([H])[H])=C(N([H])[H])N1C([H])([H])[H],2.0007
train_6796,[H]O[C@@]12C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.0481
train_6797,[H]C#C[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])C#N,2.6533
train_6798,[H]OC([H])([H])[C@]1([H])O[C@@]1(C([H])([H])[H])C([H])([H])C#N,3.4958
train_6799,[H]C1=NC(C([H])([H])[C@]2([H])N([H])C2([H])[H])=NN1[H],2.8806
train_6800,[H][N-][C@@H]1OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C1([H])[H],3.9147
train_6801,[H]C1=NC([H])=C(OC(=O)N([H])[H])O1,4.0555
train_6802,[H]C([H])([H])OC(=O)[C@]1([H])OC(=O)C1([H])[H],2.7133
train_6803,[H]C(=O)C(=O)C(=O)C([H])=O,0.0025
train_6804,[H]OC([H])([H])[C@]([H])(C#N)O[H],2.1065
train_6805,[H]C1=C([H])[C@]2([H])[C@@]3([H])O[C@]2([H])[C@]1(C([H])([H])[H])C3([H])[H],1.5812
train_6806,[H]N([H])C([H])([H])[C@](C#N)(N([H])[H])C([H])([H])N([H])C([H])([H])[H],3.9591
train_6807,[H]C1=C(C([H])([H])[H])OC(C([H])([H])OC([H])([H])[H])=N1,1.5641
train_6808,[H]C1=NC([H])([H])[C@]2([H])N(C(=O)N1[H])C2([H])[H],1.427
train_6809,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C#N)C([H])([H])[C@@]12[H],5.09
train_6810,[H]O[C@@]([H])(C#N)[C@]([H])(C#N)N([H])C([H])([H])[H],2.5112
train_6811,[H]/N=C(\N(C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.9564
train_6812,[H]C1=C(C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])C1([H])[H],4.6208
train_6813,[H]C(=O)C(=O)N1N=NC([H])=C1[H],2.7854
train_6814,[H]O[C@@]([H])(C#N)C1=C([H])C([H])([H])OC1([H])[H],2.8921
train_6815,[H]C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.9025
train_6816,[H]C#C[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C(=O)C([H])([H])[H],2.0789
train_6817,[H]C#CC(C#C[H])(O[H])C([H])([H])C([H])([H])[H],0.9995
train_6818,[H]C#CC1[NH2+][C@]([H])(C([H])([H])[H])C(=O)N1[H],2.6984
train_6819,[H]C(=O)N1[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],3.9361
train_6820,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]([H])(C([H])([H])[H])OC([H])([H])[C@]12[H],1.3389
train_6821,[H][N-]C1=NC(O[H])ON=C1[H],2.4215
train_6822,[H]N1C([H])([H])[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])[N@@H+]1C([H])([H])[C@@]12[H],2.0363
train_6823,[H]OC([H])([H])[C@@]12N([H])C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[H],3.6899
train_6824,[H]O[C@@]12C([H])([H])N3C(=O)[C@]1([H])[C@]32[H],3.7703
train_6825,[H]N1[C@]2([H])C(=O)N3C([H])([H])[C@@]1([H])[C@@]32[H],4.6226
train_6826,[H]OC([H])([H])[C@@]1([H])[C@@H]([NH2+]C([H])([H])C([H])([H])[H])OC1([H])[H],2.2746
train_6827,[H]C([H])([H])N(C(=O)C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],2.4135
train_6828,[H][N-]C1OC([H])([H])[C@]([H])(C([H])([H])[H])OC1=O,4.7979
train_6829,[H]C1=NOC(NC2([H])C([H])([H])C2([H])[H])=[N+]1[H],3.3343
train_6830,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])=O)C1(C([H])([H])[H])C([H])([H])[H],3.2597
train_6831,[H]C#CC([H])([H])C(O[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.4825
train_6832,[H]C([H])([H])C([H])([H])[C@]1([H])[N@H+]2C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])[C@@]23[H],1.7294
train_6833,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])O1,0.508
train_6834,[H]C1=C(N([H])[H])C(C([H])([H])[H])=C(OC([H])([H])[H])N1[H],1.1715
train_6835,[H]C#C[C@@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])C2([H])[H],1.0176
train_6836,[H]O[C@@]([H])(C(=O)N1C([H])([H])C1([H])[H])C([H])([H])[H],3.7217
train_6837,[H][N+]1=NN=C(NC([H])([H])[H])OC1=O,2.4227
train_6838,[H]OC([H])([H])C#C[C@]1([H])OC([H])([H])C1([H])[H],2.7948
train_6839,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@@]12[H],1.8163
train_6840,[H]C1=C([H])[C@]2([H])O[C@@]1([H])[C@]1([H])C([H])([H])C([H])([H])[C@]21[H],1.5508
train_6841,[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],1.3558
train_6842,[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])OC([H])([H])[H],2.8205
train_6843,[H]N1C2(C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])OC([H])([H])[C@@]12[H],2.267
train_6844,[H]C1=C(N([H])C([H])([H])[H])OC(C([H])([H])[H])=C1[H],1.1899
train_6845,[H][N-]C1O[C@@]2([H])[C@@]3([H])[N@@H+](C1([H])[H])C([H])([H])[C@]32[H],3.0072
train_6846,[H]C1=C2C(=O)OC([H])([H])[C@@]2([H])OC1([H])[H],3.4901
train_6847,[H]N1C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(C#N)C([H])([H])C([H])([H])[H],3.1333
train_6848,[H]C1=C2C([H])([H])[C@@]3(OC3([H])[H])[C@]2([H])C([H])([H])C1([H])[H],1.72
train_6849,[H]C1=C([H])N([H])C(C(=O)OC([H])([H])[H])=N1,1.7791
train_6850,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],1.8461
train_6851,[H]N1C(=O)C([H])([H])C([H])([H])[C@]1([H])[C@]1([H])OC1([H])[H],4.4014
train_6852,[H]C1=C(N([H])[H])C(=O)OC(F)=N1,3.1369
train_6853,[H]OC(C(=O)N([H])[H])(C(=O)N([H])[H])C([H])([H])[H],5.3304
train_6854,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[N@@H+]2C([H])([H])[C@]2([H])C1([H])[H],1.5971
train_6855,[H][N-]C1O[C@@]2([H])C([H])([H])C([H])=C([H])[C@@]12[H],2.7492
train_6856,[H]C1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2(C#N)[C@@]13[H],4.3896
train_6857,[H]C1=NN([H])C(C([H])([H])[NH+](C([H])([H])[H])C([H])([H])[H])=N1,3.4873
train_6858,[H][N-][C+]([H])OC([H])([H])C([H])([H])C(=O)OC([H])([H])[H],2.663
train_6859,[H]O[C@]1([H])C([H])([H])[C@]1(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.9779
train_6860,[H]O[C@]1(C([H])([H])[H])C([H])([H])[N@@H+]2[C@]([H])(C([H])([H])[H])[C@@]21C([H])([H])[H],2.1142
train_6861,[H]O[C@@]12C3(O[C@]1(C([H])([H])[H])C2([H])[H])C([H])([H])C3([H])[H],1.9286
train_6862,[H][N-]C1O[C@]([H])(OC([H])([H])[H])C([N-][H])N1[H],0.8021
train_6863,[H]C(=O)C([H])([H])N1C(C([H])([H])[H])=NC([H])=C1[H],1.969
train_6864,[H]O[C@@]1(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C1([H])[H],3.281
train_6865,[H]N1[C@@]2(C(F)(F)F)C([H])([H])C([H])([H])[C@@]12[H],3.1846
train_6866,[H]C#CC([H])([H])[C@]1(C#N)O[C@]1([H])C([H])([H])[H],4.2528
train_6867,[H]OC([H])([H])[C@]12[N@H+](C([H])([H])[H])[C@]3([H])C14([H])OC324[H],1.56
train_6868,[H]C1=NN(C([H])([H])[H])C(C(=O)N([H])[H])=C1[H],2.8576
train_6869,[H]N([H])C(=O)C([H])([H])[C@]1(C#N)OC1([H])[H],5.0347
train_6870,[H]N(C([H])([H])[H])[C@]12C(=O)O[C@@]1(C([H])([H])[H])C2([H])[H],5.1479
train_6871,[H]C1=C(C([H])([H])[H])[C@]2([H])C(=O)[C@@]3([H])[N@@H+]2[C@@]13[H],2.762
train_6872,[H]C(=O)C([H])([H])C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],2.8058
train_6873,[H]O[C@@]12[C@@]3([H])C(=O)[C@]1([H])[C@]2([H])C([H])=C3[H],4.0347
train_6874,[H]C1=C([H])C([H])([H])C2(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],0.1861
train_6875,[H]C1([H])[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]([H])(C3([H])[H])[C@@]12[H],0.1531
train_6876,[H]C1=NC([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])=NO1,0.9026
train_6877,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])N([H])C(=O)[C@@]1([H])C([H])([H])[H],3.5682
train_6878,[H]OC([H])([H])[C@]1([H])N=C([H])OC([H])([H])OC1([H])[H],2.7214
train_6879,[H]C#C[C@]([H])(O[H])[C@]([H])(C#N)C([H])([H])O[H],2.8116
train_6880,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])N(C([H])=O)[C@@]21[H],4.5369
train_6881,[H]C(=O)[C@]12[N@@H+]3C([H])([H])[C@@]1([H])[C@]3([H])C2([H])[H],2.9719
train_6882,[H]O[C@]1([H])[C@@]2(C([H])([H])[H])[N@@H+]3[C@]([H])(C2([H])[H])[C@@]31C([H])([H])[H],1.6295
train_6883,[H]O[C@]1([H])C([H])([H])[C@]1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.5232
train_6884,[H]C1([H])[N@H+]2[C@@]3([H])C([H])([H])[C@@]4([H])O[C@]1([H])[C@@]4([H])[C@@]23[H],1.4945
train_6885,[H]C1([H])OC2=NON=C2C([H])([H])C1([H])[H],5.4285
train_6886,[H]C#CC1=C([H])N([H])C([H])=C1C#C[H],3.2265
train_6887,[H][C+]1[NH2+][C@]2([H])[C@]3([H])[NH2+]C(C([H])([H])[H])[N@H+]1[C@@]32[H],1.5188
train_6888,[H]OC([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])[C@]21OC1([H])[H],1.0259
train_6889,[H][N-][C@H]1[N@@H+]2C([H])([H])[C@]3([H])[C@@]1(O[H])[C@]23[H],1.863
train_6890,[H]C#C[C@]([H])(OC([H])([H])C#N)C([H])([H])O[H],2.265
train_6891,[H]C#CC([H])([H])[C@]1([H])[NH2+][C+]([H])OC1([H])[H],1.798
train_6892,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],1.8154
train_6893,[H]C#C[CH+]1N=C([N-][H])N=C([H])O1,4.3734
train_6894,[H]C#C[C@@]1(O[H])C([H])([H])C(=O)[C@]1([H])C([H])([H])[H],3.1634
train_6895,[H]C([H])([H])C([H])([H])[C@@]12O[C@]([H])(C([H])([H])[H])[C@]1([H])OC2([H])[H],1.3366
train_6896,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])O[C@]1([H])OC2([H])[H],1.8077
train_6897,[H]C#CC([H])([H])[C@@]1([H])[C@@]2([H])C(=O)[C@]1([H])C2([H])[H],2.8007
train_6898,[H]O[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.3203
train_6899,[H]C([H])([H])C([H])([H])[C@@]12[N@H+]3C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C3([H])[H],1.6999
train_6900,[H]N1C([H])([H])[C@@]2([H])OC([H])([H])[C@]1([H])C2=O,1.7274
train_6901,[H]C([H])([H])C([H])([H])C(=O)C(=O)C#N,3.9829
train_6902,[H]C1=N[C@@]2([H])[C@@]3([H])[C@]4([H])[C@@]3([H])[C@@]2([H])[C@]4([H])O1,2.3077
train_6903,[H]C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]3([H])[N@@H+]([C@@]1([H])C([H])([H])[H])[C@]32[H],1.8328
train_6904,[H]C1=NN(C(=O)N([H])[H])N=C1N([H])[H],3.8428
train_6905,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],0.0444
train_6906,[H]C#CC([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])O1,1.4332
train_6907,[H]C#CC1=C([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])O[H],1.4768
train_6908,[H]O[C@@]1([H])C(=O)N([H])C12C([H])([H])C([H])([H])C2([H])[H],2.8643
train_6909,[H]C1=C([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])=C([H])C1([H])[H],0.05
train_6910,[H]C1=NC(C2(C([H])([H])[H])C([H])([H])C2([H])[H])=NN1[H],2.3615
train_6911,[H][N-]C1OC(=O)N2C([H])([H])[C@@]12[H],2.6253
train_6912,[H]N([H])C(=O)C(=O)C([H])([H])[H],1.1652
train_6913,[H][N-]C1=C([H])N=C([H])NN([H])C1=O,2.6263
train_6914,[H]C([H])([H])[C@@]1([H])OC([H])([H])C234OC2([H])(C3([H])[H])[C@@]14[H],2.5648
train_6915,[H]C#C[C@@]1(C(=O)OC([H])([H])[H])OC1([H])[H],2.6398
train_6916,[H]C#CC1=C(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],2.5613
train_6917,[H]N(C(=O)C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H],3.3982
train_6918,[H]O[C@]1([H])C([H])=C([H])[C@@]([H])(C#N)C([H])([H])C1([H])[H],3.568
train_6919,[H]N1[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]13C#N,4.5115
train_6920,[H]C([H])([H])[N@H+](C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC1([H])[H],3.5169
train_6921,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]([H])(C#N)O1,3.1087
train_6922,[H]C1([H])[C@]2([H])C([H])([H])[C@]3([H])[C@]4([H])O[C@@]1(C4([H])[H])[C@]23[H],1.4381
train_6923,[H]C#CC([H])([H])[C@]1(C([H])([H])O[H])C([H])([H])[C@@]1([H])O[H],3.0969
train_6924,[H]C#C[C@]12OC([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],2.0122
train_6925,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],1.412
train_6926,[H]C(=O)OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],4.0933
train_6927,[H]C1([H])OC([H])([H])[C@]2([H])C34([H])OC23([H])[C@@]14[H],1.0965
train_6928,[H]C#C[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])C([H])([H])[H],1.6037
train_6929,[H]O[C@]1([H])[C@]2([H])OC([H])([H])[C@@]([H])(O2)[C@]1([H])C([H])([H])[H],1.8092
train_6930,[H]O[C@@]12C([H])([H])O[C@]1(C1([H])C([H])([H])C1([H])[H])C2([H])[H],1.9529
train_6931,[H]C([H])([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0069
train_6932,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])=O,2.6657
train_6933,[H]N1[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]12C([H])([H])[H],2.2541
train_6934,[H]C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H],3.3129
train_6935,[H]C1=NC(=O)N=C2N1C([H])([H])C2([H])[H],8.5935
train_6936,[H]O[C@@]1(C([H])([H])[H])C(=O)OC1(C([H])([H])[H])C([H])([H])[H],3.3878
train_6937,[H]N1C([H])([H])[C@@]([H])([C@]2([H])OC2([H])[H])[C@@]1([H])C#N,5.576
train_6938,[H]C1=C2C(=NN1[H])[C@]1([H])N([H])[C@]1([H])C2([H])[H],1.9695
train_6939,[H]C([H])([H])C([H])([H])OC1[NH2+]C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],0.9128
train_6940,[H]O[C@@]1([H])C([H])([H])[C-]([H])[C@H]2C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],2.5826
train_6941,[H]C([H])([H])OC([H])([H])C1=NOC(=O)O1,5.17
train_6942,[H]N(C([H])([H])[H])C([H])([H])C(C#N)(C#N)C([H])([H])[H],5.0929
train_6943,[H]C1=C([H])C(N([H])C([H])([H])[H])=C(OC([H])([H])[H])O1,0.7225
train_6944,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])OC(=O)C1([H])[H],5.447
train_6945,[H]OC([H])([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],4.3171
train_6946,[H]C1([H])O[C@@]([H])(OC2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.7471
train_6947,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@]1([H])OC([H])([H])C([H])([H])[H],1.2398
train_6948,[H]C1=NC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=NO1,1.2439
train_6949,[H][N-][C@H]1O[C@]([H])(C([H])([H])[H])[C@@]1(N([H])[H])C([H])([H])O[H],2.0041
train_6950,[H]C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],2.8629
train_6951,[H]C1([H])C([H])([H])C1([H])[C@@]([H])(C(=O)C#N)C([H])([H])[H],3.7523
train_6952,[H][C+]1N([H])C([H])([H])C([H])(C(=O)[O-])C([H])([H])N1[H],14.7986
train_6953,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],1.2898
train_6954,[H]C([H])([H])[C@@]12[N@H+]3[C@@]([H])(C1([H])[H])[C@]1(C([H])([H])[H])[C@@]3([H])[C@]21[H],1.8262
train_6955,[H]C1=NC(OC([H])([H])[H])=C(N([H])[H])N=C1[H],1.875
train_6956,[H][N-]C1C(=O)C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])N1[H],4.5208
train_6957,[H]N([H])/C1=C2C(=N\O1)/C([H])([H])N([H])C/2([H])[H],3.4578
train_6958,[H]C#C[C@]12[C@H](NO[H])C([H])([H])[C@@]1([H])N2[H],1.8949
train_6959,[H][N-]C1O[C@@]([H])(C([H])([H])C([H])([H])[H])OC1([H])[H],2.1648
train_6960,[H]OC([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],1.799
train_6961,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])OC([H])([H])[H],1.4823
train_6962,[H]C(=O)C(=O)C#CC(=O)N([H])[H],4.8435
train_6963,[H]C([H])([H])[C@]12C([H])([H])[C@](C#N)(C1([H])[H])C2([H])[H],4.571
train_6964,[H]O[C@@]1([H])C([H])=C([H])[C@]23C([H])([H])[C@]([H])(C2([H])[H])[C@]31[H],1.3972
train_6965,[H]ON[C@H]1[C@@]2(C([H])=O)N([H])[C@]1([H])C2([H])[H],2.3631
train_6966,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@@]1([H])C#N,2.8588
train_6967,[H]O[C@]1([H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[H],1.0668
train_6968,[H]C#C[C@]1([H])O[C@]1([H])[C@]([H])(C#N)N([H])[H],5.1891
train_6969,[H]C([H])([H])C1(C([H])([H])[H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13C([H])([H])[H],1.8249
train_6970,[H]C1=N[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])C([H])([H])O1,4.2228
train_6971,[H]C1=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.2189
train_6972,[H]C1([H])OC([H])([H])C([H])([H])[C@@]2([H])O[C@@]2(C([H])([H])[H])C1([H])[H],1.763
train_6973,[H]C1=C2N(N=N1)C([H])([H])[C@]([H])(C([H])([H])[H])N2[H],6.0184
train_6974,[H]N1[C@@H]2[NH2+]C([H])([H])C([H])([H])O[C@@]23C([H])([H])[C@@]13[H],2.3269
train_6975,[H]N1[C@]2([H])[C@]([H])(C([H])([H])[H])OC([H])([H])[C@]12C([H])([H])C([H])([H])[H],1.1822
train_6976,[H]OC([H])([H])C#CC(=O)C([H])([H])[H],4.7432
train_6977,[H]N([H])C1=NOC(=O)C(N([H])[H])=N1,4.7246
train_6978,[H][N-]C1=C(C([H])([H])[H])[C+]([H])N=C([H])N=C1[H],1.0451
train_6979,[H]C1=N[C@]2([H])[C@]([H])(OC([H])([H])O1)[C@]2([H])C([H])([H])[H],1.444
train_6980,[H]C([H])([H])C([H])([H])[C@]12C(=O)[C@]([H])(C1([H])[H])C2([H])[H],2.8723
train_6981,[H]C1=C([H])[C@@](C#N)(N([H])[H])C([H])([H])N([H])C1([H])[H],4.2272
train_6982,[H]C1([H])O[C@@]1([H])C#C[C@]([H])(C#N)C([H])([H])[H],2.6429
train_6983,[H]C([H])([H])C([H])([H])C(=O)C1([H])C23([H])OC12([H])C3([H])[H],1.8174
train_6984,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C#N,3.5437
train_6985,[H]C1([H])[NH+](C([H])([H])C([H])([H])C([H])([H])[NH+]2C([H])([H])C2([H])[H])C1([H])[H],1.1923
train_6986,[H]OC([H])([H])[C@]1([H])C(=O)[C@]2([H])N([H])[C@]2([H])C1([H])[H],4.7557
train_6987,[H]O[C@]1([H])[C@]2([H])C(=O)C([H])([H])[C@@]1([H])N2[H],3.8582
train_6988,[H]OC([H])([H])C([H])([H])[C@@]([H])(O[H])C1(O[H])C([H])([H])C1([H])[H],1.0191
train_6989,[H]C1([H])O[C@]2([H])OC([H])([H])[C@@]1([H])[C@@]21C([H])([H])C1([H])[H],2.5426
train_6990,[H]C#CC([H])([H])O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.3075
train_6991,[H]O[C@@]([H])(C([H])([H])C(=O)C([H])=O)C([H])([H])C([H])([H])[H],1.2783
train_6992,[H]C#CC([H])([H])C1=C(C([H])([H])[H])N([H])N=N1,4.3239
train_6993,[H]C1([H])O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])OC1=O,3.0361
train_6994,[H]O[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]12[H],1.0586
train_6995,[H]O/N=C(\C([H])([H])[H])C([H])([H])C(=O)C([H])=O,0.9069
train_6996,[H]O[C@]1([H])C(=O)N([H])C1([H])[H],2.5208
train_6997,[H]C1([H])C([H])([H])C12[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]21C([H])([H])[H],0.3065
train_6998,[H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],2.6434
train_6999,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(OC([H])([H])[H])C1([H])[H],1.399
train_7000,[H]O[C@]1([H])[C@]2(C#N)O[C@@]1([H])C2=O,3.9439
train_7001,[H]C([H])([H])C([H])(C(=O)C([H])([H])[C@]1([H])OC1([H])[H])C([H])([H])[H],2.0844
train_7002,[H]OC([H])([H])[C@]1(C#N)[C@]([H])(O[H])[C@]1([H])N([H])[H],6.1217
train_7003,[H]C#C[C@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=O,2.858
train_7004,[H]C1=NC(=O)C([H])=C(C([H])([H])[H])C([H])=C1[H],5.2422
train_7005,[H]C1([H])[C@@]2([H])[C@@]3([H])[C@]1([H])[C@]1([H])C(=O)[C@@]3([H])[C@]21[H],3.232
train_7006,[H][N-][C+]([H])O[C@@]12C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])O[H],3.5125
train_7007,[H]C1([H])C(=O)C(=O)[C@@]2([H])[N@@H+]1C2([H])[H],3.6339
train_7008,[H]O[C@@]([H])(C(=O)C([H])=O)C([H])([H])OC([H])([H])[H],3.3562
train_7009,[H]C1=NN(C([H])([H])C([H])([H])C#N)C([H])=N1,1.542
train_7010,[H]O[C@@]1([H])C([H])([H])C2=C([H])[C@@]3([H])N([H])[C@@]3([H])[C@]21[H],2.7123
train_7011,[H]/C1=C(\C([H])([H])[H])C([H])([H])[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]32[H],1.8133
train_7012,[H]C([H])([H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],4.291
train_7013,[H]N([H])C1=NOC(N([H])[H])=C1C([H])([H])[H],3.7926
train_7014,[H]OC([H])([H])C1=C(C([H])([H])[H])N(C([H])([H])[H])N=C1[H],2.4809
train_7015,[H]C#C[C@]1([H])[C@@]2([H])C([H])([H])OC([H])([H])[C@]1([H])C2([H])[H],0.6028
train_7016,[H]C(=O)C1=NC([H])=C(N([H])[H])N1[H],7.2132
train_7017,[H]N1C([H])([H])[C@]12C(=O)[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],2.4104
train_7018,[H][N-]C1OC([H])([H])[C@@]2(C#N)O[C@@]12[H],2.3525
train_7019,[H]C([H])([H])C([H])([H])OC([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.2079
train_7020,[H]C([H])([H])[C@]12C(=O)[C@]([H])(OC1([H])[H])OC2([H])[H],2.7278
train_7021,[H]C(=O)C123OC14([H])[C@]2([H])[N@@H+](C([H])([H])[H])[C@]43[H],3.486
train_7022,[H]N1C(C#N)[NH2+][C@@]([H])(C([H])([H])[H])C1([H])[H],4.8916
train_7023,[H]C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.3029
train_7024,[H]N1C([H])([H])[C@]1([H])C(=O)C1([H])C([H])([H])OC1([H])[H],2.8829
train_7025,[H]OC([H])([H])[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]21[H],2.0973
train_7026,[H]N1[C@]([H])(C(=O)OC([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],2.2581
train_7027,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])O[C@]13[H],1.7825
train_7028,[H]C1=C2N(N=N1)C([H])([H])[C@@]21N([H])C1([H])[H],4.5234
train_7029,[H]C([H])([H])C1(C([H])([H])[H])[N@H+]2C([H])([H])[C@@]2([H])[C@@]12OC2([H])[H],0.8575
train_7030,[H]ONC1C([H])([H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.8454
train_7031,[H]C([H])(C#N)[NH+]1C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H],4.5395
train_7032,[H]C#CC#CC([H])([H])C([H])=O,1.8692
train_7033,[H]O[C@@]1([H])C([H])([H])[C@@]1(C([H])=O)C([H])([H])C#N,3.9516
train_7034,[H]C1([H])[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@@]2([H])[C@@]13[H],0.1437
train_7035,[H]O[C@@]1([H])C(C([H])([H])[H])=C([H])[C@@]2(C([H])([H])[H])O[C@@]12[H],2.177
train_7036,[H]C1=C(C([H])([H])C([H])([H])[H])[C@]2([H])C(=O)[C@@]1([H])N2[H],3.3771
train_7037,[H]C1=NON=C1C#CC([H])([H])[H],4.4589
train_7038,[H]C1=C([H])N([H])C([C@]2([H])OC([H])([H])C2([H])[H])=N1,2.8714
train_7039,[H]C1([H])O[C@@]2([H])[C@]1([H])[C@@]1([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]12[H],1.7171
train_7040,[H]N1C(=O)[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],3.5971
train_7041,[H]C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC([H])([H])[C@@]12[H],1.7303
train_7042,[H]C(=O)O[C@]1([H])C([H])([H])[C@]1([H])C(=O)N([H])[H],5.9481
train_7043,[H]C(=O)C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])[C@]1([H])N([H])C1([H])[H],2.555
train_7044,[H][N-]C1=NC([H])=C(C([H])([H])[H])[C+]([H])N=C1[H],3.3223
train_7045,[H]OC([H])([H])[C@@]([H])(C#CC([H])([H])C([H])([H])[H])O[H],3.0653
train_7046,[H]C1=C([H])C(C#N)=C(C([H])([H])[H])O1,3.9776
train_7047,[H]C([H])([H])[C@]1(C#N)OC(=O)OC1([H])[H],5.2252
train_7048,[H]O[C@@]1([H])C([H])([H])[C@]1(O[H])C([H])([H])C([H])([H])C([H])=O,4.0591
train_7049,[H]C#C[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],1.184
train_7050,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C#N,4.2482
train_7051,[H]O[C@]1([H])C([H])([H])N(C([H])=O)C([H])([H])[C@]1([H])C([H])([H])[H],3.5032
train_7052,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]1([H])C#CC([H])([H])[H],1.3508
train_7053,[H]N1C([H])([H])C(=O)[C@@]1([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],2.2606
train_7054,[H]C([H])([H])C([H])([H])[C@]12O[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])C([H])([H])[H],1.3694
train_7055,[H]C(=O)C1=NC([H])=C(C([H])([H])[H])N1C([H])([H])[H],6.8194
train_7056,[H]C#C[C@]1([H])N=C([H])OC([H])([H])[C@]1([H])O[H],2.771
train_7057,[H]OC([H])([H])C(OC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.3949
train_7058,[H]C([H])(C#N)[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],4.8145
train_7059,[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.4153
train_7060,[H]C(=O)OC1=NC(C([H])([H])[H])=NO1,2.2593
train_7061,[H]C(=O)N([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.5399
train_7062,[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.3447
train_7063,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C(=O)C([H])([H])[C@@]12C([H])([H])[H],1.7442
train_7064,[H]C1=C([H])N([H])C([H])=C(OC([H])([H])[H])C1=O,6.9521
train_7065,[H]OC([H])([H])C([H])([H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],1.3166
train_7066,[H]O[C@]12C([H])([H])[C@]3(O[H])[C@@]1([H])[N@@H+]1[C@@]2([H])[C@@]13[H],3.5078
train_7067,[H]OC([H])([H])[C@]1([H])O[C+]([H])[NH2+][C@]1([H])C([H])([H])C([H])([H])[H],0.2616
train_7068,[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.1355
train_7069,[H]C1([H])C([H])([H])C2(C1([H])[H])[C@]1([H])OC([H])([H])[C@]21C([H])([H])[H],1.779
train_7070,[H]C1=NN([H])N=C1N([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.5757
train_7071,[H]ONC1C([H])([H])OC12C([H])([H])OC2([H])[H],2.2098
train_7072,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.598
train_7073,[H]C1=C(C([H])([H])[H])N([H])C(=O)C([H])([H])OC1([H])[H],3.5913
train_7074,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])=O)C([H])([H])[C@@]12[H],4.389
train_7075,[H][N-][C+]([H])O[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],2.7449
train_7076,[H]O[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.9923
train_7077,[H]C1([H])C(=O)[C@]2([H])C([H])([H])O[C@]2([H])C1([H])[H],1.743
train_7078,[H]ON[C@@H]1C([H])([H])[C@@]([H])(O[H])[C@]12OC2([H])[H],2.3224
train_7079,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@]21[C@]1([H])N([H])C1([H])[H],0.8154
train_7080,[H]OC([H])([H])[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.5925
train_7081,[H]OC([H])([H])C([H])(C([H])([H])OC([H])([H])[H])C([H])([H])OC([H])([H])[H],3.8907
train_7082,[H]C1=C([H])[C@@]2([H])O[C@@]3([H])[C@]1(C([H])([H])[H])[C@]32C([H])([H])[H],1.7933
train_7083,[H]N1N=NC2=C1C([H])([H])C([H])([H])C([H])([H])C2([H])[H],4.6959
train_7084,[H][N-]C1O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])C1([H])[H],3.2324
train_7085,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]12C(=O)C([H])([H])C2([H])[H],3.4682
train_7086,[H]C([H])([H])C#CC([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H],0.6667
train_7087,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1(C#N)N([H])[H],2.8007
train_7088,[H]C1([H])[NH2+][C@H]2O[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],3.681
train_7089,[H]C1([H])O[C@@]2([H])O[C@]1([H])C(=O)[C@@]2([H])C([H])([H])[H],1.0755
train_7090,[H]O[C@@]12C(=C([H])C([H])([H])OC1([H])[H])C([H])([H])C2([H])[H],1.7576
train_7091,[H]C([H])(C#N)[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],4.3476
train_7092,[H]C1=C([H])[C@@]([H])(C#N)[N@H+](C([H])([H])C([H])([H])[H])C1([H])[H],4.4734
train_7093,[H]O[C@]([H])(C([H])([H])OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.8955
train_7094,[H]OC1=C(OC([H])=O)OC([H])=N1,3.4728
train_7095,[H]C(=O)C([H])([H])C1=NC([H])=C([H])C([H])=N1,4.226
train_7096,[H]OC([H])([H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])C1([H])[H],2.0104
train_7097,[H][N-]C(OC([H])([H])C([H])([H])[H])/C(=N/O[H])C([H])([H])[H],1.3745
train_7098,[H]C1([H])O[C@@]([H])(C2([H])C([H])([H])C2([H])[H])C(=O)C1([H])[H],1.6639
train_7099,[H]O[C@@]([H])(C([H])=O)[C@@]([H])(OC([H])([H])[H])C([H])=O,2.7891
train_7100,[H]C#C[C@]12[C@]3([H])N([H])[C@@]1([H])[C@@]2([H])OC3([H])[H],0.4288
train_7101,[H]C1=C([H])N(C(=O)N([H])[H])C([H])=C1N([H])[H],2.5025
train_7102,[H]C#C[C@]1([H])O[C+]([H])[NH2+][C@]1([H])C([H])([H])C([H])([H])[H],1.2974
train_7103,[H]C1=NC(C([H])([H])[H])=C(N([H])[H])N=C1F,3.1241
train_7104,[H]C1=NC2=C(C(=O)C([H])([H])C2([H])[H])N1[H],1.8053
train_7105,[H]C1=C([H])C(C([H])([H])[H])=C(F)C([H])=C1N([H])[H],2.1859
train_7106,[H]C#CC123OC14(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]34[H],1.9061
train_7107,[H]C([H])([H])[C@]1([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],1.8125
train_7108,[H]C([H])([H])[C@@]12C(=O)[C@@]3([H])[N@@H+]1C([H])([H])[C@@]3([H])C2([H])[H],3.2641
train_7109,[H]C1=C(C([H])([H])[H])C(N([H])[H])=C([H])N([H])C1=O,5.241
train_7110,[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],1.3457
train_7111,[H][N-]C1OC([H])([H])C([H])=C([H])C(C([H])([H])[H])=C1[H],3.4971
train_7112,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])N([H])C(=O)[C@@]12[H],3.7809
train_7113,[H]C#CC([H])([H])[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])[H])C1([H])[H],1.1783
train_7114,[H]C([H])(C#N)[C@]1([H])[N@H+]2C([H])([H])[C@@]([H])(C1([H])[H])C2([H])[H],5.4882
train_7115,[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2([H])N([H])[C@]12C#N,3.9724
train_7116,[H]C1=C(N([H])[H])[C@@]2(C([H])([H])[H])O[C@@]2([H])C1=O,5.9894
train_7117,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])=O)C1([H])[H],1.8504
train_7118,[H]OC([H])([H])[C@]1(O[H])[C@H]([NH2+]C([H])([H])[H])OC1([H])[H],1.5327
train_7119,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],0.3104
train_7120,[H]C(=O)C([H])([H])OC([H])([H])[C@]1([H])N([H])C1([H])[H],3.0799
train_7121,[H]C1([H])[N@H+]2[C@]1([H])[C@@]1([H])C([H])([H])[C@]3([H])O[C@@]1([H])[C@]23[H],1.6447
train_7122,[H]C(=O)C#CC1[NH2+]C([H])([H])C([H])([H])N1[H],3.22
train_7123,[H]C([H])([H])N1C(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C2([H])[H],3.7223
train_7124,[H][N-][C+]([H])OC([H])([H])C(=O)C([H])([H])C([H])=O,2.4114
train_7125,[H][N-][C@H]1[N@@H+]2C([H])([H])[C@]2([H])[C@]1(C#N)C([H])([H])[H],5.0749
train_7126,[H]C#CC([H])([H])[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.9744
train_7127,[H]O[C@@]1([C@]2([H])N([H])C2([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],2.9768
train_7128,[H]N1C([H])([H])[C@@]2(N([H])[C@]2([H])C([H])([H])[H])[C@]1([H])C#N,3.2803
train_7129,[H]OC([H])([H])[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],2.7218
train_7130,[H]N1[C@]2([H])C(=O)[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.9885
train_7131,[H]OC([H])([H])C1(C#CC([H])([H])[H])C([H])([H])OC1([H])[H],3.0098
train_7132,[H]C1=NN2N/C(C([H])([H])[H])=N\C2=[N+]1[H],4.325
train_7133,[H]C([H])([H])C(=O)[C@]12OC([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],2.4133
train_7134,[H]C1=NC2=C(N([H])C([H])=C2[H])N1C([H])([H])[H],5.279
train_7135,[H]C1=C([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1=O,3.3777
train_7136,[H]C1([H])O[C@@]12C(=O)[C@@]1([H])O[C@]12[H],2.4441
train_7137,[H]N1N=C(C2([H])C([H])([H])C2([H])[H])N([H])C1=O,3.5633
train_7138,[H]C1=NC(C#N)=C(N([H])[H])C([H])=C1[H],5.6998
train_7139,[H]C1([H])OC(=O)C(=O)C(=O)C1([H])[H],5.0645
train_7140,[H]N([H])C(=O)[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])[H])C1([H])[H],2.7006
train_7141,[H]N([H])C([H])([H])[C@@](C#N)(OC([H])([H])C([H])([H])[H])C([H])([H])[H],3.1347
train_7142,[H]C1([H])C(=O)O[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C1([H])[H],3.1466
train_7143,[H]C([H])([H])[C@]12[C@]3([H])[C@@]4([H])[C@]([H])(O[C@]41[H])[C@@]32[H],1.7497
train_7144,[H]C#C[C@@]12C([H])([H])[C@]1([H])OC([H])([H])[C@]2([H])C([H])([H])[H],1.0799
train_7145,[H]C1=NC([H])=C2O[C@@]([H])(C([H])([H])[H])C([H])([H])N12,5.0239
train_7146,[H]N1C(=O)[C@]2([H])C34([H])OC23(C1([H])[H])C4([H])[H],4.0785
train_7147,[H]C#CC1=NC(O[H])=C([H])C([H])=N1,1.2313
train_7148,[H]C([H])([H])[NH+](C([H])([H])[H])[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])C3([H])[H],2.0107
train_7149,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@]2([H])C([H])([H])C1([H])[H],2.3725
train_7150,[H]OC([H])([H])C1=NOC([H])=C1[H],2.6536
train_7151,[H]C1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]3([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],0.103
train_7152,[H]OC([H])([H])C1=C([H])C([H])=C(N([H])C([H])([H])[H])O1,2.8228
train_7153,[H]N([H])C1(C([H])([H])C#N)C([H])([H])OC1([H])[H],2.8782
train_7154,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])O1,0.769
train_7155,[H]OC([H])([H])C(=O)C1=C([H])N([H])N=C1[H],2.4443
train_7156,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.5095
train_7157,[H]/N=C(\C#N)N([H])[C@@]([H])(C#N)C([H])([H])[H],2.6291
train_7158,[H]O[C@@]([H])(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.1541
train_7159,[H]C1=C2C([H])([H])[C@]3([H])C([H])([H])[C@]3([H])[C@]2([H])OC1([H])[H],1.65
train_7160,[H]C(=O)C1=NC(C#N)=C([H])O1,2.0089
train_7161,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)[C@]21[H],3.2171
train_7162,[H]C1=C([H])OC(OC([H])([H])C#N)=N1,3.9249
train_7163,[H]C1([H])OC([H])([H])C234OC2([H])(C3([H])[H])[C@]14[H],1.3873
train_7164,[H]C1=C([H])[C@](OC([H])([H])[H])(C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],0.7046
train_7165,[H]O[C@@]12C([H])([H])[C@@]3([H])[N@@H+]4C([H])([H])[C@@]([H])([C@@]41[H])[C@]32[H],0.4792
train_7166,[H]C(=O)OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],4.2807
train_7167,[H]C1=N[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])O1,2.0009
train_7168,[H]C(=O)C([H])([H])[N@@H+]1[C@]2([H])[C@]3([H])O[C@]3([H])[C@]12[H],4.4277
train_7169,[H]OC1=C(N([H])C([H])([H])[H])N([H])C(C([H])([H])[H])=C1[H],0.9789
train_7170,[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C#N,4.2425
train_7171,[H]C1=C(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],0.3095
train_7172,[H][N-]C1O[C@]([H])(C([H])([H])[H])OC(=O)N1[H],1.647
train_7173,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])OC12C([H])([H])C2([H])[H],1.2562
train_7174,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])OC1([H])[H],1.0297
train_7175,[H]C([H])([H])[N@@H+]1[C@@]2([H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])[H],3.8384
train_7176,[H][N-]C1N([H])[C@]2([H])C([H])([H])O[C@@]1([H])OC2([H])[H],4.8746
train_7177,[H]C1=C([H])OC([C@]2([H])OC([H])([H])C2([H])[H])=N1,1.3213
train_7178,[H]O[C@@]1(C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],3.1686
train_7179,[H]C1=C(N(=O)=O)OC(C([H])([H])[H])=N1,3.8586
train_7180,[H]O[C@]1([H])C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[H],1.4031
train_7181,[H]OC([H])([H])C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],1.4188
train_7182,[H]C1=C2C([H])([H])O[C@@]2([H])[C@@]2([H])O[C@@]2([H])C1([H])[H],2.696
train_7183,[H]C([H])([H])C([H])([H])O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[H],0.8233
train_7184,[H]O[C@]1([H])[C@]2([H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@]12[H],2.4416
train_7185,[H]C(=O)[C@]1([H])OC([H])([H])OC([H])=NC1([H])[H],2.6117
train_7186,[H]O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],1.1569
train_7187,[H]C([H])([H])C1(C([H])([H])[H])N2C(=O)[C@@]([H])(C([H])([H])[H])[C@@]21[H],3.9172
train_7188,[H]C1([H])C(=O)[C@@]2([H])[C@@]3([H])[C@]1([H])[C@@]1([H])[C@]2([H])[C@@]31[H],3.1522
train_7189,[H]N1[C@@]([H])(C#N)[C@@]2(N([H])C([H])([H])[H])C([H])([H])[C@@]12[H],4.769
train_7190,[H]N1C([H])([H])[C@]12C([H])([H])C([H])([H])[C@]21N([H])C1([H])[H],1.7594
train_7191,[H]C(=O)[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]1([H])[C@@]23[H],3.5373
train_7192,[H]C1([H])O[C@]2([H])C([H])([H])C([H])([H])[C@]2(C#N)C1([H])[H],3.9339
train_7193,[H][N-]C1=C(O[H])C(N([H])[H])=NNO1,2.5332
train_7194,[H]C1=C(C([H])([H])[H])OC(N2C([H])([H])C2([H])[H])=N1,1.6609
train_7195,[H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[C@@]12[H],1.8034
train_7196,[H]OC([H])([H])[C@]1([H])C(=O)O[C@]1([H])C([H])([H])[H],3.7586
train_7197,[H]O[C@]([H])(C([H])([H])[H])[C@]1(C(=O)C([H])([H])[H])N([H])C1([H])[H],3.0792
train_7198,[H]O[C@]([H])(C(=O)OC([H])([H])[H])C1([H])C([H])([H])C1([H])[H],2.7688
train_7199,[H]C#C[C@]([H])(O[H])[C@@]1([H])C([H])([H])[C@@]1([H])C#C[H],1.6413
train_7200,[H]N([H])C1=NN([H])C(C([H])([H])[H])=C1C#N,4.2767
train_7201,[H]O[C@@]12C([H])([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]1([H])C2([H])[H],0.8837
train_7202,[H]C#CC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],1.4352
train_7203,[H]C1([H])OC([H])([H])C2(C([H])([H])OC1([H])[H])C([H])([H])C2([H])[H],0.8669
train_7204,[H]OC([H])([H])[C@]12O[C@]([H])(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],2.2958
train_7205,[H]OC1=C([H])N=C([H])N=C1N([H])[H],3.4242
train_7206,[H]C1=C([H])C([H])([H])C([H])(C#N)C([H])([H])C([H])=C1[H],3.995
train_7207,[H][N-]C1N([H])[C@@]([H])(C([H])=O)[C@]12OC2([H])[H],2.6684
train_7208,[H][N-]C1=C(N([H])[H])NOC([H])=C1F,0.5821
train_7209,[H]C(=O)C([H])([H])N([H])C([H])([H])C(=O)N([H])[H],5.6204
train_7210,[H]OC([H])([H])[C@]1([H])C(=O)N([H])C([H])([H])C([H])([H])N1[H],4.2135
train_7211,[H]C1([H])C(=O)[C@]2([H])C([H])([H])OC([H])([H])[C@]2([H])C1([H])[H],3.0408
train_7212,[H]C1=NOC2=C1C(N([H])[H])=NO2,4.5626
train_7213,[H]O[C@@]1(C([H])([H])[H])C([H])([H])N(C([H])=O)C([H])([H])C1([H])[H],4.9595
train_7214,[H]O[C@]1(C([H])=O)[C@]2([H])N([H])C([H])([H])[C@]12O[H],2.9303
train_7215,[H]C1=C([H])[C@@]2([H])[NH2+][C+]([H])O[C@@]2([H])C1=O,2.2428
train_7216,[H]C1=C([H])[C@]2(C#N)C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],4.4602
train_7217,[H]C([H])([H])[C@]12OC([H])([H])[C@](C([H])([H])[H])(OC1([H])[H])C2([H])[H],1.4024
train_7218,[H]C1=NC(C([H])([H])[H])=C(C#N)N1C([H])([H])[H],3.5282
train_7219,[H]C1([H])OC2(C1([H])[H])C([H])([H])C1(C([H])([H])C1([H])[H])C2([H])[H],1.5346
train_7220,[H]C([H])([H])OC([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H],1.5831
train_7221,[H]C1=C([H])[C@]2([H])OC([H])([H])[C@@]([H])(O2)C1([H])[H],1.8724
train_7222,[H][N-]C1OC([H])([H])[C@@]1(O[H])C([H])([H])C([H])=O,3.7041
train_7223,[H]O[C@@]1([H])[C@@]2([H])[N@@H+](C([H])([H])C([H])([H])[H])[C@]1(C([H])([H])[H])C2([H])[H],1.9211
train_7224,[H]O[C@@]1([H])[C@@H](C([H])([H])[H])[C@H]2C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],2.3211
train_7225,[H]C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],4.2585
train_7226,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])O[C@]2([H])C([H])([H])[H],1.6495
train_7227,[H]O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],1.0913
train_7228,[H]OC([H])([H])C1=C([H])C([H])=C([H])N=C1N([H])[H],0.8317
train_7229,[H]C1([H])C([H])([H])[C@]23OC([H])([H])[C@@]2([H])[C@@]1([H])C3=O,3.6325
train_7230,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],1.2681
train_7231,[H]C1([H])O[C@]2([H])C([H])([H])[C@@]3(OC([H])([H])[C@]13[H])C2([H])[H],0.8784
train_7232,[H]C(=O)N1[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],3.6388
train_7233,[H]OC1=C(N([H])[H])C(C([H])([H])C([H])([H])[H])=NN1[H],2.032
train_7234,[H]C#C[C@@]1(C([H])([H])O[H])C(=O)C([H])([H])N1[H],2.6592
train_7235,[H]C1=C([H])[C@@]2([H])O[C@]1([H])C2=O,2.2243
train_7236,[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C1([H])[H],1.6322
train_7237,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1(C([H])=O)OC1([H])[H],1.6119
train_7238,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[N@@H+](C2([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],2.4681
train_7239,[H]N1[C@H]2[NH2+]C([H])([H])[C@]3([H])[C@@]2(C#N)[C@]13[H],2.855
train_7240,[H]C(=O)C1=C(N([H])C([H])([H])[H])N=C([H])O1,4.3918
train_7241,[H]C#C[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C#N,4.8285
train_7242,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],0.1341
train_7243,[H]C#C[C@]1([H])[C@]2([H])OC([H])([H])O[C@@]21[H],0.9236
train_7244,[H][N-]C1O[C@@]2([H])[C@@]([H])(C([H])([H])[H])N([H])[C@@]12C([H])([H])[H],3.377
train_7245,[H]C([H])([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C([H])([H])[H],1.242
train_7246,[H]O[C@]12C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]32[H],1.2074
train_7247,[H]OC([H])([H])C1=C(C([H])([H])[H])N=C([H])N1C([H])([H])[H],1.9787
train_7248,[H]C([H])([H])C#C[C@@]12[N@@H+](C1([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],1.5028
train_7249,[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC([H])([H])[C@@]1([H])C([H])([H])[H],1.6944
train_7250,[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],2.3171
train_7251,[H][N-]C1=C(F)[CH+](C([H])([H])[H])ON=N1,2.4237
train_7252,[H][N-]C1ON=C(N([H])[H])N=C1O[H],3.618
train_7253,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])=C([H])[C@]1(O[H])C([H])([H])[H],2.3369
train_7254,[H]C1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])C2(O1)C([H])([H])C2([H])[H],1.6717
train_7255,[H]C1([H])O[C@@]1([H])[C@]1([H])C(=O)N2C([H])([H])[C@@]21[H],3.6768
train_7256,[H]C(=O)[C@]12C([H])([H])[C@]3([H])[C@]4([H])[C@@]1([H])[C@@]2([H])[C@@]43[H],3.0271
train_7257,[H]C#C[C@@]1([H])OC([H])([H])C2(O1)C([H])([H])C2([H])[H],1.4805
train_7258,[H]N([H])[C@@]1([H])[C@@]2([H])OC(=O)[C@]21N([H])[H],3.2076
train_7259,[H]O[C@]1([H])[C@@]2([H])[C@]3([H])[C@@]2([H])[C@]2([H])[C@@]1([H])[C@]32[H],1.7019
train_7260,[H]C1([H])OC([H])([H])C12O[C@]2([H])C1([H])C([H])([H])C1([H])[H],1.9547
train_7261,[H]C([H])([H])OC([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],0.9561
train_7262,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])C(=O)C([H])=O,1.5595
train_7263,[H]C(=O)N([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],3.6774
train_7264,[H]C1=C([H])[C@@]([H])(C2([H])C([H])([H])OC2([H])[H])OC1([H])[H],3.0601
train_7265,[H]N(/C(=N/C([H])([H])C#N)OC([H])([H])[H])C([H])([H])[H],4.3917
train_7266,[H]N([H])C1=NC(C([H])([H])OC([H])([H])[H])=NN1[H],4.2351
train_7267,[H]C([H])([H])C([H])(C(=O)[C@@]1([H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H],1.7665
train_7268,[H]C(=O)[C@]1([H])[N@H+]2[C@]1([H])C(=O)[C@@]2([H])C([H])([H])[H],3.2347
train_7269,[H]OC([H])([H])[C@@]1([H])N([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@@]1([H])O[H],3.0099
train_7270,[H]C([H])([H])[C@@]1([H])C([H])([H])C(=O)[C@]12C([H])([H])[C@]2([H])C([H])([H])[H],3.0173
train_7271,[H]C#C[C@@]1(O[H])C(=O)N([H])C([H])=C1[H],2.9485
train_7272,[H]C1=NOC(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])=N1,3.5768
train_7273,[H]C#CC([H])([H])[C@@]1([H])OC([H])([H])[C@@]1([H])C#N,2.7614
train_7274,[H]N1C(=O)C([H])([H])[C@@]2([H])[N@H+]3C([H])([H])[C@@]12C3([H])[H],2.393
train_7275,[H]OC([H])([H])[C@]1([H])C([H])=C([H])C(=O)OC1([H])[H],5.8069
train_7276,[H]C([H])([H])C([H])([H])[C@]12OC([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H],1.4847
train_7277,[H]C1=C(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])ON=N1,4.161
train_7278,[H]C#CC([H])([H])C([H])([H])C1=NOC([H])=N1,1.1946
train_7279,[H]C(=O)[C@]1([H])C([H])([H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21C([H])([H])[H],2.0632
train_7280,[H]C#CC1=C([H])C(=O)C([H])([H])C1([H])[H],3.6356
train_7281,[H]C([H])([H])[C@@]1([H])O[C@@]12C([H])([H])[C@@]1([H])C([H])([H])[C@]12[H],1.6575
train_7282,[H]C1=NN([H])C2=C1N([H])C(=O)C2([H])[H],1.5352
train_7283,[H][N-]C1OC([H])([H])C([H])([H])[C@]1(C([H])=O)C([H])([H])[H],3.077
train_7284,[H]C#CC1=C([H])[C@]2([H])[N@H+]3[C@@]([H])(C2([H])[H])[C@@]13[H],1.6122
train_7285,[H]C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],3.3876
train_7286,[H]C(=O)[C@@]1([H])[N@@H+]2C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],2.7055
train_7287,[H]C#CC(=O)C(=O)O[C+]([H])[N-][H],3.1777
train_7288,[H]O[C@](C#N)(C([H])=O)C([H])([H])C#N,5.2764
train_7289,[H]C(=O)O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],3.5891
train_7290,[H]C#C[C@]1([H])[C@@]2([H])[NH2+][C+]([H])O[C@]1([H])C2([H])[H],1.5355
train_7291,[H]OC([H])([H])C([H])([H])OC([H])([H])C(=O)C([H])=O,2.1002
train_7292,[H]OC1(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],2.3884
train_7293,[H]C1=C(C([H])([H])[H])[C@@]2([H])O[C@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],1.7108
train_7294,[H]C1=C([H])N([H])C(N2C([H])([H])C([H])([H])C2([H])[H])=N1,3.4788
train_7295,[H]OC([H])([H])C1(C([H])([H])C([H])=O)C([H])([H])C([H])([H])C1([H])[H],3.1168
train_7296,[H]C#CC([H])([H])N(C(=O)N([H])[H])C([H])([H])C([H])([H])[H],3.7856
train_7297,[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],4.0044
train_7298,[H]C1([H])C([H])([H])[C@@]2([H])[C@]3([H])[C@@]4([H])[C@@]([H])([C@]3([H])C1([H])[H])[C@@]24[H],0.1153
train_7299,[H][N-]C1=NC([H])=C(O[H])C(N([H])[H])O1,5.1638
train_7300,[H]C(=O)N1C([H])([H])C([H])([H])[NH+](C([H])([H])[H])C([H])([H])C1([H])[H],3.8057
train_7301,[H]C1=NOC(N2C([H])([H])[C@]2([H])C([H])([H])[H])=C1[H],3.6736
train_7302,[H][C-]1[C@@H]2C([H])([H])C(=O)[C@]3([H])[N@H+](C1([H])[H])[C@]23[H],2.4241
train_7303,[H]C([H])([H])C1=C(C([H])(C([H])([H])[H])C([H])([H])[H])ON=N1,4.1415
train_7304,[H]C1([H])C([H])([H])C12[C@]1([H])C([H])([H])[C@@]2([H])O[C@]1([H])C([H])([H])[H],1.5306
train_7305,[H]N([H])C(=O)[C@]1([H])N([H])C([H])([H])[C@]1([H])OC([H])([H])[H],2.8718
train_7306,[H]O[C@]12[C@]3([H])[C@]4([H])[C@@]1(O[H])[C@]4(C([H])([H])[H])[C@@]32[H],0.2479
train_7307,[H]C1=C([H])N(C([H])([H])C([H])([H])[H])N=C1N([H])C([H])([H])[H],1.2663
train_7308,[H]N1N=C2OC([H])([H])[C@]([H])(C([H])([H])[H])C2=N1,2.0988
train_7309,[H]C1=C([H])[C@@]2(C(=O)OC2([H])[H])C([H])([H])C1([H])[H],4.2482
train_7310,[H]C1([H])[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])OC([H])([H])[C@@]3([H])[C@@]12[H],1.7225
train_7311,[H]C#CC1=C([H])N=NC([H])=N1,3.0543
train_7312,[H]N1C([H])([H])[C@]1([H])C1=NC([H])([H])C([H])([H])C([H])([H])O1,2.0918
train_7313,[H]N1C(=O)[C@]2([H])C([H])([H])[C@]2(C#N)C1([H])[H],3.1855
train_7314,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])N(C([H])=O)[C@@]21[H],3.8022
train_7315,[H][N-]C1O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],2.9065
train_7316,[H][N-]C1OC([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],3.3619
train_7317,[H]OC([H])([H])C(=O)[C@]([H])([NH+](C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],3.1871
train_7318,[H]C(=O)[C@]1([H])N2C(=O)C([H])([H])[C@]2([H])C1([H])[H],3.8411
train_7319,[H]C#CC([H])([H])N1N=C([H])C(O[H])=N1,1.3214
train_7320,[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])N([H])C1([H])[H],5.8369
train_7321,[H]C#CC1=NN([H])C(C([H])([H])[H])=N1,3.3676
train_7322,[H]C1=NC([H])=C(N([H])C([H])([H])C([H])([H])C([H])([H])[H])O1,3.2711
train_7323,[H]N1C([H])([H])[C@@]2([H])[N@H+](C([H])([H])[H])C([H])([H])[C@@]12C#N,3.0208
train_7324,[H]N1[C@]2([H])C([H])([H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]12[H],2.2772
train_7325,[H]C(=O)C(C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],3.6045
train_7326,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.0504
train_7327,[H]C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.9373
train_7328,[H][N-]C1O[C@@]2(C([H])([H])[C@]2([H])C([H])([H])[H])[C@]1([H])N([H])[H],1.5544
train_7329,[H]C#CC([H])([H])C([H])([H])N([H])[C@@]([H])(C#N)C([H])([H])[H],3.8194
train_7330,[H]C([H])([H])OC(=O)[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H],2.0652
train_7331,[H]C#CC([H])([H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.0096
train_7332,[H]N1C(=O)C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],2.8595
train_7333,[H]O[C@]1([H])[C@]2([H])OC([H])([H])C([H])([H])C([H])([H])O[C@@]21[H],3.3951
train_7334,[H]C1([H])O[C@@]2(C1([H])[H])[C@@]1([H])[N@@H+]3[C@]([H])(C1([H])[H])[C@@]32[H],3.2252
train_7335,[H][N-]C1=C([H])[C@@H]2C([H])([H])O[C@]2([H])C([H])([H])O1,1.8905
train_7336,[H]N([H])C([H])([H])C1=NON=C1C#N,4.2722
train_7337,[H]C(=O)C([H])([H])[C@]12[N@@H+]3C([H])([H])[C@@]1([H])[C@]3([H])C2([H])[H],3.2987
train_7338,[H]O[C@@]1([H])[C@@]([H])(C#N)[C@@]1([H])N([H])[H],3.0844
train_7339,[H]OC([H])([H])[C@](C#N)(N([H])[H])[C@]([H])(O[H])C([H])([H])[H],3.9635
train_7340,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],1.4061
train_7341,[H]C([H])([H])[N@H+]1C([H])([H])C12C13([H])OC21([H])C3([H])[H],1.6252
train_7342,[H]N1[C@@]2(C#N)C(=O)C([H])([H])[C@@]12[H],4.7917
train_7343,[H]C1([H])O[C@]2([H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.7376
train_7344,[H]N1[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],3.7087
train_7345,[H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12[H],3.4629
train_7346,[H]OC1=C([H])OC(OC([H])=O)=N1,2.6504
train_7347,[H]C1=C(C([H])([H])[H])C(N([H])[H])=C(C([H])([H])[H])N1[H],1.2159
train_7348,[H]C1([H])C(=O)C([H])([H])[C@@]2([H])C(=O)O[C@@]12[H],4.3608
train_7349,[H]O[C@@]1([H])C([H])([H])O[C@]12C(=O)N([H])C2([H])[H],3.651
train_7350,[H]C([H])([H])[C@]12OC([H])([H])[C@](C([H])([H])[H])(O1)C([H])([H])C2([H])[H],1.4971
train_7351,[H]O[C@]12C([H])([H])[C@]([H])([C@]1([H])C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.1881
train_7352,[H]C#C[C@]1([H])OC([N-][H])[N@@H+]2C([H])([H])[C@@]21[H],3.9031
train_7353,[H]N(C1=C(C([H])([H])N([H])[H])N=NO1)C([H])([H])[H],4.5725
train_7354,[H]C(=O)OC([H])([H])C([H])([H])C(=O)C#N,1.3299
train_7355,[H]C1=C2C([H])([H])C([H])([H])O[C@]2([H])C([H])([H])OC1([H])[H],2.2668
train_7356,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]21[H],1.4316
train_7357,[H][N-]C1OC([H])([H])[C@]([H])(O[H])C12C([H])([H])C2([H])[H],3.8945
train_7358,[H]C#CC([H])([H])[C@]([H])(C([H])=O)C1([H])C([H])([H])C1([H])[H],2.7752
train_7359,[H][N-]C1[N@H+]2[C@@H]([NH2+]C1([H])[H])C([H])([H])C2([H])[H],1.6641
train_7360,[H]N1C(=O)[C@@]2(C1([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H],3.2295
train_7361,[H]C1=C(C([H])([H])OC([H])([H])[H])ON=N1,4.6257
train_7362,[H]C([H])([H])[C@@]1([H])C([H])([H])O[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.4229
train_7363,[H]O[C@@]1([H])[C@@]([H])(C([H])=O)[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],2.1941
train_7364,[H]OC([H])([H])[C@@]([H])(C1=C([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],1.3425
train_7365,[H]C#CC1=C(N([H])C([H])([H])[H])N([H])N=C1[H],3.9587
train_7366,[H]C1([H])O[C@]2([H])[C@]3([H])[C@@]1([H])[C@@]2([H])[C@]1([H])O[C@]31[H],2.7147
train_7367,[H]C#CC1=C(C([H])=O)C([H])=C([H])O1,2.6488
train_7368,[H]N1C(C#N)=NC([H])([H])C1[NH2+]C([H])([H])[H],2.952
train_7369,[H]C([H])([H])C(=O)C([H])([H])OC1([H])C([H])([H])C1([H])[H],1.7756
train_7370,[H]C([H])([H])C#C[C@]1([H])C(=O)C([H])([H])[C@]1([H])C([H])([H])[H],2.6384
train_7371,[H][N-][C@@H]1OC(=O)C([H])([H])C([H])([H])OC1([H])[H],2.0303
train_7372,[H][N-][C@H]1O[C@@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H],2.7403
train_7373,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]1([H])OC1([H])C([H])([H])C1([H])[H],1.4205
train_7374,[H]O[C@]1([H])C([H])([H])[C@]2([H])N(C(=O)N([H])[H])[C@@]21[H],3.5534
train_7375,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]12OC([H])([H])C2([H])[H],0.6697
train_7376,[H]C([H])([H])C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]12C([H])([H])[H],2.8612
train_7377,[H]C1([H])O[C@](C([H])([H])[H])([C@]2([H])OC2([H])[H])C1([H])[H],2.4049
train_7378,[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],2.5391
train_7379,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H],2.7621
train_7380,[H]OC([H])([H])C1=NC(N([H])C([H])([H])[H])=C([H])N1[H],1.7306
train_7381,[H]C1=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.2867
train_7382,[H]C1([H])[C@]2([H])[C@]3([H])O[C@@]1([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])[H],1.4368
train_7383,[H]OC1=C(C([H])([H])O[H])N([H])C(N([H])[H])=C1[H],3.3743
train_7384,[H]C#C[C@]1([H])O[C@@]([H])(C#N)C1=O,3.8517
train_7385,[H]C([H])([H])[NH2+]C1O[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],2.6626
train_7386,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@@]3([H])[C@@]12O[H],2.4384
train_7387,[H]O[C@@]12C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])C2([H])[H],1.1656
train_7388,[H]C1=NC(F)=C([H])C([H])=C1OC([H])([H])[H],3.0631
train_7389,[H]C1=C(C([H])([H])[H])N2C(=O)C([H])([H])[C@]2([H])C1([H])[H],2.9925
train_7390,[H]N([H])[C@@]12C([H])([H])OC(=O)[C@]1([H])OC2([H])[H],5.8412
train_7391,[H]C([H])([H])C([H])([H])C([H])([H])C123OC1([H])(C2([H])[H])C3([H])[H],1.6915
train_7392,[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],3.236
train_7393,[H]C#C[C@]([H])(C([H])([H])OC([H])([H])[H])[C@]1([H])N([H])C1([H])[H],1.0654
train_7394,[H]C1=NOC2=C1N([H])C([H])([H])C([H])([H])O2,5.0235
train_7395,[H]C#C[C@]12N([H])[C@@]1([H])[C@@]1([H])N([H])[C@]12[H],2.6145
train_7396,[H][N-]C1=[N+]([H])C(=O)N([H])C([H])=C1[H],2.387
train_7397,[H]C1([H])OC([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])O1,1.7427
train_7398,[H]C#C[C@]12OC([H])([H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],0.5299
train_7399,[H]OC([H])([H])C(=O)N([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],4.8579
train_7400,[H]C1([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])O1,1.8235
train_7401,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@@]21[H],0.1432
train_7402,[H]C(=O)[C@@]1([H])C([H])([H])O[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.7611
train_7403,[H]C1=C([H])[C@]([H])(OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],1.0291
train_7404,[H]C(=O)N1C(N([H])[H])=C([H])C([H])=C1N([H])[H],2.6306
train_7405,[H]C1=C([H])[C@@]2([H])O[C@@]2(C#CC([H])([H])[H])C1([H])[H],1.9992
train_7406,[H]O[C@@]12C([H])([H])[C@]1([H])[N@@H+]1C([H])([H])[C@@]12C([H])([H])[H],2.5652
train_7407,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])N(C([H])=O)C([H])=O,7.0821
train_7408,[H]C([H])([H])C([H])([H])[C@]1(C([H])([H])C#N)OC([H])([H])C1([H])[H],5.1993
train_7409,[H]C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.9744
train_7410,[H]C#CC([H])([H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[H],3.8763
train_7411,[H]C([H])(C(=O)[O-])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[N+]([H])([H])[H],16.6082
train_7412,[H]C(=O)C([H])([H])C([H])([H])[NH2+]C1OC([H])([H])C1([H])[H],5.1075
train_7413,[H]C1=C([H])[N+]([H])=C2/N=C(/C([H])([H])[H])[C+]([H])N12,3.1433
train_7414,[H]N([H])C(=O)[C@]1([H])OC([NH2+]C([H])([H])[H])C1([H])[H],2.3017
train_7415,[H]OC([H])([H])C([H])([H])C1=NN([H])C([H])=C1N([H])[H],1.6882
train_7416,[H]O[C@]1([H])C([H])([H])[C@@]2(OC([H])([H])C2=O)C1([H])[H],2.1547
train_7417,[H]OC([H])([H])[C@@]1([H])C([H])([H])N([H])C(=O)[C@@]1([H])O[H],2.7768
train_7418,[H]C1=C([H])[C@@]2([H])O[C@]1([H])[C@]2(C#N)C([H])([H])[H],2.1671
train_7419,[H][N-]C1O[C@@]2([H])C([H])([H])[C@@]2([H])C12C([H])([H])C2([H])[H],2.8235
train_7420,[H]C(=O)[C@@]1([H])[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.4243
train_7421,[H]C(=O)C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.9462
train_7422,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C1([H])C([H])([H])C1([H])[H],1.3926
train_7423,[H]C#C[C@]12C([H])([H])N3C(=O)[C@@]1([H])[C@@]32[H],3.8144
train_7424,[H]O[C@@]1(C([H])([H])[H])C([H])=C([H])[C@@]2([H])[N@@H+](C1([H])[H])C2([H])[H],1.3515
train_7425,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]12C([H])([H])C([H])([H])[H],1.6981
train_7426,[H]C1=NC([H])([H])C([H])([H])[C@]([H])(C([H])([H])OC([H])([H])[H])O1,2.6152
train_7427,[H]OC([H])([H])[C@]1([H])O[C@@]([H])(C#N)OC1([H])[H],2.7929
train_7428,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]1([H])[C@@]23[H],0.3845
train_7429,[H]O[C@]1([H])C([H])([H])O[C@@]12C([H])([H])[C@]2([H])OC([H])([H])[H],3.2193
train_7430,[H]C([H])([H])[C@@]1([H])OC(=O)[C@@]1(C#N)C([H])([H])[H],4.9769
train_7431,[H]C(=O)C1=C([H])[C@]2([H])[N@H+](C([H])([H])C1([H])[H])C2([H])[H],2.8175
train_7432,[H]N1/N=C2/N=NO/C2=C/1C([H])([H])[H],5.2762
train_7433,[H]C#CC1=NC([H])([H])[C@@]([H])(O[H])C([H])([H])O1,2.4499
train_7434,[H]C#CC([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1([H])N([H])C1([H])[H],1.7069
train_7435,[H]O[C@]12C([H])([H])C(C([H])([H])[H])=C(C([H])([H])[H])[C@@]1([H])C2([H])[H],1.5084
train_7436,[H]ON[C@@H]1C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@@]12[H],1.1357
train_7437,[H]C([H])([H])C#C[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],0.2499
train_7438,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])O[C@@]1([H])C([H])=O,4.3967
train_7439,[H]OC([H])([H])C1(C([H])([H])O[H])N([H])[C@]1([H])C([H])([H])O[H],3.2717
train_7440,[H]C([H])([H])C(=O)C1(C#N)C([H])([H])C1([H])[H],1.5905
train_7441,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],2.4882
train_7442,[H]OC([H])([H])[C@@]12C([H])([H])[C@]([H])(O[H])[C@]1([H])[C@]2([H])C([H])([H])[H],0.8948
train_7443,[H]C([H])([H])C([H])([H])N1C(=O)C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],3.4302
train_7444,[H]C1([H])O[C@]2([H])[C@]3([H])OC([H])([H])[C@@]1([H])C([H])([H])[C@]23[H],2.2407
train_7445,[H]C1=C([H])N([H])C2=C1OC([H])([H])C([H])([H])N2[H],2.5987
train_7446,[H]C#C/C(=N\O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],0.8164
train_7447,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]21C([H])=O,4.4219
train_7448,[H]O[C@@]([H])(C#N)C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],4.0383
train_7449,[H]OC([H])([H])[C@@]12O[C@]1([H])[C@]1(N([H])C1([H])[H])C2([H])[H],1.9921
train_7450,[H][N-]C1=C([H])NC([H])=C([H])C([H])=C1O[H],2.9499
train_7451,[H][N-]C1=C(N([H])[H])[CH+](C([H])([H])[H])N=NO1,4.4706
train_7452,[H][N-]C(OC([H])([H])C([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],2.5024
train_7453,[H]O[C@@]12[C@@]3([H])O[C@]1([H])C([H])([H])[C@]32C#N,4.5275
train_7454,[H]N1C([H])([H])C(=O)[C@@]1([H])C(=O)OC([H])([H])[H],2.4768
train_7455,[H]C1([H])C(=O)[C@]([H])([NH+]2C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],2.7091
train_7456,[H]C([H])([H])C([H])(OC([H])([H])[C@]([H])(C#N)C([H])([H])[H])C([H])([H])[H],4.0369
train_7457,[H]N([H])C1=C(N([H])[H])N([H])N=C1N([H])C([H])([H])[H],2.3417
train_7458,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])C1([H])[H],1.6132
train_7459,[H]C1=C([H])[C@]2(N([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.7758
train_7460,[H]C1=NC(=O)N(C([H])([H])[H])C(C([H])([H])[H])=N1,5.145
train_7461,[H]C1=C([H])N([H])C2=C1N([H])C([H])([H])C2([H])[H],1.9035
train_7462,[H]C1([H])[C@]2([H])OC(=O)[C@@]1(C#N)C2([H])[H],5.7081
train_7463,[H]C1([H])OC([H])([H])[C@]2(C([H])([H])[H])O[C@@]1([H])C2([H])[H],1.2981
train_7464,[H]N1[C@@]2(C#N)C([H])([H])O[C@@]2([H])[C@@]1([H])C([H])([H])[H],2.4792
train_7465,[H]C1=NOC(C([H])([H])[H])=C1C(=O)C([H])([H])[H],1.1568
train_7466,[H]C(=O)[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],2.9803
train_7467,[H]OC([H])([H])C1=NN([H])C([H])=C1N([H])[H],2.9391
train_7468,[H]C#C[C@]1([H])C([H])=C([H])C(=O)OC1([H])[H],4.3297
train_7469,[H]O[C@]1([H])C(=O)[C@]2([H])N([H])[C@]2([H])[C@]1([H])O[H],3.5841
train_7470,[H]C([H])([H])C(=O)C#CC#N,3.6118
train_7471,[H]O[C@@]12[C@@]3([H])[N@H+]4[C@]1(C([H])=O)[C@@]4([H])[C@]32[H],4.5184
train_7472,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)N([H])C1([H])[H],2.496
train_7473,[H]O[C@@]12[C@@]3([H])O[C@]1([H])C([H])([H])C(=O)[C@]32[H],3.9351
train_7474,[H]C(=O)C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]21[H],2.7159
train_7475,[H]C1([H])C([H])([H])[C@@]2([H])C(=O)C(=O)O[C@@]12[H],5.4643
train_7476,[H]OC([H])([H])C([H])([H])N(C(=O)N([H])C([H])([H])[H])C([H])([H])[H],2.5213
train_7477,[H][C@@]12O[C@@]3([H])[C@]1([H])[C@@]1(C#N)[C@]2([H])[C@@]31[H],2.854
train_7478,[H]C(=O)C1=NC([H])=C([H])C([H])=C1F,4.2773
train_7479,[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],3.4426
train_7480,[H]C#C[C@]([H])(O[H])[C@]1(C#C[H])N([H])C1([H])[H],0.2282
train_7481,[H]C#CC#CC1=NON=C1[H],3.618
train_7482,[H]OC([H])([H])[C@@]([H])(C#N)C([H])([H])[NH+](C([H])([H])[H])C([H])([H])[H],3.3762
train_7483,[H]C1=C(C([H])([H])[H])C(=O)OC([H])([H])[C@]1([H])C([H])([H])[H],4.5658
train_7484,[H]C(=O)C#CC1([H])C([H])([H])C(=O)C1([H])[H],1.3056
train_7485,[H]O[C@]12C([H])([H])[N@@H+]3[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32[H],1.4454
train_7486,[H]OC(=O)[C@]([H])(/N=C(\N([H])[H])C([H])([H])[H])C([H])([H])[H],7.2145
train_7487,[H]O[C@@]1([H])[C@]2([H])[C@@]([H])([C@]3([H])O[C@@]32[H])[C@@]1([H])C([H])([H])[H],2.7718
train_7488,[H]OC([H])([H])[C@]1([H])OC([NH2+]C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.0085
train_7489,[H]C1=C([H])[C@]2([H])C34([H])OC23([H])[C@@]4(C([H])([H])[H])C1([H])[H],1.9273
train_7490,[H]O[C@]12C([H])([H])[C@@]([H])(O[H])[C@@]1(O[H])[C@@]2([H])C([H])([H])[H],1.07
train_7491,[H]N1C([H])([H])[C@]12[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],1.9101
train_7492,[H]C1=NC(=O)ON=C1C([H])([H])C([H])([H])[H],5.8646
train_7493,[H]C(=O)[C@]1([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])N([H])[C@@]31[H],3.4683
train_7494,[H]O[C@@]12[C@@]3([H])[C@]1([H])[C@]1([H])C(=O)[C@@]3([H])[C@@]12[H],3.1643
train_7495,[H]C1=C(N([H])[H])C(C#N)=NN1C([H])([H])[H],6.5288
train_7496,[H]C1=C(OC([H])([H])[H])N=NN1C([H])([H])[H],2.9269
train_7497,[H]C1=C([H])[C@]2(C#CC([H])([H])[H])[N@H+](C1([H])[H])C2([H])[H],1.2086
train_7498,[H]C(=O)C#C[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])[H],1.8086
train_7499,[H]O[C@@]1([H])[C@@]2([H])O[C@@]([H])(C([H])=O)[C@@]12O[H],3.1649
train_7500,[H]N1[C@@]2([H])[C@]3([H])O[C@@]2(C#CC([H])([H])[H])[C@]13[H],0.811
train_7501,[H]O[C@@]1([H])C([H])([H])OC([H])([H])[C@@]1(C#N)O[H],3.5695
train_7502,[H]C(=O)C([H])([H])[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.7871
train_7503,[H]C(=O)[C@@]12OC([H])([H])[C@@]3([H])N([H])[C@]1([H])[C@]32[H],3.3409
train_7504,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])[H],1.7664
train_7505,[H]O[C@@]1([H])C([H])([H])[C@@]23C([H])([H])C([H])([H])[C@]2([H])O[C@@]13[H],2.8021
train_7506,[H]C(=O)C([H])([H])O[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],2.7462
train_7507,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]12[H],0.2527
train_7508,[H]O/N=C(\C([H])([H])[H])[C@@]1(C([H])([H])C([H])([H])[H])OC1([H])[H],1.3568
train_7509,[H]C1([H])[C@]2([H])O[C@]2(C#N)[C@]2([H])C([H])([H])[C@]12[H],4.4496
train_7510,[H]N1N=NC(OC([H])([H])C#N)=N1,4.0308
train_7511,[H]C#CC([H])([H])C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.0328
train_7512,[H]N1C([H])([H])C([H])([H])[C@@]1(C#N)C1([H])C([H])([H])C1([H])[H],3.0758
train_7513,[H]C(=O)C([H])([H])[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],3.3151
train_7514,[H]C1=NC([H])=C([H])C(C([H])([H])C([H])([H])[H])=N1,2.3519
train_7515,[H]C(=O)C1=C([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],3.6453
train_7516,[H]C([H])([H])O[C@]1([H])[C@@]2([H])[N@H+](C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H],0.7861
train_7517,[H]C#CC1(C#CC([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.8059
train_7518,[H]C1=C([H])N([H])C(C2([H])C([H])([H])C2([H])[H])=N1,3.2875
train_7519,[H]C([H])([H])O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.0867
train_7520,[H][N-]C1N([H])C([H])([H])C1(C#N)C#N,6.6401
train_7521,[H]C1([H])[N@@H+]2[C@@]1([H])C([H])([H])[C@]2(C#N)C([H])([H])[H],4.8393
train_7522,[H]C#CC([H])([H])[C@@]1(C(=O)C([H])([H])[H])N([H])C1([H])[H],2.0886
train_7523,[H]N1[C@]2([H])C(=O)C([H])([H])[C@@]1([H])C([H])([H])OC2([H])[H],2.7563
train_7524,[H]N1[C@@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]12C([H])([H])[H],1.6877
train_7525,[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])[N@H+](C2([H])[H])[C@]1([H])C([H])([H])[H],2.5697
train_7526,[H]C([H])([H])[C@@]12O[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@]1([H])C2([H])[H],1.2475
train_7527,[H]C(=O)N([H])/C([H])=N/[C@@]([H])(C#N)C([H])([H])[H],5.2978
train_7528,[H]C(=O)C([H])([H])C([H])([H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],3.9676
train_7529,[H]C1=C([H])OC(C(=O)OC([H])([H])[H])=N1,1.1735
train_7530,[H]C(=O)[C@]1([H])OC([NH2+]C([H])([H])[H])C([H])([H])C1([H])[H],3.7451
train_7531,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])OC([H])([H])[C@@]1([H])C([H])=O,3.082
train_7532,[H]C(=O)[C@@]1(C([H])([H])[H])[C@@]2([H])O[C@]1([H])C([H])([H])C2([H])[H],2.8393
train_7533,[H]C#CC(C#C[H])(O[H])C(=O)N([H])[H],4.2607
train_7534,[H]C([H])([H])OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.0712
train_7535,[H]N(C(=O)C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.3932
train_7536,[H][N-]C1O[C@]2([H])O[C+]([H])[NH2+][C@]2([H])C1([H])[H],2.4682
train_7537,[H]C([H])([H])C([H])([H])[C@]1([H])[N@H+]2C([H])([H])[C@]3(OC3([H])[H])[C@]21[H],2.3975
train_7538,[H]C([H])([H])[C@@]12C([H])([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@]1([H])C2([H])[H],1.8438
train_7539,[H]C1=C(C([H])([H])[H])C([H])([H])O[C@@]1([H])[C@]1([H])N([H])C1([H])[H],2.4707
train_7540,[H]C([H])([H])OC(=O)[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.4373
train_7541,[H]C(=O)C#C[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],4.0001
train_7542,[H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],1.2371
train_7543,[H]C1([H])[N@H+]2C([H])([H])[C@]3([H])C([H])([H])[C@@]2(C#N)[C@]13[H],4.9686
train_7544,[H]OC([H])([H])C([H])([H])OC([H])([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],3.1646
train_7545,[H]C(=O)C([H])([H])[C@]1([H])[NH2+][C+]([H])O[C@]1([H])C([H])([H])[H],3.3176
train_7546,[H]C(=O)[C@@]1(C([H])([H])C([H])([H])[H])N([H])[C@]1([H])C([H])([H])C([H])([H])[H],2.2333
train_7547,[H]C1([H])O[C@@]1([H])C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@]21[H],2.6646
train_7548,[H]O[C@@]1([H])[C@@]2([H])[N@H+]3C([H])([H])[C@]1(C([H])=O)[C@]32[H],2.2968
train_7549,[H]C1=NC([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])O1,2.3534
train_7550,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]1([H])[N@@H+](C([H])([H])[H])C1([H])[H],2.1691
train_7551,[H]C1=C([H])[C@@]2(C([H])([H])[H])[C@@]3([H])[N@H+]4[C@]1([H])[C@]2([H])[C@]43[H],1.737
train_7552,[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])[C@]1([H])N([H])C1([H])[H],2.4417
train_7553,[H]N1C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]2([H])OC([H])([H])C([H])([H])[H],2.1168
train_7554,[H]C#C[C@@]12[NH2+][C+]([H])O[C@]1([H])[C@]2([H])C([H])([H])[H],1.781
train_7555,[H]N1C([H])([H])C(=O)[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],3.463
train_7556,[H][C+]([NH2+]C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H])OC([H])([H])[H],3.8775
train_7557,[H]N1[C@]2(C([H])([H])[H])[C@@]3([H])OC(=O)[C@]2([H])[C@@]13[H],3.2898
train_7558,[H]O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],1.462
train_7559,[H]OC([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N,3.9528
train_7560,[H]C1([H])C(=O)[C@@]([H])(C([H])([H])[H])[N@H+]2C([H])([H])[C@@]2([H])C1([H])[H],2.173
train_7561,[H][N-]C1O[C@@]2([H])[C@]1(C#N)[C@@]2([H])O[H],4.7582
train_7562,[H]OC1=NC(O[H])=C(N([H])C([H])([H])[H])N1[H],0.674
train_7563,[H]N(C([H])([H])[H])[C@@]([H])(C#N)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],3.0037
train_7564,[H]C(=O)[C@]1([H])[N@H+](C([H])([H])[H])C12C([H])([H])C([H])([H])C2([H])[H],1.6236
train_7565,[H]C1([H])O[C@@]12[C@@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])O[C@@]21[H],0.9113
train_7566,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@](C([H])([H])C([H])([H])[H])(C2([H])[H])[C@@]31[H],1.3694
train_7567,[H]C1=C(OC([H])([H])[H])C(N([H])C([H])([H])[H])=NO1,3.7576
train_7568,[H]C#C[C@]1([H])OC(=O)C([H])=C1N([H])[H],6.6145
train_7569,[H]C([H])([H])O[C@]1([H])[C@]2([H])C(=O)[C@@]3([H])[N@@H+]2[C@]31[H],2.9673
train_7570,[H]C1([H])OC([H])([H])C([H])([H])[C@@]2(OC2([H])[H])C([H])([H])O1,1.8475
train_7571,[H]C1([H])C([H])([H])[C@@]2([H])C(=O)C([H])([H])[C@@]2([H])C1([H])[H],2.8332
train_7572,[H][N-]C1C([H])=NON[CH+]1C([H])([H])O[H],3.2893
train_7573,[H]O[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],2.2227
train_7574,[H]C#C[C@](O[H])(C([H])([H])O[H])[C@]1([H])N([H])C1([H])[H],1.4293
train_7575,[H]C(=O)C1=C([H])C([H])=C([H])N=C1[H],3.7729
train_7576,[H]C#C[C@]1(C([H])([H])[H])N([H])[C@@H]([N-][H])[C@@]1([H])O[H],2.8038
train_7577,[H]/C1=C(\[H])[C@@]2([H])C([H])([H])[C@@]([H])(C1([H])[H])[C@]1([H])O[C@@]12[H],1.8635
train_7578,[H]C1([H])O[C@@]([H])(C#N)[C@@]1([H])C#N,5.3571
train_7579,[H]C([H])([H])[C@@]12[C@@]3([H])[C@]1(C([H])([H])[H])[C@]1([H])O[C@@]3([H])[C@]21[H],1.9857
train_7580,[H]C1=C([H])[C@]2([H])[NH2+]C(N([H])[H])O[C@]2([H])C1([H])[H],1.5539
train_7581,[H]C(=O)[C@]([H])(C#CC([H])([H])[H])[C@]1([H])OC1([H])[H],4.2994
train_7582,[H]C1=C([H])N([H])C([H])=C1OC([H])([H])C#N,5.9763
train_7583,[H]C1([H])N(C2=NOC(=O)O2)C1([H])[H],5.2921
train_7584,[H]O[C@]1(C([H])=O)[C@]2([H])OC([H])([H])[C@@]21O[H],1.5424
train_7585,[H]N([H])C1=C(C([H])([H])C#N)ON=N1,1.6228
train_7586,[H]OC([H])([H])C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],4.3663
train_7587,[H]C([H])([H])C([H])([H])C1[NH2+][C@@]2([H])C([H])([H])[C@@]2(C([H])([H])[H])O1,1.4543
train_7588,[H]C(=O)C1=C(N([H])[H])N=C(C([H])([H])[H])O1,4.0338
train_7589,[H]N1[C@@]2([H])C([H])([H])C(C([H])([H])[H])=C(C([H])([H])[H])[C@@]12[H],1.3435
train_7590,[H]C(=O)N1C([H])([H])C1(C#N)C#N,1.9959
train_7591,[H]C([H])([H])C#CC([H])([H])[C@@]([H])(C#N)C([H])([H])C([H])([H])[H],3.6542
train_7592,[H]C1=C(\[H])C([H])([H])/C([H])=C(/[H])C([H])([H])C([H])([H])/C([H])=C\1[H],0.1548
train_7593,[H]O[C@]([H])(C(=O)C([H])=O)C([H])([H])C([H])=O,2.8907
train_7594,[H]OC([H])([H])C1=NN(C([H])([H])[H])C([H])=C1C([H])([H])[H],3.0831
train_7595,[H][N-]C1=C([H])[C@H]2N([H])C([H])([H])[C@@]2(C([H])([H])[H])O1,4.2426
train_7596,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.1085
train_7597,[H]OC([H])([H])[C@]12OC([H])([H])O[C@]([H])(C1([H])[H])C2([H])[H],1.0194
train_7598,[H]C#CC#CC([H])([H])C([H])([H])N([H])C([H])=O,3.7227
train_7599,[H][N-]C1OC([H])([H])[C@@]12N([H])[C@]2([H])C([H])([H])[H],1.6546
train_7600,[H]O[C@@]([H])(C#N)[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.5927
train_7601,[H]C#C[C@]1([H])N([H])C([N-][H])[C@]1([H])C#N,5.7545
train_7602,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]([H])(C#N)C([H])([H])[C@]12[H],4.1135
train_7603,[H]C([H])([H])[C@]1([H])[C@@]2([H])[C@@]([H])(C(=O)[O-])[C@]1([H])[N+]2([H])[H],12.8547
train_7604,[H]N([H])C1=NON=C1C1([H])C([H])([H])C1([H])[H],4.6395
train_7605,[H]O[C@]1([H])C([H])([H])C(C#N)=C([H])[C@]1([H])C([H])([H])[H],4.5675
train_7606,[H]C1=C([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]23[H],0.5007
train_7607,[H]C([H])([H])[C@]12C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@]3([H])C2([H])[H],0.0607
train_7608,[H]OC(C([H])([H])[H])(C1([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H],1.4926
train_7609,[H]C#C[C@@]1([H])C(=O)N([H])C([H])=C([H])C1([H])[H],3.0961
train_7610,[H]C1=NC2=C(N1[H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],3.5381
train_7611,[H]N([H])C(=NC([H])([H])C(=O)C#N)N([H])[H],5.1498
train_7612,[H]OC([H])([H])C#CC1=NC([H])([H])C([H])([H])O1,1.9525
train_7613,[H]N1C(=O)C([H])([H])[C@]2([H])[C@]([H])(C#N)[C@]12[H],5.9253
train_7614,[H]C1=C([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C-]([H])[C@@H]1[C@@]23[H],0.6229
train_7615,[H]C([H])([H])OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.0858
train_7616,[H]C([H])([H])C(=O)N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.592
train_7617,[H]C1([H])[C@]2([H])C([H])([H])[C@@]3(OC(=O)[C@]13[H])C2([H])[H],4.4133
train_7618,[H]OC1=C([H])N=C([H])[N+]([H])=C1NC([H])([H])[H],1.7966
train_7619,[H]O[C@@](C#N)(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.0745
train_7620,[H]C1([H])[C@]2([H])[C@]3([H])[N@@H+]4[C@]15C([H])([H])[C@]4([H])[C@@]5([H])[C@@]32[H],1.4529
train_7621,[H]OC([H])([H])C1[NH2+][C@@]2([H])C([H])([H])[C@@]2([H])O1,2.9874
train_7622,[H]C1=C([H])[C@@]2([H])OC([H])([H])[C@@]2([H])C(=O)N1[H],2.353
train_7623,[H]C#C[C@@]1([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.0942
train_7624,[H]C1=C(N([H])[H])C(N(=O)=O)=NO1,5.2102
train_7625,[H]O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.4561
train_7626,[H]C([H])([H])C([H])([H])[C@]([H])(C#CC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.1364
train_7627,[H]C1=NC([H])=C(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])=N1,2.7829
train_7628,[H]N([H])[C@@]1([H])C([H])([H])[C@@]2([H])N([H])[C@]1(C#N)C2([H])[H],3.659
train_7629,[H]C1([H])O[C@]2([H])O[C@@]1([H])[C@@]1([H])O[C@@]21[H],2.1423
train_7630,[H]N1C(=O)C([H])([H])[C@]2(N([H])[C@]2([H])C([H])([H])[H])C1([H])[H],3.2941
train_7631,[H]N([H])C(/C(=N/O)[C@]1([H])OC1([H])[H])=[N+]([H])[H],5.8361
train_7632,[H][N-]C1N([H])C(=O)C([H])([H])OC1([H])[H],0.8718
train_7633,[H]C#C[C@]1([H])N([H])[C@]1(C#N)C([H])([H])O[H],3.7829
train_7634,[H]N1C([H])([H])C([H])([H])[C@]2([H])OC(=O)[C@]12[H],4.967
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train_7638,[H]C1([H])O[C@@]([H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],1.6537
train_7639,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@]1([H])C([H])=C2C([H])([H])[H],1.7464
train_7640,[H]C#C[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])O[H],1.8047
train_7641,[H]C1=C([H])N2C([H])([H])[C@]2([H])C([H])([H])N([H])C1=O,5.0379
train_7642,[H]C1=C(N([H])[H])N2C(=C1C([H])([H])[H])C([H])([H])C2([H])[H],1.4071
train_7643,[H][N-]C(C#N)OC([H])([H])C([H])([H])C([H])([H])O[H],4.1723
train_7644,[H]O/C1=C(\[H])C2=C(N=C([H])N2[H])N1[H],3.22
train_7645,[H]C(=O)[C@]1(C([H])([H])[H])N([H])[C@@]1([H])[C@]1([H])OC1([H])[H],0.8964
train_7646,[H]O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.3243
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train_7651,[H]C1=NC([H])=C(OC([H])([H])[H])C(=O)O1,3.3479
train_7652,[H]O[C@]1([H])[C@]2([H])OC([H])([H])C([H])([H])[C@]12[H],1.8339
train_7653,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.5339
train_7654,[H]C(=O)[C@@]1([H])C([H])([H])[C@]12OC(=O)C2([H])[H],3.4513
train_7655,[H][N-]C1O[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]13[H],3.5068
train_7656,[H]C1=C2[C@@]3([H])O[C@]([H])(C3([H])[H])[C@]2([H])OC1([H])[H],1.8368
train_7657,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])OC([H])([H])C([H])([H])[C@@]12O[H],3.3528
train_7658,[H]C1=C(C#N)C([H])([H])C([H])([H])[N@@H+]2C([H])([H])[C@]12[H],3.5743
train_7659,[H]/C1=C(\[H])[C@]2([H])C([H])([H])[C@@]23OC([H])([H])C([H])([H])[C@@]13[H],1.1764
train_7660,[H]N1C([H])([H])[C@@]12[C@]([H])(C([H])([H])[H])C(=O)[C@]2([H])C([H])([H])[H],2.2588
train_7661,[H]O[C@]1([H])[C@]2([H])N([H])[C@]2([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])[H],3.8873
train_7662,[H]O[C@]12C([H])([H])[C@@]3([H])[N@@H+]4[C@]([H])(C3([H])[H])[C@@]1([H])[C@@]42[H],1.1092
train_7663,[H]C1=C2N(N=N1)C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],5.4266
train_7664,[H]C#CC#C[C@@]1([H])C(=O)C([H])([H])C1([H])[H],2.8695
train_7665,[H]C([H])([H])[C@@]12[C@@]3([H])[C@@]4([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]4([H])[C@]32[H],0.1105
train_7666,[H]C#C[C@]1([H])[NH2+][C@@H]2N([H])C([H])([H])[C@]2([H])C1([H])[H],2.9665
train_7667,[H]C(=O)[C@]12[C@@]3(C([H])([H])[H])[N@@H+]4[C@@]3([H])[C@@]1([H])[C@@]42[H],2.5876
train_7668,[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],4.0437
train_7669,[H]C1=C([H])N(C([H])([H])[H])C(N([H])[H])=C1[H],1.725
train_7670,[H]OC([H])([H])[C@@]([H])(O[H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],2.0989
train_7671,[H]C(=O)N(/C([H])=N/C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],3.7621
train_7672,[H]C#CC([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C([H])=C([H])[C@@]12[H],1.7058
train_7673,[H]OC([H])([H])[C@]1(C([H])([H])[H])N([H])C(=O)[C@@]1([H])O[H],1.3955
train_7674,[H]OC([H])([H])C([H])([H])[NH+]1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],1.4645
train_7675,[H]N1C([H])([H])[C@]1([H])C([H])([H])C(F)(F)F,2.6054
train_7676,[H]N1N=C2OC([H])([H])OC2=N1,1.529
train_7677,[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.8764
train_7678,[H]C#C[C@@]1([H])C([H])([H])OC([H])([H])[C@]([H])(O[H])C1([H])[H],0.3409
train_7679,[H]C1=C([H])C(C#CC#N)=C([H])O1,5.3584
train_7680,[H]/N=C(\C([H])=O)N([H])[C@]1([H])C([H])([H])[C@]1([H])O[H],4.6363
train_7681,[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[C@]([H])(C#N)O[H],6.6626
train_7682,[H]C(=O)[C@]1(C([H])([H])[H])C23([H])OC12([H])[C@@]3([H])C([H])([H])[H],3.077
train_7683,[H]C1([H])O[C@]2([H])[C@@]1([H])C(=O)N1C([H])([H])[C@@]12[H],2.8339
train_7684,[H]C(=O)N([H])C([H])([H])C([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.8625
train_7685,[H]N1[C@@]2(C#N)C([H])([H])C([H])([H])[C@@]12[H],5.0232
train_7686,[H]C1=C([H])[C@@]2(OC2([H])[H])[C@]2([H])C([H])([H])O[C@]12[H],0.8981
train_7687,[H]OC([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])C([H])([H])C1=O,3.9213
train_7688,[H]C([H])([H])OC([H])([H])C(=O)C([H])([H])OC([H])([H])[H],4.448
train_7689,[H]C1([H])C([H])([H])C12[C@]1([H])O[C@]1([H])[C@]1([H])O[C@]21[H],3.2517
train_7690,[H]C1=C(C([H])([H])[H])[C@@H]2[C-]([H])C([H])([H])[N@H+]3[C@]2([H])[C@@]13[H],1.8435
train_7691,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[H],0.3587
train_7692,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])C([H])([H])C([H])([H])[H],1.0753
train_7693,[H]C1([H])[N@@H+]2[C@]([H])(C1([H])[H])[C@]2([H])[C@]1([H])OC1([H])[H],1.1861
train_7694,[H]C#C[C@]1(C#N)C([H])([H])C([H])([H])[C@]1([H])O[H],4.5469
train_7695,[H]OC1=NOC(N2C([H])([H])C2([H])[H])=N1,4.357
train_7696,[H]C1=C([H])[C@]2(C([H])([H])[H])[C@]3([H])[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[H],0.2248
train_7697,[H]N1C(=O)[C@@](C([H])([H])[H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],3.3585
train_7698,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@]1([H])C2([H])[H],3.1181
train_7699,[H]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.0766
train_7700,[H]OC([H])([H])[C@]1([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],2.4563
train_7701,[H]OC([H])([H])C(C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H],2.7707
train_7702,[H]N(C(=O)C#CC([H])([H])[H])C([H])([H])[H],3.9779
train_7703,[H]ONC1=C([H])[C-]([H])C(=O)N([H])C1([H])[H],3.482
train_7704,[H]C(=O)[C@]12OC([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],2.7162
train_7705,[H]O[C@@]1([H])[C@]2([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C2([H])[H],0.7432
train_7706,[H]C1([H])O[C@]2(C([H])([H])[H])[C@]3([H])O[C@@]1([H])[C@@]2([H])C3([H])[H],1.8435
train_7707,[H]C(=O)C1=C([H])C([H])([H])C([H])([H])C([H])([H])C1=O,4.4513
train_7708,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],1.9998
train_7709,[H]N1[C@]2([H])C(=O)[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C2([H])[H],3.4545
train_7710,[H]OC([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],2.6487
train_7711,[H]C([H])([H])C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])O[C@]1([H])C2([H])[H],3.8906
train_7712,[H]C1([H])C(=O)[C@]2([H])O[C@]12[H],2.7712
train_7713,[H]/N=C(/C1=NN(C([H])([H])[H])N=C1[H])N([H])[H],3.4268
train_7714,[H]C([H])([H])C#CC([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.5509
train_7715,[H]C([H])([H])C([H])([H])O[C@]([H])(C#N)C([H])([H])C#N,1.423
train_7716,[H][N-]C1N([H])C(=O)[C@@]2([H])N([H])[C@]1([H])C2([H])[H],2.0251
train_7717,[H]C1([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]([H])(C1([H])[H])C2([H])[H],1.5267
train_7718,[H]C1=C([H])[C@]2(N([H])C2([H])[H])[C@@]2(C([H])([H])[H])O[C@@]12[H],1.2237
train_7719,[H]OC([H])([H])[C@]1(O[H])C([H])([H])[C@]2(C([H])([H])[H])O[C@@]21[H],1.1619
train_7720,[H][N-][C+]([H])OC1=C(N([H])[H])ON=N1,5.2914
train_7721,[H]C#CC([H])([H])C([H])([H])C#N,3.4446
train_7722,[H]C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1([H])C2([H])[H],1.8796
train_7723,[H][N-][C@H]1O[C@@]2([H])C([H])([H])[C@@]2([H])[N@H+]2C([H])([H])[C@@]12[H],2.6648
train_7724,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.2413
train_7725,[H]C([H])([H])OC([H])([H])[C@](C#N)(OC([H])([H])[H])C([H])([H])[H],2.3832
train_7726,[H]C(=O)[C@]12N([H])C(=O)[C@]([H])(C1([H])[H])C2([H])[H],1.3744
train_7727,[H]C1=NC(OC([H])([H])C([H])([H])[H])=NO1,0.5886
train_7728,[H]C#C[C@]1([H])C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.3732
train_7729,[H]O[C@@]([H])(C#CC#N)C([H])([H])C([H])([H])C([H])([H])[H],4.493
train_7730,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])[C@]2(N([H])C2([H])[H])C1([H])[H],2.1207
train_7731,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])[C@]21[H],2.5767
train_7732,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]12OC([H])([H])[C@@]2([H])O[H],3.1653
train_7733,[H]OC([H])([H])C1=C(N([H])[H])C([H])=C(N([H])[H])O1,3.4489
train_7734,[H]N1N=NC(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])=N1,2.0768
train_7735,[H]OC([H])([H])[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C#N,4.7785
train_7736,[H]C#C[C@]1([H])[N@@H+]2[C+]([H])[NH2+]C([H])([H])[C@@]21C([H])([H])[H],1.8577
train_7737,[H]OC([H])([H])[C@]12C(=O)[C@](C([H])([H])[H])(C1([H])[H])C2([H])[H],2.9611
train_7738,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C#N)[C@@]2([H])O[C@@]12[H],5.2735
train_7739,[H]/N=C(\[H])N([H])C(=O)/C(=N/C([H])([H])[H])N([H])[H],3.5234
train_7740,[H]OC([H])([H])C([H])([H])[C@]1(C([H])=O)N([H])C1([H])[H],2.3393
train_7741,[H]C#CC(=O)N([H])C(=O)C#C[H],6.102
train_7742,[H]C([H])([H])[C@@]12C(=O)C([H])([H])[C@@]3([H])[N@@H+]1[C@@]3([H])C2([H])[H],2.4806
train_7743,[H]O[C@@]([H])(C1=NN([H])C([H])=C1[H])C([H])([H])C([H])([H])[H],3.8687
train_7744,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])C1([H])[H],1.4999
train_7745,[H]C1=C(F)N=C(F)C(F)=N1,1.1146
train_7746,[H]C1=C([H])N(C([H])([H])[H])C(N([H])[H])=C1OC([H])([H])[H],0.359
train_7747,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C(=O)N([H])[H],4.2852
train_7748,[H]C1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@]2(C([H])([H])[H])C1([H])[H],1.7024
train_7749,[H]C#CC1([H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.7388
train_7750,[H]C1=C2C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H],1.2083
train_7751,[H]C([H])([H])C1(C2([H])C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],1.8517
train_7752,[H]C1=NN([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])=N1,3.2778
train_7753,[H]C(=O)[C@]1([C@]2([H])OC2([H])[H])N([H])C1([H])[H],2.9424
train_7754,[H]C([H])([H])[C@@]1(C#N)[C@@]2([H])OC(=O)[C@]21[H],0.7059
train_7755,[H]O[C@@]1([H])[C-]([H])C([H])=C(NC([H])([H])[H])OC1([H])[H],2.5835
train_7756,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])C(=O)C#N,3.4783
train_7757,[H]N1C(=O)C([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C1=O,3.3312
train_7758,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.8539
train_7759,[H][N-]C1=[N+]([H])C(=O)N([H])C(=O)N1[H],1.8273
train_7760,[H]C#CC#C[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],2.0387
train_7761,[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])[C@@]1([H])C#N,5.9212
train_7762,[H]C1=C(N([H])[H])C(N([H])[H])=C(C([H])([H])C([H])([H])[H])N1[H],1.8172
train_7763,[H]C([H])([H])[NH+](C([H])([H])[H])C([H])(C#N)C#N,4.0421
train_7764,[H]C1([H])O[C@@]2([H])[C@]13C([H])([H])[N@@H+]1[C@]([H])(C3([H])[H])[C@@]12[H],2.3608
train_7765,[H]C#C[C@]1([H])N([H])C([H])([H])[C@]1([H])OC([H])=O,4.7493
train_7766,[H]C#CC1=NC(C([H])([H])[H])=C(C([H])([H])[H])N1[H],3.6099
train_7767,[H]OC1(C(=O)N([H])C([H])([H])[H])C([H])([H])OC1([H])[H],3.8122
train_7768,[H]O[C@@]1([H])[C@@]2([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]21[H],3.8693
train_7769,[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@]3([H])C14([H])OC324[H],1.5971
train_7770,[H]N([H])C(=O)[C@@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],3.3886
train_7771,[H]O[C@]1(C([H])([H])C#N)C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],3.2816
train_7772,[H]N([H])C1=NC(C#N)=C(N([H])[H])O1,6.1435
train_7773,[H]OC([H])([H])[C@]1([H])O[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.3993
train_7774,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[C@]1([H])O2,2.2438
train_7775,[H][N-][C@H](OC([H])=O)C([H])([H])[C@]1([H])OC1([H])[H],3.8932
train_7776,[H]OC([H])([H])[C@@]12O[C@]1(C([H])([H])[H])C([H])([H])OC2([H])[H],2.5368
train_7777,[H]OC([H])([H])C1=NC(N([H])[H])=C(N([H])[H])N1[H],1.4802
train_7778,[H]C(=O)C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],3.0155
train_7779,[H]C([H])([H])C([H])([H])[C@@]([H])(C#N)[C@@]1([H])O[C@@]1([H])C([H])([H])[H],2.332
train_7780,[H]O[C@@]1([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]12[H],2.6401
train_7781,[H]C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H],0.1742
train_7782,[H]O[C@@]1(C([H])([H])[H])[C@]2([H])C(=O)N([H])C([H])([H])[C@@]21[H],2.8132
train_7783,[H][N-]C1=C([H])C([H])=[N+]([H])C(=O)O1,4.1531
train_7784,[H]N([H])C1=NOC(C([H])([H])[H])=C1C([H])([H])[H],3.3774
train_7785,[H]N([H])C1=NN([H])C(C#N)=C1C([H])([H])[H],3.4283
train_7786,[H][N-]C1[N@H+]2C([H])([H])[C@@]2(C#N)[C@@]1([H])O[H],3.755
train_7787,[H]C([H])([H])[C@]1([H])C(=O)C([H])([H])[C@]1([H])C([H])([H])C#N,3.4531
train_7788,[H]/N=C(\[H])N(/C(=N/C([H])([H])[H])C([H])=O)C([H])([H])[H],2.416
train_7789,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])C1([H])[H],0.1944
train_7790,[H]C1=NC(C(=O)C([H])([H])[H])=NC([H])=C1[H],4.3418
train_7791,[H]C1([H])C([H])([H])C12[C@@]1([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@]23C([H])([H])[H],0.225
train_7792,[H]C1([H])O[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],3.1766
train_7793,[H]C1=C([H])[C@@]2([H])[C@]3([H])C45([H])OC34([H])[C@@]25C1([H])[H],1.9795
train_7794,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(C#N)C([H])([H])C([H])([H])[H],3.5083
train_7795,[H]N1N=C(C([H])([H])C([H])([H])[H])N=C1C([H])([H])[H],2.6814
train_7796,[H]C#C[C@]12O[C@H]([N-][H])[C@@]1(N([H])[H])C2([H])[H],1.6074
train_7797,[H][N-][C+]([H])O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],3.199
train_7798,[H]C1=C(C([H])([H])[H])N([H])C(C#N)=C1C([H])([H])[H],4.8411
train_7799,[H]OC([H])([H])[C@]12C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],1.4059
train_7800,[H][N-][C@@H]1OC([H])([H])C([H])([H])[C@]2([H])[C@]([H])(O[H])[C@]12[H],3.2098
train_7801,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]([H])(C(=O)C1([H])[H])C2([H])[H],2.8028
train_7802,[H]C#C[C@@]1([C@]([H])(C#N)N([H])[H])OC1([H])[H],2.7658
train_7803,[H]O[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1(C#N)O[H],4.6963
train_7804,[H]N1[C@@]2([H])C34([H])OC23(C([H])([H])C([H])([H])[H])[C@]14[H],0.9705
train_7805,[H]C([H])([H])[C@]1([H])C(=O)C(=O)N2C([H])([H])[C@@]21[H],5.0388
train_7806,[H]O[C@@]1([H])C(=O)[C@@]([H])(OC([H])([H])[H])C1([H])[H],2.061
train_7807,[H]C(=O)C1(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],2.8065
train_7808,[H]C([H])([H])[C@]12OC([H])([H])[C@](C([H])([H])[H])(C([H])([H])C1([H])[H])C2([H])[H],1.4996
train_7809,[H][C+]1[NH2+][C@@]2(C([H])([H])O1)C([H])([H])[C@]2([H])C#N,3.161
train_7810,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]2(O[H])C([H])([H])[C@@]12[H],2.7958
train_7811,[H]O[C@@]1([H])C([H])([H])[C@]12[N@H+]1C([H])([H])[C@]2([H])C1([H])[H],2.3368
train_7812,[H]C1=C([H])C([C@@]2(C([H])([H])[H])OC2([H])[H])=C([H])O1,1.4255
train_7813,[H]N1[C@]2([H])[C@@H]3[NH2+]C([H])([H])[C@@]4([H])[N@@H+]3[C@@]4([H])[C@]12[H],2.543
train_7814,[H]C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.2392
train_7815,[H]C([H])([H])C1(C([H])([H])[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.5875
train_7816,[H]C#C[C@]1([H])C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H],1.3785
train_7817,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1(C([H])([H])[H])OC1([H])[H],1.7246
train_7818,[H]ONC1C([H])([H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])O[H],2.0947
train_7819,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])OC([H])=O,4.1488
train_7820,[H]O[C@@]1([H])C([H])([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13O[H],2.3899
train_7821,[H]O[C@@]12C([H])([H])[C@@]3([H])N([H])[C@]1(C([H])=O)[C@]32[H],3.2274
train_7822,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])[C@@]21[H],1.6729
train_7823,[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])O[C@]1([H])C([H])([H])[H],3.5473
train_7824,[H]/C1=C([H])/C([H])=C([H])\C([H])=C(\[H])N([H])C1=O,3.1925
train_7825,[H]C1=C([H])N([H])C([H])=C1N(=O)=O,6.3043
train_7826,[H]C1=C2C(=NO1)C([H])([H])/C(C([H])([H])[H])=C\2[H],3.6022
train_7827,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@]12O[H],2.6266
train_7828,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@]([H])(O[H])C1([H])[H],3.5125
train_7829,[H]C1=C(C([H])([H])[H])N(C([H])([H])[H])C(C([H])([H])[H])=C1[H],2.0121
train_7830,[H]C(=O)N(C([H])([H])[H])C([H])(C#N)C#N,1.2131
train_7831,[H][N-]C1O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.3554
train_7832,[H]C([H])([H])C(=O)C(=O)C#CC([H])([H])C([H])([H])[H],1.7348
train_7833,[H]C1=NC(OC([H])([H])[H])=C(F)C([H])=N1,1.7008
train_7834,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])=O)[C@@]1([H])C([H])=O,3.275
train_7835,[H]C([H])([H])[C@@]12O[C@@]([H])(C([H])([H])O[C@]1([H])C([H])([H])[H])C2([H])[H],1.2727
train_7836,[H]C1=C([H])C2=C(N1)/C([H])=N\[C+]([H])O2,2.4469
train_7837,[H]C1([H])[N@@H+]2C([H])([H])[C@]3([H])O[C@@]1([H])[C@]3([H])[C@]2([H])C([H])([H])[H],1.6397
train_7838,[H]N1C([H])([H])[C@]1([H])[C@]1([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],2.0803
train_7839,[H]O/N=C(\C([H])([H])[H])C([H])([H])O[C+]([H])[NH2+]C([H])([H])[H],2.4797
train_7840,[H]C([H])([H])OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],1.7891
train_7841,[H]OC1=C([H])OC(C(=O)C([H])([H])[H])=N1,2.7918
train_7842,[H]C1([H])O[C@]2(C([H])([H])[N@@H+]3C([H])([H])[C@@]32[H])C1([H])[H],2.8747
train_7843,[H]C1=NN(C([H])([H])[H])C([H])=C1C(=O)C([H])([H])[H],2.3027
train_7844,[H]C#CC([H])([H])C(=O)C#CC([H])([H])[H],3.877
train_7845,[H]OC1=NC([H])=C(F)C([H])=C1[H],0.5959
train_7846,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]23[H],1.6272
train_7847,[H]C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C1([H])[H],1.3101
train_7848,[H]N([H])[C@]1([H])[C@]([H])(C#N)[N@@H+]2C([H])([H])[C@@]21[H],2.8492
train_7849,[H]O[C@@]1([H])C([H])([H])[C@]1(OC([H])=O)C([H])=O,1.2658
train_7850,[H]C(=O)OC([H])([H])C(=O)C([H])([H])[H],5.8203
train_7851,[H]OC([H])(C1([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H],1.5444
train_7852,[H]C1([H])O[C@]12[C@]1([H])OC([H])([H])[C@@]2([H])C([H])([H])O1,2.6848
train_7853,[H]C#C[C@]12[N@@H+](C([H])([H])[H])C([H])([H])[C@@]1(O[H])C2([H])[H],2.1282
train_7854,[H]C(=O)[C@@]12O[C@@]3([H])C([H])([H])O[C@]1([H])[C@@]23[H],3.2318
train_7855,[H]OC([H])([H])C([H])(C(=O)C([H])([H])[H])C(=O)C([H])([H])[H],3.2832
train_7856,[H]C(=O)C([H])([H])[C@@]1([H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H],4.0033
train_7857,[H][N-]C(OC([H])([H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],1.1238
train_7858,[H]N1[C@@]2([H])[C@]3([H])C([H])([H])[C@@]([H])(C3([H])[H])[C@@]12C#N,3.5159
train_7859,[H]O[C@]12C([H])([H])C([H])=C([H])[C@@]1([H])[C@@]2([H])C([H])=O,2.6119
train_7860,[H][N-]C1OC([H])([H])[C@]1([H])[C@]([H])(C#N)N([H])[H],3.1343
train_7861,[H]ON[C@@H]1C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H],2.0229
train_7862,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]12[H],3.0279
train_7863,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12OC2([H])[H],1.7437
train_7864,[H]C([H])([H])[C@]1([H])[C@@]2(C#N)[C@@]3([H])[C@]1([H])C([H])([H])[C@@]23[H],4.5071
train_7865,[H]C#CC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9231
train_7866,[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])=NO1,2.1127
train_7867,[H]C(=O)N([H])C1=C([H])OC([H])=N1,2.1054
train_7868,[H]O[C@]12[C@@]3([H])[C@]4([H])[C@]([H])([C@]31[H])[C@@]42C([H])([H])[H],1.3518
train_7869,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@@]31O[H],2.0785
train_7870,[H]C1=C([H])C(C([H])([H])[H])=C(C([H])([H])C#N)O1,4.3456
train_7871,[H]OC([H])([H])C([H])(C(=O)N([H])[H])C([H])([H])O[H],5.3816
train_7872,[H]OC([H])([H])C([H])([H])[NH2+][C+]([H])OC(=O)N([H])[H],3.3102
train_7873,[H]C1=C(OC([H])([H])[H])C(C([H])([H])[H])=NO1,3.5602
train_7874,[H]C1([H])O[C@@]2([H])C([H])([H])[C@]1([H])C([H])([H])O[C@]2([H])C([H])([H])[H],2.0683
train_7875,[H]C#C[C@]1([H])OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])O[H],1.9103
train_7876,[H]C1=NON=C1C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.8613
train_7877,[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.0618
train_7878,[H]C1=C(C([H])([H])[H])N=NN1C([H])([H])C#N,3.0809
train_7879,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])=C([H])[C@@]12[H],1.7973
train_7880,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]1([H])C([H])([H])[C@]23[H],0.0414
train_7881,[H]C#CC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H],3.0845
train_7882,[H]O[C@@]1([H])[C@]2([H])C([H])([H])C(=O)C([H])([H])[C@@]1([H])C2([H])[H],2.7254
train_7883,[H]C1=C([H])[C@]2(OC(=O)C2([H])[H])C([H])([H])C1([H])[H],4.6212
train_7884,[H]O[C@@](C#CC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.7794
train_7885,[H]C1=C(C([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C1([H])[H],4.38
train_7886,[H]OC([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.2401
train_7887,[H]O[C@]12C([H])([H])[N@@H+]3[C@@]1([H])C1(C([H])([H])C1([H])[H])[C@@]32[H],1.7
train_7888,[H]C(=O)[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],3.5809
train_7889,[H]OC1=C(C(=O)C([H])([H])[H])C([H])=C([H])N1[H],3.1573
train_7890,[H]O[C@]12C([H])([H])C([H])=C(C([H])([H])[H])[C@]([H])(C1([H])[H])C2([H])[H],1.2866
train_7891,[H]C#CC([H])([H])C([N-][H])OC([H])=O,1.3873
train_7892,[H]C(=O)C(=O)C([H])([H])[NH+](C([H])([H])[H])C([H])([H])[H],1.8162
train_7893,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C#N,4.3378
train_7894,[H]OC([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],1.2834
train_7895,[H]N1[C@]2([H])C(=O)[C@]3([H])[C@@]1([H])C([H])([H])O[C@]23[H],2.8742
train_7896,[H]C#CC1=C([H])N(C([H])([H])[H])C([H])=C1N([H])[H],2.6716
train_7897,[H]C#C[C@]([H])(C#N)C([H])([H])[C@]1([H])OC1([H])[H],5.3092
train_7898,[H]C([H])([H])C([H])([H])C#CC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.1599
train_7899,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)N([H])[C@]1([H])C([H])([H])[H],4.2783
train_7900,[H]N1[C@]2([H])C([H])([H])[C@@]3(O[C@]3([H])C([H])([H])[H])[C@]12C([H])([H])[H],1.2135
train_7901,[H]OC([H])([H])[C@@]([H])(C1([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])[H],2.5295
train_7902,[H][N-]C1O[C@@]2(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],3.06
train_7903,[H]N1C([H])([H])[C@@]2([H])O[C@@]2([H])[C@@]1(C#N)C([H])([H])[H],1.8224
train_7904,[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],1.2867
train_7905,[H][N-]C1=C([H])[C+]([H])N([H])C([H])([H])C(=O)O1,4.8823
train_7906,[H][C+]1[NH2+]C2(C([NH2+]C([H])([H])[H])N1[H])C([H])([H])C2([H])[H],2.767
train_7907,[H][N-]C1OC([H])=NN(C([H])([H])[H])C1=O,3.7351
train_7908,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H],1.3998
train_7909,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.7458
train_7910,[H]C1([H])C([H])([H])[C@]2([H])[C@@]3([H])[N@H+]4[C@]2([H])[C@@]4([H])[C@]1([H])C3([H])[H],1.8401
train_7911,[H]/C1=C(\[H])C([H])([H])[C@]([H])(C([H])([H])[H])/C([H])=C(/[H])C([H])([H])C1([H])[H],0.1199
train_7912,[H]C#C[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[H],2.9322
train_7913,[H]OC([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@]1([H])[N@H+](C([H])([H])[H])[C@@]12[H],0.622
train_7914,[H]C#CC1=NC(N([H])C([H])([H])[H])=C([H])N1[H],2.8892
train_7915,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],1.3841
train_7916,[H][N-]C1N=C([H])ON[CH+]1C([H])=O,3.3674
train_7917,[H]C1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@]3(C1([H])[H])C2([H])[H],2.2559
train_7918,[H]O[C@@]([H])(C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],1.7382
train_7919,[H]C1=C([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.3862
train_7920,[H]N([H])C1=NN(C2([H])C([H])([H])C2([H])[H])N=N1,2.3738
train_7921,[H]O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC1([H])[H],1.7356
train_7922,[H]C(=O)[C@@]12C(=O)C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],3.0814
train_7923,[H]C(=O)OC1=C([H])C(N([H])[H])=NN1[H],2.2131
train_7924,[H]C#C[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])N([H])[C@]12[H],1.384
train_7925,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])C([H])([H])[H],0.9259
train_7926,[H]C1([H])OC([H])([H])C([H])([C@]2([H])OC2([H])[H])C([H])([H])O1,2.18
train_7927,[H]C([H])([H])OC([H])([H])[C@@]12O[C@]1([H])C([H])([H])C([H])([H])C2([H])[H],2.3245
train_7928,[H]O[C@@]12C([H])([H])C([H])([H])[C@]1(C([H])([H])OC([H])([H])[H])C2([H])[H],2.6744
train_7929,[H]O[C@]1([H])C(=O)C(=O)[C@]([H])(O[H])C1([H])[H],1.8592
train_7930,[H]O[C@]1([H])[C@]2([H])O[C@@]3([H])O[C@]2([H])[C@]1([H])C3([H])[H],0.9743
train_7931,[H]C#C[C@]1(C([H])([H])[H])OC([H])([H])OC1=O,2.7045
train_7932,[H]O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H],3.182
train_7933,[H]C1=C([H])[C@@]2([H])[N@@H+]3[C@@]4([H])C([H])([H])[C@@]13[C@]42[H],1.6314
train_7934,[H]C1=C([H])[C@@]2([H])O[C@@]3([H])[C@]1(C#N)[C@@]23[H],3.752
train_7935,[H]C(=O)[C@@]12O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],3.8635
train_7936,[H]OC([H])([H])C1=C([H])[C@@]2([H])C([H])([H])[C@@]2([H])OC1([H])[H],1.4936
train_7937,[H]C([H])([H])C(=O)C1([H])C([H])([H])OC1([H])[H],3.3177
train_7938,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1(C#N)C([H])=O,1.7096
train_7939,[H]/N=C(\N([H])C1=NON=N1)C([H])([H])[H],3.3964
train_7940,[H]C([H])([H])[C@]12C([H])([H])[N@@H+]3[C@@]1([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])[H],1.725
train_7941,[H]N([H])C(=O)N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],3.5297
train_7942,[H]N1[C@@]([H])(C#N)[C@@]2(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]12[H],4.9739
train_7943,[H]OC1=NOC2=C1N([H])C([H])([H])C2([H])[H],2.713
train_7944,[H]C(=O)[C@@]12C(=O)C([H])=C([H])[C@]1([H])C2([H])[H],3.6994
train_7945,[H]C#C[C@@]1([H])C([H])([H])C(=O)N([H])C([H])([H])C1([H])[H],3.667
train_7946,[H]O[C@@]12C([H])([H])[C@]1([H])N([H])[C@]2([H])C(=O)C([H])([H])[H],3.0509
train_7947,[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H],1.5546
train_7948,[H][N-]C1=NC([H])=C(/[N+]([H])=C(\[H])N([H])[H])O1,7.5528
train_7949,[H]O[C@@]([H])(C#CC([H])([H])OC([H])=O)C([H])([H])[H],4.7461
train_7950,[H]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]([H])([C@]2([H])OC2([H])[H])C1([H])[H],1.6552
train_7951,[H]C(=O)N([H])C([H])([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])C([H])([H])[H],3.6542
train_7952,[H][N-][C+]([H])O[C@]1([H])[C@]2([H])O[C@@]1([H])C2=O,3.1124
train_7953,[H]O[C@]1(C(=O)C([H])=O)C([H])([H])[C@]1([H])C([H])([H])[H],0.5771
train_7954,[H]N([H])C([H])([H])[C@]1(C#N)N([H])C1([H])[H],6.0077
train_7955,[H]C1([H])N2C(=O)C([H])([H])[C@@]([H])(C#N)[C@]21[H],1.6008
train_7956,[H]C([H])([H])C#CC([H])([H])OC([NH2+]C([H])([H])[H])C([H])([H])[H],0.8138
train_7957,[H][N-]C1OC(C([H])([H])[H])=C([H])N([H])C1=O,5.7748
train_7958,[H]O[C@]1(C([H])([H])C([H])([H])[H])[C@@]2([H])[C@]3([H])[N@@H+](C3([H])[H])[C@]21[H],1.5341
train_7959,[H]O[C@@]([H])(C1=C([H])N([H])C([H])=C1[H])C([H])([H])[H],2.5887
train_7960,[H]C#C[C@]12O[C@@]1([H])[C@H](NO[H])C2([H])[H],1.7835
train_7961,[H]O[C@@]1([H])C([H])([H])O[C@@]12C([H])([H])[C@@]2([H])C#N,2.1836
train_7962,[H]O[C@@]12C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[H],1.3071
train_7963,[H]C#C[C@](O[H])(C([H])=O)C([H])([H])O[H],1.4739
train_7964,[H]C(=O)C1=C(N([H])C([H])([H])[H])C([H])=NO1,6.7064
train_7965,[H]N1[C@]2([H])C([H])([H])[C@]([NH+]3C([H])([H])C3([H])[H])(C([H])([H])[H])[C@]12[H],0.9212
train_7966,[H]O/N=C(\C([H])([H])[H])C([H])([H])N([H])C([H])([H])C#N,3.0087
train_7967,[H]OC([H])([H])C1=C([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.4345
train_7968,[H]C1([H])C([H])([H])C([H])(C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],0.1804
train_7969,[H]C1=C([H])[C@@]([H])(C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H],0.9758
train_7970,[H]C1=C([H])[C@]2([H])OC([H])([H])OC([H])([H])[C@@]2([H])C1([H])[H],1.9333
train_7971,[H]C([H])([H])N1C(=O)C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.7122
train_7972,[H]O[C@]12C([H])([H])[C@@]1([H])O[C@@]1([H])[C@]2([H])[C@@]1([H])C([H])([H])[H],2.1269
train_7973,[H]N1N=NN(C(=O)C([H])([H])[H])C1=O,2.9428
train_7974,[H]C([H])([H])C([H])([H])[C@]1([C@@]2([H])O[C@@]2([H])C([H])([H])[H])OC1([H])[H],2.1756
train_7975,O=C1C(F)=NON=C1F,0.3958
train_7976,[H]O[C@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.0701
train_7977,[H]O[C@]([H])(C([H])=O)C([H])([H])C#CC#N,5.23
train_7978,[H]C([H])([H])C1([C@@]2(C([H])([H])[H])O[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.7435
train_7979,[H]C(=O)[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])C([H])=C([H])[C@]21[H],3.3639
train_7980,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[NH2+][C+]([H])OC([H])([H])[H],1.975
train_7981,[H][N-]C1OC([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,4.364
train_7982,[H]O[C@]1([H])C([H])=C([H])C([H])=C([H])[C@]([H])(O[H])C1([H])[H],2.5516
train_7983,[H]C(=O)C1=C([H])[C@@]([H])(C([H])([H])C([H])([H])[H])OC1([H])[H],3.2045
train_7984,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])=C([H])[C@]1([H])C([H])([H])[H],1.4297
train_7985,[H]C#C[C@@]1([H])[N@H+](C([H])([H])[H])C([H])([H])[C@@]1([H])C#N,4.4415
train_7986,[H][N-]C1N([H])C(=O)N([H])C(=O)C1([H])[H],1.7943
train_7987,[H]C#CC([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C#C[H],0.6967
train_7988,[H]C1([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]12[H],1.4031
train_7989,[H]C(=O)C1=NN([H])C(C([H])([H])[H])=C1C([H])([H])[H],5.9931
train_7990,[H]C([H])([H])[C@]12OC([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]23[H],1.5006
train_7991,[H]N(C([H])([H])[H])[C@@]([H])(C#N)[C@]([H])(OC([H])([H])[H])C([H])([H])[H],3.6168
train_7992,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)C1=O,5.4167
train_7993,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C#N,4.0662
train_7994,[H]O[C@]1([H])C(=O)C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H],3.9337
train_7995,[H]OC1=C([H])N([H])C(O[H])=C1N([H])[H],3.1561
train_7996,[H]OC([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])O[H],3.2735
train_7997,[H]O[C@]1([H])[C@]2([H])O[C@]2([H])[C@]2([H])O[C@]12[H],3.2556
train_7998,[H]C1([H])O[C@]2([H])C([H])([H])[N@H+](C1([H])[H])[C@@]2([H])C([H])([H])[H],0.2132
train_7999,[H]OC1=NOC(C([H])([H])[H])=C1C#N,2.7857
train_8000,[H]C1=C([H])[C@]2([H])[C@]3([H])O[C@]3([H])[C@]2([H])OC1([H])[H],2.3974
train_8001,[H]N([H])C(=O)[C@]1(C#N)OC([H])([H])C1([H])[H],5.5552
train_8002,[H]C1=C([H])C(N([H])[H])=C([H])C([H])=C1N([H])[H],2.1793
train_8003,[H]/C1=N/[C@@]2([H])C([H])([H])[C@@]([H])(O1)[C@]1([H])O[C@]21[H],1.0993
train_8004,[H][N-]C1N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],1.4706
train_8005,[H]O[C@]([H])(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])OC2([H])[H],2.3373
train_8006,[H]C#CC1=C(N([H])C([H])([H])[H])OC([H])=C1[H],1.7195
train_8007,[H]N1C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],2.1939
train_8008,[H]C#C[C@]1([H])C(=O)C([H])([H])[C@]1([H])C([H])([H])O[H],2.6556
train_8009,[H]C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])[C@@]1([H])C#N,4.1159
train_8010,[H]C#C[C@@](C#N)(C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],3.0779
train_8011,[H]O[C@]12C([H])=C([H])C([H])([H])[C@@]1(C([H])([H])[H])OC2([H])[H],2.3106
train_8012,[H]C#C[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])N([H])[C@]12[H],2.2626
train_8013,[H]C(=O)C([H])([H])[C@@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],3.6606
train_8014,[H]N([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])N([H])[C@@]12C#N,2.8467
train_8015,[H]OC([H])([H])[C@]1([H])[C@]([H])(C#N)N([H])[C@]1([H])C([H])([H])[H],4.6118
train_8016,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@]4([H])C([H])([H])[C@]4([H])[C@@]2([H])[C@@]31[H],1.3073
train_8017,[H]OC([H])([H])C([H])([H])[C@]([H])(C#CC#N)O[H],5.0507
train_8018,[H]O[C@@]12[C@@]3([H])O[C@]1([H])[C@]1([H])O[C@@]3([H])[C@]21[H],1.997
train_8019,[H]/C1=C(\[H])[C@]2([H])O[C@@]([H])(C2([H])[H])[C@@]2([H])N([H])[C@@]12[H],1.3076
train_8020,[H]C1([H])[C@]2([H])[NH2+]C(C#N)[N@H+]3[C@]2([H])[C@]31[H],5.5302
train_8021,[H]C(=O)C([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])=O,2.3937
train_8022,[H]C([H])([H])C([H])(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])C([H])([H])C2([H])[H],1.7163
train_8023,[H]C1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])OC1=O,3.9208
train_8024,[H]C#CC([H])([H])OC([NH2+]C([H])([H])[H])C([H])=O,1.3781
train_8025,[H]OC([H])([H])[C@@]1([H])OC([H])([H])[C@@]([H])(O[H])C([H])=C1[H],1.5215
train_8026,[H]N1[C@]2([H])[C@@](C#N)(C([H])([H])[H])[C@@]1([H])[C@]2([H])C([H])([H])[H],3.795
train_8027,[H]C#CC([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12OC2([H])[H],1.5508
train_8028,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]1([H])C([H])([H])[H],3.8681
train_8029,[H]C([H])([H])O[C@]12C([H])([H])[N@H+](C([H])([H])[H])[C@@]1(C([H])([H])[H])C2([H])[H],0.5731
train_8030,[H]C#CC1([H])C([H])([H])N(C([H])=O)C1([H])[H],3.7525
train_8031,[H]C#C[C@]1([H])[N@H+](C([H])([H])C([H])([H])C#N)C1([H])[H],3.9317
train_8032,[H]C(=O)C([H])([H])[C@@]1([H])[N@@H+](C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.3506
train_8033,[H]C([H])([H])C([H])([H])[C@@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@]31C([H])([H])[H],1.8294
train_8034,[H]O[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]12[H],2.1605
train_8035,[H]O[C@@]1([H])C([H])([H])OC([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C1([H])[H],0.3939
train_8036,[H]N([H])C(=O)N([H])C(=O)C#CC([H])([H])[H],6.8381
train_8037,[H]N1C([H])([H])C(=O)O[C@]2([H])C([H])([H])[C@]12[H],4.6511
train_8038,[H][N-]C1OC([H])([H])[C@@]1([H])C([H])([H])C([H])=O,3.3277
train_8039,[H]O[C@@]12[C@@]3(C([H])([H])[H])C(=O)[C@]1([H])[C@]2([H])N3[H],4.8823
train_8040,[H]OC([H])([H])[C@@]([H])(OC([H])=O)C([H])([H])OC([H])([H])[H],5.5664
train_8041,[H]C#CC([H])([H])C([H])([H])C1=C([H])N=C([H])N1[H],3.2334
train_8042,[H]C(=O)[C@]1(C([H])([H])[H])[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]21[H],3.6614
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train_8044,[H]OC([H])([H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@@]1([H])[N@@H+]2C([H])([H])[H],1.6599
train_8045,[H]O[C@@]1([H])C([H])([H])OC([H])([H])[C@@]2([H])O[C@@]12[H],1.7971
train_8046,[H]C1=C([H])C2=C(O1)/C([H])=C(/N([H])[H])O2,2.028
train_8047,[H][N-]C1=NC(N([H])[H])ON=C1[H],3.8341
train_8048,[H]C1([H])O[C@]12[C@@]1([H])[N@@H+]3[C@@]4([H])[C@@]([H])([C@@]32[H])[C@@]14[H],3.3541
train_8049,[H]C(=O)[C@@]12C([H])([H])[N@H+](C([H])([H])[H])[C@]1([H])[C@]2([H])C([H])([H])[H],3.6168
train_8050,[H]O[C@]1(C#N)C([H])([H])[C@](O[H])(C([H])([H])[H])C1([H])[H],4.1339
train_8051,[H][N-]C1OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],3.3588
train_8052,[H]OC1=C([H])OC(C([H])([H])C([H])=O)=N1,1.9293
train_8053,[H]C1=C(C#CC([H])([H])[H])N([H])N=C1C([H])([H])[H],2.4872
train_8054,[H]O[C@]12C([H])([H])[C@@]1(O[H])[C@@]1(C([H])([H])[H])N([H])[C@@]21[H],2.1423
train_8055,[H]N([H])C(=O)N1C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.2054
train_8056,[H]C(=O)N([H])C([H])([H])C(=O)C#CC([H])([H])[H],4.0706
train_8057,[H]C(=O)C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]1([H])C([H])([H])[C@]12[H],2.6522
train_8058,[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])O[C@@]1([H])C#N,4.0032
train_8059,[H][N-]C1O[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])C1([H])[H],3.7244
train_8060,[H]O[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@@]1([H])OC2([H])[H],2.6105
train_8061,[H]C#CC([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]1(O[H])C([H])([H])[H],0.3027
train_8062,[H]C(=O)[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[N@H+]1C([H])([H])[H],3.4003
train_8063,[H]OC([H])([H])[C@]1(O[H])C([H])([H])[C@]2(C([H])([H])[H])N([H])[C@]12[H],2.5429
train_8064,[H]C#C[C@]([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.5215
train_8065,[H]O[C@@]12C([H])([H])N=C(C([H])([H])[H])O[C@]1([H])C2([H])[H],1.5914
train_8066,[H][N-][C+]([H])O[C@]([H])(C([H])([H])O[H])C1([H])C([H])([H])C1([H])[H],3.3838
train_8067,[H]C(=O)C1=C([H])C(N([H])C([H])([H])[H])=NO1,5.7794
train_8068,[H]C1=C([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],1.2496
train_8069,[H]OC([H])([H])[C@]([H])(N([H])C([H])=O)C([H])([H])C([H])=O,5.8585
train_8070,[H]C1=C(N2C([H])([H])C2([H])[H])C([H])=C(N([H])[H])O1,0.8381
train_8071,[H]C([H])([H])C#CC#C[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],1.5798
train_8072,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]2(C#N)C1([H])[H],4.3995
train_8073,[H]C([H])([H])O[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.9357
train_8074,[H]C#C[C@]([H])(OC([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],1.7838
train_8075,[H]C#C[C@]([H])(C([H])([H])[H])[C@]([H])(C#C[H])C([H])([H])O[H],1.1821
train_8076,[H]C([H])([H])[C@H]1[C@H]2C([H])([H])[C@@]3([H])C([H])([H])[C@@]([H])(C1([H])[H])[C@@]23[H],0.5308
train_8077,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],0.1822
train_8078,[H]N(C([H])([H])C#N)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],4.3653
train_8079,[H]O/N=C(\C([H])([H])[H])[C@@]1(C([H])([H])C([H])([H])[H])N([H])C1([H])[H],1.314
train_8080,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])O1,2.094
train_8081,[H][N-]C1OC([H])([H])[C@]2([H])[N@H+]1[C@]2([H])C#N,4.7053
train_8082,[H]C1([H])C(=O)C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],2.9894
train_8083,[H]OC([H])([H])C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])N([H])[C@]3([H])[C@@]21[H],3.1793
train_8084,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[C@]1([H])N([H])C1([H])[H],2.122
train_8085,[H]C(=O)C([H])([H])O[C@]1([H])C(=O)N([H])C1([H])[H],4.8636
train_8086,[H]C1=NOC(OC([H])([H])C#N)=N1,2.2323
train_8087,[H]N1C(=O)C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],3.8906
train_8088,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@@]12[H],2.9359
train_8089,[H]C#C[C@]1([H])O[C@]2([H])C([H])([H])[C@]([H])(O[H])[C@]12[H],0.8486
train_8090,[H]C1=C(C([H])([H])[H])OC(C#N)=N1,5.4941
train_8091,[H]C#C[C@]1(C([H])([H])C([H])([H])[H])OC([H])([H])C([H])=C1[H],1.5513
train_8092,[H]C(=O)O[C@@]([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],4.302
train_8093,[H]C([H])([H])[N@@H+]1[C@]([H])(C#N)[C@]2([H])C([H])([H])[C@]12[H],3.4758
train_8094,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])OC1=O,2.913
train_8095,[H]C(=O)C([H])([H])[N@H+](C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],3.4093
train_8096,[H][N-]C1=C(N([H])[H])N=C(O[H])NO1,1.8734
train_8097,[H]OC1([C@](O[H])(C([H])=O)C([H])([H])[H])C([H])([H])C1([H])[H],1.7102
train_8098,[H][N-]C1OC([H])([H])[C@]([H])(O[H])[C@]1([H])C#N,4.7982
train_8099,[H][C+]1[NH2+][C@]2([H])[C@]([H])(O1)[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.421
train_8100,[H]C#C[C@]([H])(O[H])C(=O)O[C+]([H])[N-][H],1.8267
train_8101,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]13[H],0.0598
train_8102,[H]C([H])([H])C([H])([H])C([H])([H])[NH+]1[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],0.9862
train_8103,[H]C#CC([H])([H])C([H])([H])[C@@]([H])(C#C[H])C([H])([H])C([H])([H])[H],0.858
train_8104,[H]C(=O)OC1=NN(C([H])([H])[H])C([H])=N1,6.494
train_8105,[H]C#C[C@@]1(O[H])C([H])([H])C(=O)N([H])C1([H])[H],4.7203
train_8106,[H]C#C[C@@]1(C(=O)C([H])([H])[H])OC1([H])[H],1.9352
train_8107,[H]C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],4.5218
train_8108,[H]N1[C@@]2(C([H])([H])C([H])([H])[C@@]3([H])O[C@@]23[H])[C@@]1([H])C([H])([H])[H],0.9494
train_8109,[H]C1([H])O[C@]2([H])O[C@@]1([H])C([H])([H])[C@@]1([H])O[C@@]21[H],2.4864
train_8110,[H]C1=C([H])[C@@]2([H])[C@@]([H])(C1=O)C([H])([H])[C@]2([H])C([H])([H])[H],3.6855
train_8111,[H]N([H])C(=O)C(=O)C#CC([H])([H])[H],0.727
train_8112,[H]C1=NN([H])C([C@]2([H])OC2([H])[H])=C1C([H])([H])[H],2.7864
train_8113,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])=C([H])C(=O)[C@@]12[H],3.3317
train_8114,[H]N1[C@@]2([H])C(=O)C(=O)C([H])([H])C([H])([H])[C@@]12[H],5.5729
train_8115,[H]OC([H])([H])C1=C([H])C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])[H],2.5323
train_8116,[H]O[C@@]1(C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])O[C@]1([H])C2([H])[H],1.7555
train_8117,[H]C1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],1.2666
train_8118,[H]N1C([H])([H])[C@]12C([H])([H])OC21C([H])([H])C([H])([H])C1([H])[H],1.8529
train_8119,[H]O[C@]1([H])[C@]([H])([C@]([H])(O[H])C([H])([H])[H])[N@@H+]2C([H])([H])[C@@]21[H],2.2613
train_8120,[H]C(=O)N(C(=O)C(=O)N([H])[H])C([H])([H])[H],3.0571
train_8121,[H]OC([H])([H])C1=C([H])C(=O)OC([H])([H])C1([H])[H],6.5863
train_8122,[H]C1([H])[C@]2([H])[N@H+]3[C@]4([H])[C@@]5([H])O[C@@]5([H])[C@@]31[C@]24[H],0.7506
train_8123,[H]OC1=NC([H])=C([H])C(=O)C([H])=C1[H],3.3678
train_8124,[H]OC([H])([H])C(=O)N1C([H])([H])C([H])=C([H])C1([H])[H],4.7803
train_8125,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])C([H])([H])[C@]23[H],0.0341
train_8126,[H]OC([H])([H])C1=NC(C([H])([H])[H])=C(N([H])[H])N1[H],2.4149
train_8127,[H]C(=O)[C@@]1([H])O[C@@]1([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],3.0341
train_8128,[H]C1=NN([H])C(C([H])([H])[C@]2([H])N([H])C2([H])[H])=C1[H],3.5275
train_8129,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@](C([H])=O)(C([H])([H])[H])C1([H])[H],3.765
train_8130,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]12C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C2([H])[H],0.1594
train_8131,[H]C1=C(C([H])([H])C#N)C([H])([H])N([H])C1=O,2.9222
train_8132,[H]OC([H])([H])[C@@]([H])(C#N)N([H])C([H])([H])C([H])([H])[H],3.5068
train_8133,[H]ON[C@@H]1C([H])([H])[C@@]2(C([H])([H])[H])N([H])[C@@]12C([H])([H])[H],2.3818
train_8134,[H]C1=C([H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C1=O,4.9326
train_8135,[H]C(=O)[C@]12O[C@@]1([H])C([H])([H])[C@@]1([H])O[C@@]21[H],3.2869
train_8136,[H][N-]C1OC([H])=NOC1=O,4.6465
train_8137,[H]C1=C([H])N([H])C(OC(=O)N([H])[H])=C1[H],2.6942
train_8138,[H]C1=N[N+]([H])=C2/N=C(/C([H])([H])[H])[C+]([H])N12,1.5133
train_8139,[H]C1([H])[N@H+]2[C@@]3([H])C([H])([H])[C@]2(C1([H])[H])[C@]1([H])O[C@]31[H],1.5233
train_8140,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C#N)C(=O)N([H])[H],6.4485
train_8141,[H]O[C@@]1([H])C([H])([H])O[C@]2([H])C([H])([H])C([H])([H])[C@@]1([H])C2([H])[H],1.7003
train_8142,[H]N(C(=O)C([H])([H])[H])[C@@]([H])(C#N)C([H])([H])C([H])([H])[H],3.99
train_8143,[H]C1=C([H])[C@@]2([H])[N@H+]3[C@]1([H])[C@@]([H])(C#N)[C@]32[H],2.3203
train_8144,[H]C1=C([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@]2(C([H])([H])[H])C1=O,2.8278
train_8145,[H]C([H])([H])C([H])([H])N(C(=O)C#N)C([H])([H])C([H])([H])[H],5.2424
train_8146,[H]OC([H])([H])C([H])([H])[C@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.0572
train_8147,[H][C-]1[C@H]2C([H])([H])[C@]3([H])[C@@]2([H])[C@@]2(C([H])([H])[H])[C@]3([H])[C@@]12[H],1.4351
train_8148,[H]N([H])[C@]1([H])[C@@]2(C#N)N([H])[C@]1([H])C2([H])[H],3.6301
train_8149,[H]C(=O)N1C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],3.8738
train_8150,[H][N-]C(O[C@]1([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])[H],4.0455
train_8151,[H]C#CC1=NN(C([H])([H])[H])C(N([H])[H])=C1[H],3.9691
train_8152,[H]C1=C(NC([H])([H])[H])ONC(N([H])[H])=N1,2.112
train_8153,[H]O[C@@]([H])(C#N)[C@@]1(C([H])([H])[H])N([H])C1([H])[H],4.8254
train_8154,[H]OC([H])([H])[C@]12C(=O)[C@]([H])(OC1([H])[H])C2([H])[H],2.5831
train_8155,[H]C([H])([H])C#C[C@]1([H])[N@H+]2[C@@]([H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],1.7855
train_8156,[H][N-]C1O[C@]2([H])[C@@]1([H])[C@]1([H])C([H])([H])[C@@]12O[H],2.3655
train_8157,[H]O[C@]12C(=O)O[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[H],3.2857
train_8158,[H]C1([H])OC(=O)C(=O)N2C([H])([H])[C@@]21[H],6.1666
train_8159,[H]C1=C([H])N(C([H])([H])[H])C(C(=O)C([H])([H])[H])=C1[H],2.0022
train_8160,[H]C#C[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H],0.9479
train_8161,[H]C1=C([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C(=O)O1,4.6208
train_8162,[H]OC1=C([H])C(C([H])([H])[H])=C([H])C(C([H])([H])[H])=N1,1.401
train_8163,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.2889
train_8164,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],2.1907
train_8165,[H]C([H])([H])OC([H])([H])[C@]([H])(C#N)C([H])([H])C#N,6.7411
train_8166,[H]C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[H],0.2006
train_8167,[H]OC([H])([H])C1(OC([H])=O)C([H])([H])OC1([H])[H],1.9246
train_8168,[H]C([H])([H])C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])[H],3.1621
train_8169,[H]OC([H])([H])[C@]1([H])OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],2.8618
train_8170,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.0279
train_8171,[H]O/N=C(\C([H])([H])[H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],0.5033
train_8172,[H]C1=NC(=O)C([H])=C(C([H])([H])C([H])([H])[H])N1[H],7.9187
train_8173,[H]C#C[C@@](OC([H])([H])C([H])([H])[H])(C([H])=O)C([H])([H])[H],1.4969
train_8174,[H]N1C(=O)C([H])([H])[C@@]12C([H])([H])OC([H])([H])C2([H])[H],3.373
train_8175,[H]C([H])([H])OC([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C@@]21[H],2.2308
train_8176,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.3049
train_8177,[H]C#CC1=C(C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],1.4432
train_8178,[H]C#CC([H])=O,2.7824
train_8179,[H]C#C[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0602
train_8180,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@@]4([H])[C@]([H])([C@]42[H])[C@@]31[H],1.5023
train_8181,[H]O[C@]1([H])C2(C([H])([H])C2([H])[H])[C@]2([H])[N@@H+](C([H])([H])[H])[C@@]21[H],2.3566
train_8182,[H]C1=C([H])C([H])=C([C@@]2(C([H])([H])[H])OC2([H])[H])O1,2.0098
train_8183,[H][N-]C1OC([H])([H])[C@@]12C([H])([H])[C@]2([H])OC([H])([H])[H],2.1091
train_8184,[H]C#CC([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H],1.5751
train_8185,[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])O[C@@]2([H])[C@]13[H],2.58
train_8186,[H]N1C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],3.902
train_8187,[H]O[C@]1([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@]1([H])C([H])=O,4.3137
train_8188,[H][N-][C+]([H])O[C@@]([H])(C(=O)N([H])[H])C([H])([H])O[H],1.8713
train_8189,[H]OC1=C([H])N=C([H])C([H])=C1F,2.1644
train_8190,[H]C(=O)N(C([H])=O)C(=O)C#N,2.7895
train_8191,[H]OC([H])([H])C1=NN([H])C([H])=C1C([H])([H])[H],2.8671
train_8192,[H]N([H])C(=O)[C@]12O[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],4.1437
train_8193,[H]C1=NC(C([H])([H])[H])=C(N([H])[H])N=C1N([H])[H],2.4109
train_8194,[H]C(=O)C#C[C@]([H])(OC([H])=O)C([H])([H])[H],2.2942
train_8195,[H]C([H])([H])C([H])([H])[C@@]12C([H])([H])C(=O)C([H])([H])[C@]1([H])C2([H])[H],2.8816
train_8196,[H]C#C/C(C#CC([H])([H])[H])=N\O[H],0.8254
train_8197,[H]C(=O)C([H])([H])C([H])([H])C(=O)C#N,1.5328
train_8198,[H]C([H])([H])[C@@]12O[C@@]3([H])C([H])([H])[N@@H+](C1([H])[H])[C@@]3([H])C2([H])[H],0.8367
train_8199,[H]C1([H])O[C@@]23C([H])([H])[C@]2(C1([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H],1.2379
train_8200,[H]C1=C([H])C([H])([H])/C2=C(\N([H])[H])N([H])/C([H])=C\12,1.4511
train_8201,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]1(C#N)N([H])[H],4.6532
train_8202,[H]C([H])([H])O[C@@]12C([H])([H])C(=O)[C@]1([H])C([H])([H])C2([H])[H],3.2707
train_8203,[H]N1[C@]2([H])/C3=C(\C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]12[H],2.2241
train_8204,[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])C(=O)C([H])([H])[H],3.6914
train_8205,[H]C#C[C@@]([H])(C(=O)C([H])([H])C#N)C([H])([H])[H],5.5228
train_8206,[H]C(=O)O[C@]1([H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@@]31[H],2.9441
train_8207,[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],1.1351
train_8208,[H][N-]C1O[C@]2([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])=O,2.5899
train_8209,[H]C(=O)[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21C([H])([H])[H],3.6453
train_8210,[H]OC([H])([H])[C@]([H])(OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.0819
train_8211,[H]O[C@@]1(C([H])([H])[H])C([H])([H])N([H])C(=O)[C@]1([H])C([H])([H])[H],4.178
train_8212,[H]C#CC([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.9644
train_8213,[H]C1([H])O[C@@]2([H])[C@@]3([H])[N@H+]4C([H])([H])[C@]1(C4([H])[H])[C@]32[H],1.9627
train_8214,[H]C1=NC(=O)N([H])C(N([H])C([H])([H])[H])=C1[H],8.4733
train_8215,[H]/N=C(\N([H])C([H])=O)[C@@]1(C([H])([H])[H])OC1([H])[H],3.4223
train_8216,[H]N(C(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H],3.8012
train_8217,[H]C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]13[H],0.1
train_8218,[H]N([H])C(=O)C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])OC1([H])[H],2.9625
train_8219,[H][N-]C(OC([H])([H])C#N)OC([H])([H])C([H])([H])[H],2.7791
train_8220,[H]O[C@]1([H])[C@@]2([H])C3(C([H])([H])C3([H])[H])[C@]1([H])[C@@]2([H])O[H],2.7187
train_8221,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]1([H])O[C@]12[H],1.9363
train_8222,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@]21[H],1.6078
train_8223,[H]C1([H])C([H])([H])C1([H])O[C@@]1([H])[C@@]2([H])C([H])([H])O[C@@]12[H],1.5494
train_8224,[H][N-]C1O[C@]([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],2.7031
train_8225,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C([H])([H])[C@]2([H])OC2([H])[H])O1,1.8898
train_8226,[H]O[C@@]12C(=O)O[C@]1([H])C([H])([H])C2([H])[H],3.0345
train_8227,[H]OC([H])([H])[C@]12[N@@H+]3C([H])([H])[C@H]([C-]([H])C1([H])[H])[C@@]32[H],1.0026
train_8228,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])[C@@]2([H])C#N,4.4187
train_8229,[H]C([H])([H])C1(C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])C1=O,1.0508
train_8230,[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]23[H],1.7821
train_8231,[H]C1([H])[C@]2([H])[N@@H+]3[C@@]1([H])C([H])([H])[C@@]32[H],1.6922
train_8232,[H]O[C@@]12[C@@]3([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]32C([H])([H])[H],0.9018
train_8233,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@]31[H],2.6448
train_8234,[H]N([H])C(=O)[C@]([H])(C#N)N([H])C([H])([H])[H],3.0603
train_8235,[H]C1([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O1)C2([H])[H],1.9631
train_8236,[H]C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],2.9305
train_8237,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.345
train_8238,[H]C1=[N+]([H])/C2=N/C(N([H])[H])=N\N2N1,3.9053
train_8239,[H]C(=O)O[C@@]1([H])OC([H])([H])C([H])([H])C([H])=C1[H],5.104
train_8240,[H]C1=C(C(=O)C([H])([H])[H])N([H])C([H])=C1N([H])[H],4.4148
train_8241,[H]C(=O)[C@@]12O[C@@]3(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]32[H],3.1177
train_8242,[H]OC([H])([H])[C@]1([H])[C@@H]2[C-]([H])C([H])([H])[N@H+]3[C@]2([H])[C@]31[H],1.6547
train_8243,[H]O[C@]1([H])C([H])([H])[C@]([H])(N(C([H])=O)C([H])([H])[H])C1([H])[H],2.651
train_8244,[H]C(=O)[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])C([H])([H])C3([H])[H],2.9052
train_8245,[H]C#C[C@]12C([H])([H])[C@]3([H])[C@@]1([H])[C@]3([H])C2([H])[H],0.7528
train_8246,[H]OC1=NOC2=C1C([H])([H])C([H])([H])C2([H])[H],2.3714
train_8247,[H]C1([H])[C@]2([H])[C@]([H])(C#N)OC(=O)[C@]12[H],4.6465
train_8248,[H]O[C@@]1([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]21[H],1.1086
train_8249,[H]ON[C@@H]1[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])([H])[C@@]12[H],1.1132
train_8250,[H][N-]C1=C(N([H])[H])N=C([H])N=[N+]1[H],1.3003
train_8251,[H]C1=NN([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])[H],2.6821
train_8252,[H]O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C#N,1.9866
train_8253,[H]ONC1C([H])([H])[C@@]2([H])C([H])=C([H])[C@]1([H])C2([H])[H],0.9137
train_8254,[H]C1([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@]1([H])[C@]21OC1([H])[H],2.7472
train_8255,[H]C([H])(C#N)C([H])([H])[C@]1([H])C([H])([H])O[C@]1([H])C([H])([H])[H],3.4176
train_8256,[H]N1[C@@]2(C#N)C([H])([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]13[H],4.744
train_8257,[H]C(=O)[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],1.7315
train_8258,[H]C1=C([H])OC(C#N)=N1,4.7347
train_8259,O=C1ON=C(F)OC1=O,2.2217
train_8260,[H]C(=O)[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[H],3.1011
train_8261,[H]O[C@]12[C@]3([H])[C@]4(C([H])([H])[H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]34[H],1.2882
train_8262,[H]C1([H])O[C@]2([H])[C@@]1([H])C(=O)[C@@]21OC1([H])[H],2.1033
train_8263,[H]C#CC([H])([H])OC([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H],0.6604
train_8264,[H]C([H])([H])C([H])([NH2+]C1ON=NO1)C([H])([H])[H],1.6781
train_8265,[H]C1([H])N(C(=O)C#N)C([H])([H])C1([H])[H],5.5793
train_8266,[H]C1=C([H])C2=C(O1)N([H])/C(N([H])[H])=C\2[H],1.7137
train_8267,[H][N-][C+]([H])OC1=NC([H])=C([H])N=C1[H],2.8961
train_8268,[H]C([H])([H])[C@]12OC(=O)[C@]3([H])C14([H])OC324[H],2.5823
train_8269,[H]C1=NC(OC([H])([H])[H])=NC(F)=N1,3.2132
train_8270,[H]C#CC([H])([H])C(=O)N([H])/C([H])=N/C([H])([H])[H],1.6807
train_8271,[H]O[C@]1([H])[C@@]2([H])N([H])[C@]1([H])[C@]2([H])O[H],3.1725
train_8272,[H]O[C@@]1([H])/C([H])=C(/[H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]12[H],2.9355
train_8273,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]32[H],1.4931
train_8274,[H]C1=C2N(N=N1)C([H])([H])[C@@]1([H])N([H])[C@@]21[H],6.109
train_8275,[H]ON[C@@H]1C([H])([H])C(=O)C([H])([H])C1([H])[H],2.1549
train_8276,[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C#N,5.1187
train_8277,[H]OC1=C([H])C(N([H])[H])=C([H])C(C([H])([H])[H])=N1,2.5823
train_8278,[H]C1([H])C(=O)C([H])([H])[C@@]2([H])[C@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],3.0129
train_8279,[H]C#CC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],3.6246
train_8280,[H]C(=O)[C@]1([H])[C@]2([H])C(=O)O[C@@]21C([H])([H])[H],4.2335
train_8281,[H]O[C@]([H])(C([H])([H])[H])C1(C#N)C([H])([H])N([H])C1([H])[H],2.5084
train_8282,[H]C(=O)[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@@]21[H],2.9197
train_8283,[H][N-][C@@H]1[N@H+]2C([H])([H])[C@@]2([H])[C@]12OC2([H])[H],3.3626
train_8284,[H]C([H])([H])[C@]12C([H])([H])[N@H+]3[C@]4(C([H])([H])[H])[C@@]3([H])[C@@]1([H])[C@]24[H],1.5768
train_8285,[H]C(=O)[C@@]12O[C@]1(C([H])([H])[H])C([H])=C([H])C2([H])[H],3.5831
train_8286,[H][C+]([NH2+]C([H])([H])C#N)OC(=O)N([H])[H],4.8907
train_8287,[H]C1=NC(C(=O)C([H])([H])[H])=C(N([H])[H])N1[H],4.7586
train_8288,[H]N([H])C(=O)[C@@]1([H])N([H])[C@@]1([H])C#N,4.3797
train_8289,[H]C#C[C@@]1(O[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.0083
train_8290,[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])=O,1.3133
train_8291,[H][N-]C1=C([H])NOC([H])=C1OC([H])([H])[H],1.9221
train_8292,[H]OC([H])([H])[C@@]1(O[H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],1.9752
train_8293,[H]C1=C([H])[C@]2([H])N([H])C(=O)O[C@]2([H])C1([H])[H],5.0066
train_8294,[H]C#CC1(N([H])C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],3.2196
train_8295,[H]C(=O)[C@]12N([H])[C@@]1([H])C(C([H])([H])[H])=C([H])C2([H])[H],2.6863
train_8296,[H]/C1=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C1([H])[H],2.877
train_8297,[H][N-]C1O[C@@]2([H])C([H])([H])N([H])[C@@]12[H],3.5174
train_8298,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C123,0.0816
train_8299,[H]C([H])([H])C([H])([H])[C@]1([H])C2(C([H])([H])OC2([H])[H])[C@]1([H])C([H])([H])[H],2.0173
train_8300,[H]OC([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],1.3735
train_8301,[H]C1([H])OC(=O)C([H])([H])C1([H])[H],4.3159
train_8302,[H]OC([H])([H])C([H])(OC(=O)N([H])[H])C([H])([H])O[H],2.5178
train_8303,[H]OC([H])([H])C1=NC(C([H])([H])[H])=NC([H])=N1,2.1705
train_8304,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@@]12[H],1.053
train_8305,[H]OC1=NC([H])=C(F)C([H])=N1,1.561
train_8306,[H]C(=O)[C@]1([H])OC([H])([H])[C@]1(C([H])=O)C([H])([H])[H],3.4575
train_8307,[H]C1=C(C([H])([H])C#CC([H])([H])[H])C([H])([H])OC1([H])[H],1.7468
train_8308,[H]C#C[C@@]1([H])[N@H+]2C([H])([H])[C@@]2([H])[C@]12OC2([H])[H],2.4029
train_8309,[H]N1[C@]2([H])C([H])([H])[C@@]3(OC3([H])[H])[C@]12[H],1.5242
train_8310,[H]OC1(C([H])([H])C#CC#N)C([H])([H])C1([H])[H],4.3214
train_8311,[H]C1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],0.1615
train_8312,[H]C([H])([H])[N@H+]1C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],1.9872
train_8313,[H]C1([H])[C@]2([H])[C@]3([H])[C@]4([H])O[C@@]1([H])[C@@]2([H])[C@@]43[H],1.4369
train_8314,[H]C1=C([H])C(=O)N=C(F)O1,4.7406
train_8315,[H][C+]([NH2+]C([H])([H])[H])O[C@]([H])(C#CC([H])([H])[H])C([H])([H])[H],3.3012
train_8316,[H]O[C@]([H])(C(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])OC1([H])[H],3.6055
train_8317,[H]O[C@]1([H])C2=NN([H])N=C2C([H])([H])C1([H])[H],1.4334
train_8318,[H]/N=C(\[H])N([H])C(=O)C([H])([H])O[C+]([H])[N-][H],3.6354
train_8319,[H]N1C(=O)[C@@]([H])([NH+](C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.8654
train_8320,[H]O[C@@]12C(=O)[C@@]3([H])[C@]1([H])[C@@]3([H])C([H])([H])C2([H])[H],3.0335
train_8321,[H]C1=NC(OC([H])([H])[H])=C(C([H])([H])[H])N1C([H])([H])[H],2.8556
train_8322,[H]OC([H])([H])C1=C([H])[C@]([H])(C#N)N([H])C1([H])[H],4.7323
train_8323,[H]C([H])([H])[C@]1([H])C([H])([H])O[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],1.4592
train_8324,[H]C1([H])C([H])([H])C1([H])[C@]1([H])[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],0.1968
train_8325,[H][N-]C1OC([H])([H])[C@@]1(N([H])[H])C([H])([H])C#N,4.4891
train_8326,[H]O[C@]1([H])C([H])=C(C([H])([H])[H])C(=O)OC1([H])[H],4.4109
train_8327,[H]C([H])([H])[C@@]1([H])C(=O)N2C([H])([H])[C@]21C([H])([H])[H],4.1132
train_8328,[H]N1C([H])([H])C(=O)[C@]1([H])C([H])([H])[C@]1([H])OC1([H])[H],1.9427
train_8329,[H]O[C@]1([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C1([H])[H],2.7863
train_8330,[H]O[C@@]1([H])C(=O)[C@]2(C([H])([H])[H])C([H])([H])[C@@]1([H])C2([H])[H],2.2265
train_8331,[H]OC1=NC(N([H])[H])=C(C([H])=O)N1[H],3.6452
train_8332,[H]C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,3.7471
train_8333,[H]N1C(=O)C([H])([H])[C@]1([H])[C@]1([H])OC1([H])[H],4.6375
train_8334,[H]OC1=C([H])N=C(F)C([H])=C1N([H])[H],4.1819
train_8335,[H][N-][C+]([H])O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]21C([H])([H])[H],3.475
train_8336,[H]O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],2.9309
train_8337,[H]C([H])([H])C([H])([H])[C@]12O[C@]3([H])C([H])([H])[N@H+](C1([H])[H])[C@]23[H],0.7953
train_8338,[H]C(=O)C([H])([H])C1=NN=C([H])N=C1[H],1.9074
train_8339,[H]N([H])C1[NH2+][C@@]([H])(C#N)[C@]2([H])[N@H+]1C2([H])[H],5.0655
train_8340,[H]/C1=C(\[H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],0.3537
train_8341,[H]C1=NC(C(=O)C([H])([H])[H])=NO1,3.769
train_8342,[H]OC1=C([H])N(C([H])([H])[H])C(N([H])[H])=N1,3.1072
train_8343,[H]C#CC(=O)N(C([H])([H])[H])C([H])([H])C([H])=O,3.9172
train_8344,[H]C([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@]1([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],1.3706
train_8345,[H]C#CC(=O)C1([H])C([H])([H])[NH+](C([H])([H])[H])C1([H])[H],2.2796
train_8346,[H]O[C@]([H])(C#N)C([H])([H])C([H])([H])OC([H])=O,2.7708
train_8347,[H]C([H])([H])N1C(=O)[C@]2([H])C([H])([H])[C@@]1(C([H])([H])[H])C2([H])[H],3.8991
train_8348,[H]N1[C@@]([H])(C#N)[C@@]2([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],5.1436
train_8349,[H]OC1=NC(C([H])=O)=C(C([H])([H])[H])O1,3.6532
train_8350,[H]OC1=C([H])N(C([H])([H])C([H])([H])[H])C(=O)O1,3.0477
train_8351,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])N2C(=O)C([H])([H])[C@]21[H],3.9285
train_8352,[H]ON[C@H]1C([H])([H])[N@@H+]2C([H])([H])C([H])([H])[C@]12C([H])([H])[H],1.0519
train_8353,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])O[C@]3([H])[C@]12[H],1.9204
train_8354,[H]C(=O)[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H],1.4986
train_8355,[H][N-]C1=C(NC([H])([H])[H])N([H])C([H])([H])C([H])([H])O1,3.7265
train_8356,[H]C(=O)C(=O)C([H])([H])C([H])([H])C(=O)N([H])[H],4.2065
train_8357,[H]C1([H])O[C@@]2([H])[C@@]3([H])C(=O)[C@]1([H])[C@@]23C([H])([H])[H],3.6849
train_8358,[H]OC1=C(C([H])([H])[H])N(C([H])=O)C([H])=C1[H],2.706
train_8359,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.372
train_8360,[H]N([H])[C@@]([H])(C#N)[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],4.4818
train_8361,[H]C#CC([H])([H])C1=NC(C([H])([H])[H])=NO1,1.3865
train_8362,[H]/N=C(/OC([H])([H])[H])N1N=NN=N1,3.8768
train_8363,[H]C1=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])/C(C([H])([H])[H])=C\1[H],0.5781
train_8364,[H]N1C([H])([H])[C@@]12C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],4.2307
train_8365,[H][N-]C1N([H])[C@@]2([H])C([H])([H])O[C@@]12C([H])=O,4.6754
train_8366,[H]C1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]23[H],0.1666
train_8367,[H]N1C(=O)[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]1([H])[C@@]23[H],3.7803
train_8368,[H]O[C@]12C([H])([H])OC([H])([H])[C@@]13N([H])[C@]2([H])C3([H])[H],1.5702
train_8369,[H]C#C[C@]([H])(O[H])C123OC1([H])(C2([H])[H])C3([H])[H],1.9944
train_8370,[H]OC([H])([H])[C@]12[C@@]3([H])[N@@H+]4[C@@]3([H])C([H])([H])[C@@]1([H])[C@@]42[H],0.8589
train_8371,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])O[C@@]12C([H])([H])[H],1.3058
train_8372,[H]N1C(=O)C([H])([H])C2(C1=O)C([H])([H])C2([H])[H],2.1684
train_8373,[H]O[C@]1([H])C([H])([H])[C@]1(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],3.6102
train_8374,[H]C(=O)[C@@]12C3(C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])C2([H])[H],2.9897
train_8375,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]12OC([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.1889
train_8376,[H][N-][C@H]1OC([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])=C1[H],2.2808
train_8377,[H]C1([H])OC([H])([H])[C@]2(C#N)C([H])([H])[C@@]1([H])C2([H])[H],3.9525
train_8378,[H]O[C@]1([H])C([H])([H])[C@]2(N([H])C2([H])[H])C1([H])[H],1.2634
train_8379,[H]C([H])([H])C1(C([H])([H])[H])[N@@H+]2C([H])([H])[C@]2([H])C(=O)C1([H])[H],2.5314
train_8380,[H]N(C(=O)[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H],3.1677
train_8381,[H]C(=O)[C@]1([H])C([H])([H])OC([H])([H])[C@]1([H])OC([H])([H])[H],2.8588
train_8382,[H]O[C@@]1(C([H])([H])[H])C([H])=C([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H],2.3769
train_8383,[H]N(C1=NON=C1C([H])([H])[H])C([H])([H])[H],4.8762
train_8384,[H]N1[C@]([H])(C([H])([H])OC([H])([H])[H])[C@]1([H])C(=O)C([H])([H])[H],2.9563
train_8385,[H]C([H])([H])[C@]12OC(=O)[C@@]1([H])[C@@]1([H])O[C@@]21[H],5.3993
train_8386,[H]C(=O)N1C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H],3.7956
train_8387,[H]ON[C@H]1[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]1([H])[C@@]2([H])C([H])([H])[H],1.1039
train_8388,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])O[C@@]2([H])C([H])([H])[C@@]12[H],1.7352
train_8389,[H]C#CC([H])([H])[C@@]([H])(C#N)C([H])([H])C([H])([H])O[H],3.0463
train_8390,[H]C1([H])O[C@@H]2[NH2+]C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]21[H],3.6855
train_8391,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.2224
train_8392,[H]C#CC1=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H],1.8335
train_8393,[H]N1[C@]2([H])C([H])([H])O[C@@]3([H])C([H])([H])O[C@]2([H])[C@@]13[H],1.76
train_8394,[H]C1=C(N([H])[H])OC(C([H])([H])OC([H])([H])[H])=N1,2.5937
train_8395,[H]C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])[H],1.3218
train_8396,[H]C1=N[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C#N)O1,3.4144
train_8397,[H]O[C@]([H])(C([H])=O)C([H])([H])[C@]1([H])N([H])C1([H])[H],2.7555
train_8398,[H]C1=NN([H])C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=N1,3.0132
train_8399,[H]C([H])([H])[C@]1([H])C(=O)O[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],4.2901
train_8400,[H]C#CC([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],1.1029
train_8401,[H]C#CC#C[C@]([H])(C#N)N([H])C([H])([H])[H],2.8296
train_8402,[H]C#C[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.8161
train_8403,[H]OC([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.4407
train_8404,[H]C1=C([H])C([H])=C2C([H])([H])C([H])([H])[C@]2([H])C([H])=C1[H],0.6698
train_8405,[H]C1=NN2C(=N1)OC([H])([H])C([H])([H])C2([H])[H],4.7152
train_8406,[H]OC([H])([H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.345
train_8407,[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C#N,3.677
train_8408,[H]C#C[C@@]([H])(C1=C([H])C([H])=NN1[H])C([H])([H])[H],2.6061
train_8409,[H]OC([H])([H])[C@]12N([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],2.9338
train_8410,[H]O[C@]1([H])C([H])([H])[C@]1(C#CC([H])=O)C([H])([H])[H],4.1278
train_8411,[H]OC1=NN(C([H])=O)C(C([H])([H])[H])=N1,5.0318
train_8412,[H]C1=N[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])O1)[C@@]2([H])C([H])([H])[H],2.1482
train_8413,[H]OC1(C2=NOC([H])=N2)C([H])([H])C1([H])[H],1.7114
train_8414,[H]C(=O)C1=NC(N([H])[H])=C([H])N=C1[H],3.5435
train_8415,[H]C#CC([H])([H])[C@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.9378
train_8416,[H]C1([H])C([H])([H])C1([H])C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21[H],1.6742
train_8417,[H]C#C[C@]1([H])N([H])[C@]1([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],1.538
train_8418,[H]C([H])([H])O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.9186
train_8419,[H]C(=O)[C@]12O[C@@]1([H])C(=O)C([H])=C2[H],0.6724
train_8420,[H]C1([H])N2C(=O)OC([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],5.1536
train_8421,[H]C1=NC(C([H])([H])C([H])([H])[H])=NC([H])=C1N([H])[H],3.204
train_8422,[H]O[C@@]1([H])[C@@]2(C(=O)N([H])[H])N([H])[C@]1([H])C2([H])[H],3.2106
train_8423,[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.062
train_8424,[H]C([H])([H])N1C(=O)[C@]2(OC2([H])[H])C1([H])[H],4.0634
train_8425,[H][N-]C(OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],2.5013
train_8426,[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])OC1([H])[H],2.49
train_8427,[H]OC([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],2.1241
train_8428,[H]N1C([H])([H])[C@@]2([H])OC(=O)C([H])([H])[C@@]12[H],5.1022
train_8429,[H]C#C[C@]1([H])C([H])([H])N([H])C(=O)C([H])([H])C1([H])[H],3.2335
train_8430,[H]C1([H])C([H])([H])[C@]23C([H])([H])[N@@H+]4[C@@]5([H])[C@]([H])([C@]52[H])[C@]413,1.6592
train_8431,[H]C(=O)C(=O)C([H])([H])C([H])([H])C#N,3.1455
train_8432,[H]N1[C@]2(C([H])([H])C([H])([H])[H])C(=O)[C@@]1(C([H])([H])[H])C2([H])[H],3.3086
train_8433,[H]N1C(=O)C(=O)C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],5.6591
train_8434,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])OC(=O)C1([H])[H],3.985
train_8435,[H]O[C@@]1([H])C(=O)C([H])([H])[N@H+](C([H])([H])[H])[C@@]1([H])C([H])([H])[H],2.3973
train_8436,[H]C#CC1=C([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.9688
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train_8523,[H]C1=C([H])N([H])C([H])=C1C(=O)C#N,6.6911
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train_8541,[H]C(=O)[C@H]1[C@H]2C([H])([H])[N@H+]3[C@@]([H])(C1([H])[H])[C@@]23[H],3.095
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train_8550,[H]C#C[C@]([H])(O[H])C1([H])C([H])([H])C1([H])[H],1.265
train_8551,[H]C(=O)N([H])[C@]1([H])[C@]2([H])C([H])=C([H])[C@@]1([H])N2[H],2.9109
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train_8556,[H]C#CC([H])([H])C([H])([H])[C@@]1([H])N([H])[C@@]1([H])C#N,4.8268
train_8557,[H][N-]C1OC([H])([H])[C@]23C([H])([H])O[C@]12C3([H])[H],4.0011
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train_8562,[H]C(=O)[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])O1,3.5387
train_8563,[H][C+]1[NH2+][C@]23C([H])([H])[C@]([H])(C2([H])[H])[C@]3([H])O1,1.5657
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train_8573,[H]O[C@@]12C(=O)C([H])([H])O[C@]1(C([H])([H])[H])C2([H])[H],1.4213
train_8574,[H]C1([H])[N@@H+]2C([H])([H])[C@]34C([H])([H])[C@]([H])(C3([H])[H])[C@]4([H])[C@@]21[H],1.3826
train_8575,[H]N1C([H])([H])[C@]1([H])C#CC#CC([H])([H])[H],1.9956
train_8576,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C1=NC([H])=NN1[H],4.2207
train_8577,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]3([H])O[C@]3([H])[C@@]21[H],0.7568
train_8578,[H]C1([H])O[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,1.0904
train_8579,[H]N([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.4258
train_8580,[H][C+]1[NH2+]C([H])([H])[C@]2(C([H])([H])[H])[N@H+]1[C+]([H])[NH2+]C2([H])[H],1.1269
train_8581,[H]C([H])([H])[NH2+]C1OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.9874
train_8582,[H]N1C(=O)N2C([H])([H])[C@]2([H])C([H])([H])C1=O,3.3373
train_8583,[H]N1C(=O)[C@]23C([H])([H])[N@H+](C2([H])[H])[C@]3([H])C1([H])[H],2.4793
train_8584,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@@]([H])(C([H])=O)[C@]21[H],3.549
train_8585,[H]C([H])([H])C1(C([H])([H])[H])O[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.4532
train_8586,[H]C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]1(C#N)C2([H])[H],4.5218
train_8587,[H]C(=O)N1C([H])([H])[C@@]2([H])C(=O)C([H])([H])[C@@]12[H],3.6683
train_8588,[H]C1=C(C([H])([H])[H])[C@]2([H])OC([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],1.6401
train_8589,[H]O[C@@]12C(C([H])([H])[H])=C([H])[C@@]([H])(C([H])([H])C1([H])[H])C2([H])[H],1.4728
train_8590,[H]C1([H])C(=O)O[C@]2([H])C34([H])OC123C4([H])[H],4.8276
train_8591,[H]C1=C([H])[C@]2([H])O[C@@]1([H])C([H])([H])C21C([H])([H])C1([H])[H],1.589
train_8592,[H]C#C[C@@](O[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.1218
train_8593,[H]O[C@@]12C(=O)[C@@]3([H])[C@]1([H])[C@@]3([H])C([H])=C2[H],2.874
train_8594,[H]C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.9463
train_8595,[H]C#CC1=N[N+]([H])=NN=C1[N-][H],2.5602
train_8596,[H]ONC1C([H])([H])[C@]2([H])O[C@@]1([H])[C@@]2([H])O[H],1.0886
train_8597,[H]C1([H])[C@]2([H])[N@H+]3[C@]4(C#N)[C@@]3([H])[C@@]1([H])[C@]24[H],5.1013
train_8598,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])C([H])=O,4.7211
train_8599,[H]C#CC1=C(C([H])([H])[H])C(N([H])[H])=NN1[H],1.3651
train_8600,[H]OC([H])([H])C1(C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],4.1714
train_8601,[H]C#C[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.6217
train_8602,[H]C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],2.8542
train_8603,[H]C1=NC(F)=C(N([H])C([H])([H])[H])C([H])=C1[H],3.5966
train_8604,[H]C1=NOC(C(=O)C#N)=N1,2.8012
train_8605,[H][C+]([NH2+]C1(C([H])([H])[H])C([H])([H])OC1([H])[H])OC([H])([H])[H],3.3132
train_8606,[H]C1=C2C(=C([H])N1[H])[C@]1([H])O[C@@]2([H])C1([H])[H],2.8293
train_8607,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])OC(=O)[C@@]1([H])C([H])([H])[H],4.2745
train_8608,[H]C1=C2C([H])([H])C([H])([H])[C@]2([H])OC([H])([H])C([H])([H])C1([H])[H],1.2006
train_8609,[H]C(=O)[C@]12O[C@@]1(C([H])([H])[H])[C@]1([H])N([H])[C@]21[H],4.159
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train_8611,[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])C1([H])C([H])([H])C1([H])[H],0.5367
train_8612,[H][C+]([NH2+]C([H])(C([H])([H])[H])C([H])([H])[H])OC(=O)C([H])([H])[H],0.4846
train_8613,[H]C(=O)N([H])[C@]1([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],3.3326
train_8614,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(C#N)C1([H])[H],4.4839
train_8615,[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H],4.5407
train_8616,[H]C#C[C@@]1(O[H])C(=O)OC1([H])[H],3.286
train_8617,[H]N([H])C(=O)[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C2([H])[H],3.0881
train_8618,[H]N1C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1(C#N)C2([H])[H],4.84
train_8619,[H]C#C[C@]([H])(O[H])C([H])([H])[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],3.7289
train_8620,[H]OC([H])([H])[C@@]1([H])N([H])[C@@]2([H])C(=O)N([H])[C@@]12[H],3.7095
train_8621,[H]C([H])([H])C([H])([H])[C@@]12[N@H+]3[C@]1([H])[C@]1(C([H])([H])[H])[C@@]3([H])[C@]21[H],1.8815
train_8622,[H]C1=C([H])[C@@]2([H])[C@@]3([H])[C@]4(C1([H])[H])C([H])([H])[C@@]3([H])[C@]24[H],0.2252
train_8623,[H]C#C[C@@]([H])(C#CC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.6766
train_8624,[H]C1([H])C([H])([H])C12[C@@]1([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],0.1599
train_8625,[H]C1=C(C([H])([H])[H])OC(N(=O)=O)=N1,5.6775
train_8626,[H]O[C@]1([H])[C@]([H])(C#N)C([H])([H])[C@]1([H])OC([H])([H])[H],4.967
train_8627,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.6695
train_8628,[H]N1C(=O)[C@]2(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],3.6755
train_8629,[H]C#CC([H])([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.9487
train_8630,[H]O[C@@]12C(=O)[C@@]3([H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]32[H],2.498
train_8631,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]12[H],1.0048
train_8632,[H]O[C@]12C3([H])[N@@H+](C3(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C2([H])[H],2.6097
train_8633,[H]C1([H])C([H])([H])C12[C@]([H])(C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[H],1.4853
train_8634,[H]N1[C@@]2(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],2.8305
train_8635,[H]O[C@@]1([H])C([H])=C([H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C1([H])[H],1.8654
train_8636,[H]C(=O)O[C@@H]([NH2+]C([H])([H])[H])C([H])([H])C#N,4.2174
train_8637,[H][N-]C1OC([H])([H])[C@]1([H])C#CC([H])([H])O[H],1.6526
train_8638,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])O[C@]21[H],1.0645
train_8639,[H]C1=C2C([H])([H])OC([H])([H])[C@@]2([H])[N@H+]2C([H])([H])[C@@]12[H],1.7029
train_8640,[H][N-][C+]([H])OC1=C([H])N([H])C(=O)N1[H],3.8494
train_8641,[H]OC1([C@]2([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])C1([H])[H],1.1727
train_8642,[H]O[C@]12C([H])([H])[N@@H+]3[C+]([H])[NH2+][C@@]1(C([H])([H])[H])[C@@]32[H],1.4445
train_8643,[H][N-][C@H]1OC([H])([H])C([H])([H])C(=O)N([H])C1([H])[H],1.7057
train_8644,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.5002
train_8645,[H]OC1=NN(C([H])([H])[H])C([H])=C1C([H])([H])O[H],1.0429
train_8646,[H]C1=C([H])[C@@]2([H])O[C@]1([H])C(=O)[C@@]2([H])C([H])([H])[H],2.5357
train_8647,[H]O[C@]1([H])C(=O)C(N([H])[H])[NH2+][C@]1([H])C([H])([H])[H],1.5514
train_8648,[H]C#C[C@@]12C([H])([H])C([H])([H])O[C@]1([H])[C@]2([H])C([H])([H])[H],0.8066
train_8649,[H]N(C([H])([H])[H])[C@@]12[C@@H]([NH2+]C([H])([H])[H])O[C@]1([H])C2([H])[H],1.2372
train_8650,[H]C#C[C@@]12C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.0613
train_8651,[H][N-]C1O[C@]2([H])C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@]12[H],2.6548
train_8652,[H]C#C[C@]([H])(O[H])C1=NN([H])C([H])=C1[H],3.6437
train_8653,[H]O[C@]12C([H])([H])[C@@]1([H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@]12[H],1.9227
train_8654,[H]C(=O)C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.7814
train_8655,[H]C#CC(=O)N(C([H])([H])[H])C([H])([H])C#C[H],3.4859
train_8656,[H]C1([H])O[C@]2([H])[C@@]1([H])C(=O)C([H])([H])[C@]2([H])C([H])([H])[H],1.7895
train_8657,[H]C#C[C@]1([H])O[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.3271
train_8658,[H]C(=O)[C@@]12N([H])C([H])([H])[C@]1([H])OC2([H])[H],2.6047
train_8659,[H]C([H])(C#N)C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.3488
train_8660,[H]N1[C@@]2(C([H])([H])C([H])([H])[C@@]3([H])N([H])[C@@]23[H])[C@@]1([H])C([H])([H])[H],2.0178
train_8661,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]12[H],0.1367
train_8662,[H]ONC1C([H])([H])[C@]2([H])C([H])([H])[C@@]1(O[H])C2([H])[H],1.2738
train_8663,[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],1.7274
train_8664,[H]O[C@]12C([H])([H])C([H])([H])[C@@]1([H])[C@]([H])(C#N)C2([H])[H],5.1585
train_8665,[H]O[C@]1([H])C2=C(N([H])C([H])=N2)N([H])C1([H])[H],3.264
train_8666,[H]N1C(=O)C([H])([H])OC([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],3.604
train_8667,[H]C1=C([H])[C@@]2([H])[C@@]3(C([H])([H])[H])[N@@H+](C([H])([H])[H])[C@]1([H])[C@@]23[H],0.6133
train_8668,[H]OC1=C(N([H])[H])N([H])C([H])=C1C([H])([H])O[H],2.0128
train_8669,[H]C#CC([H])([H])[N@H+]1[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H],1.4143
train_8670,[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])[C@]2(O[H])C([H])([H])[H],2.9031
train_8671,[H]N1[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C#N)[C@@]12[H],5.6675
train_8672,[H]O[C@]12C([H])([H])[C@@]1([H])[C@]1([H])O[C@@]2([H])C1([H])[H],2.7659
train_8673,[H]C([H])([H])C([H])([H])C(=O)[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],1.5757
train_8674,[H]O[C@@]12C([H])([H])[N@H+]3C([H])([H])C([H])([H])[C@]1([H])[C@]32C([H])([H])[H],2.0854
train_8675,[H]C1=C([H])N(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1=O,5.2564
train_8676,[H]C1([H])C([H])([H])[C@@]2([H])O[C@@]3([H])O[C@]1([H])[C@]2([H])C3([H])[H],2.2076
train_8677,[H]C([H])([H])[C@@]12O[C@@]3([H])[C@@]4(C([H])([H])[H])[C@]1([H])[C@@]4([H])[C@@]23[H],1.5926
train_8678,[H]C1=C([H])N(C(=O)C([H])([H])[H])C(=O)N1[H],6.1652
train_8679,[H]OC([H])([H])C(=O)C([H])([H])C(=O)N([H])C([H])([H])[H],1.6091
train_8680,[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H],4.2189
train_8681,[H][N-]C1O[C@]([H])(C([H])([H])[C@]2([H])OC2([H])[H])C1([H])[H],2.4091
train_8682,[H]N1[C@@]2(C([H])([H])[H])C([H])([H])[C@]3([H])O[C@@]([H])(C3([H])[H])[C@@]12[H],1.5912
train_8683,[H]C([H])([H])[C@@]12[C@@]3([H])[N@H+](C3([H])[H])[C@]1([H])[C@]2([H])C#N,3.8009
train_8684,[H]C([H])([H])C([H])([H])C(=O)C(=O)[C@]1([H])OC1([H])[H],1.6914
train_8685,[H]C1=C(C([H])([H])C([H])([H])[H])[C@]2([H])C34([H])OC23([H])[C@@]14[H],2.0963
train_8686,[H]O[C@@]1([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H],3.1028
train_8687,[H]OC([H])([H])C#C[C@@]1([H])C([H])([H])[C@@]1([H])O[H],2.3058
train_8688,[H]C#C[C@]1([H])[N@@H+]2C([H])([H])[C@]2([H])C([H])([H])OC1([H])[H],0.8222
train_8689,[H]O[C@]1([H])C([H])([H])[C@]1([H])/N=C(/C([H])=O)N([H])[H],3.8371
train_8690,[H]C1=NN([H])C2=C1[C@@]1([H])C([H])([H])[C@@]1([H])C2([H])[H],2.6666
train_8691,[H][N-][C@H]1OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])O[H],2.5733
train_8692,[H]O[C@]1(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.286
train_8693,[H]O[C@@]1([H])C(=O)[C@@]2(C([H])([H])[H])O[C@]1([H])C2([H])[H],3.2775
train_8694,[H]N1C([H])([H])[C@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]21OC1([H])[H],2.6443
train_8695,[H]C1([H])C(=O)[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],3.3397
train_8696,[H]C#CC([H])([H])[C@]12O[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],1.8963
train_8697,[H]O[C@@]12C([H])([H])OC([H])([H])[C@]1(C#N)C2([H])[H],2.6109
train_8698,[H][N-]C1OC(O[H])=C2N1C([H])([H])C2([H])[H],2.866
train_8699,[H]O[C@@]12C(=O)[C@@]([H])(C([H])=C1C([H])([H])[H])C2([H])[H],1.733
train_8700,[H]C#C[C@@]12C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.985
train_8701,[H]C1=C(C#N)[C@]2([H])C([H])([H])O[C@@]1([H])C2([H])[H],3.7073
train_8702,[H]N([H])C(=O)C(=O)C([H])([H])OC([H])([H])C([H])([H])[H],0.4938
train_8703,[H]C([H])([H])C([H])([H])C1=NON=C1C#N,3.0802
train_8704,[H]C1=C(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],0.3802
train_8705,[H]C#C[C@](C#N)(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],3.8344
train_8706,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])C([H])([H])[H])OC1([H])[H],1.9387
train_8707,[H]C([H])(C#N)OC([H])(C([H])([H])[H])C([H])([H])[H],4.7243
train_8708,[H]C#C[C@@]12[N@H+]3C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C3([H])[H],2.1122
train_8709,[H]OC([H])([H])C1=C([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],1.5067
train_8710,[H]O[C@]1([H])[C@@]2([H])C(=O)C(=O)[C@]1([H])C2([H])[H],4.3335
train_8711,[H]C#C[C@@]([H])(C#N)C([H])([H])[NH+](C([H])([H])[H])C([H])([H])[H],4.0062
train_8712,[H]O[C@@]12C([H])([H])O[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@]32[H],1.9715
train_8713,[H]C1=C([H])N([H])C(O[C+]([H])[NH2+]C([H])([H])[H])=N1,1.8213
train_8714,[H]C(=O)C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])[H],2.0177
train_8715,[H]C([H])([H])C([H])([H])OC([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21[H],1.6745
train_8716,[H]C#C[C@@]12N([H])[C@]1(C#N)C([H])([H])C2([H])[H],4.8693
train_8717,[H]C(=O)C#CC(=O)C([H])(C([H])([H])[H])C([H])([H])[H],3.1602
train_8718,[H]O[C@]([H])(C(=O)C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],2.8925
train_8719,[H]O[C@@]12C(=O)O[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[H],4.2513
train_8720,[H]N1C2=C(ON=N2)C([H])([H])C1([H])[H],4.7871
train_8721,[H]C1=NON=C1C([H])([H])C([H])([H])OC([H])([H])[H],3.6438
train_8722,[H]N1C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],3.9727
train_8723,[H]C([H])([H])N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],3.3552
train_8724,[H]C([H])([H])C#C[C@]1(C(=O)C([H])([H])[H])OC1([H])[H],1.5933
train_8725,[H]N1C(=O)C234OC25([H])[C@@]3([H])C([H])([H])[C@@]154,4.3902
train_8726,[H]N1[C@]2([H])[C@@]1([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]21C([H])([H])[H],2.9825
train_8727,[H]C1([H])C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])O[C@]1([H])[C@]32[H],3.2123
train_8728,[H]C1=C([H])[C@]2([H])N(C1=O)C([H])([H])[C@]2([H])C([H])([H])[H],4.3771
train_8729,[H]C1=C([H])N(C([H])([H])[H])N=C1C(=O)C([H])([H])[H],4.7217
train_8730,[H]C1=NC(C([H])([H])C(=O)N([H])[H])=NO1,4.4539
train_8731,[H]C(=O)C([H])([H])C1=C([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.5608
train_8732,[H]C([H])([H])[N@H+]1[C@]2([H])[C@@]3([H])O[C@]([H])(C([H])([H])C3([H])[H])[C@]12[H],1.6526
train_8733,[H]C([H])([H])[C@@]12N(C(=O)C1([H])[H])[C@@]2([H])C#N,5.3353
train_8734,[H]OC([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])O[H],2.1473
train_8735,[H]C#CC#CC([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H],2.0121
train_8736,[H][C+]1[C@H]2C([H])([H])O[C@@]2(C([H])([H])[H])C(=O)N1[H],3.7644
train_8737,[H][N-][C+]([H])OC([H])([H])C1=NOC([H])=N1,3.7282
train_8738,[H]N1[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]3([H])[C@]12[H],3.0266
train_8739,[H]OC([H])([H])[C@]([H])(O[H])C(=O)C(=O)C([H])([H])[H],1.364
train_8740,[H]OC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],1.2408
train_8741,[H]C#C[C@]1([H])[C@]2(C([H])([H])[H])O[C@]2([H])[C@]1([H])C([H])([H])[H],1.9644
train_8742,[H]C(=O)C1=NOC(C([H])([H])[H])=N1,4.4832
train_8743,[H]C#CC([H])([H])[C@@]1([H])OC([N-][H])C([H])([H])O1,1.6048
train_8744,[H]C#CC([H])([H])[C@]12C(=O)[C@]([H])(N1[H])C2([H])[H],1.907
train_8745,[H]O[C@]1([H])C([H])([H])[N@H+]2[C@@]3([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]23[H],1.1264
train_8746,[H]OC([H])([H])C([H])([H])[N@H+](C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],4.4607
train_8747,[H]C([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.7344
train_8748,[H]N([H])C(=O)[C@@]1([H])N([H])C12C([H])([H])OC2([H])[H],5.1342
train_8749,[H]C1=NC(=O)N([H])C(=O)C([H])=C1[H],3.9177
train_8750,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C#CC#N,5.789
train_8751,[H]O[C@]1([H])C(=O)N([H])C([H])=N[C@]1([H])C([H])([H])[H],2.5377
train_8752,[H]C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[H],2.0381
train_8753,[H]C1([H])OC2(C1=O)C([H])([H])[NH+](C([H])([H])[H])C2([H])[H],1.7082
train_8754,[H]N([H])[C@@]1(C#N)C([H])([H])[C@@]2([H])O[C@]21[H],2.8262
train_8755,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[N@@H+](C2([H])[H])[C@@]1([H])C([H])=O,1.7443
train_8756,[H]C1([H])[C@@]2([H])[C@]1([H])[N@H+]1[C@@]([H])(C#N)[C@]12C([H])([H])[H],3.8787
train_8757,[H]C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],0.1849
train_8758,[H]C#C[C@@]1(C([H])([H])C(=O)N([H])[H])OC1([H])[H],3.1308
train_8759,[H]C#CC1=C([H])C([H])([H])[C@@]2([H])O[C@@]2([H])C1([H])[H],1.8091
train_8760,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@@]([H])(C([H])([H])[H])C(=O)[C@@]21[H],2.4328
train_8761,[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],1.4688
train_8762,[H]C1([H])O[C@]2([H])C([H])([H])[C@]([H])(C#N)[C@]2([H])C1([H])[H],3.2682
train_8763,[H]C1([H])[N@H+]2[C@]([H])(C(=O)[C@@]3([H])C([H])([H])[C@@]23[H])C1([H])[H],2.5813
train_8764,[H]C1=C([H])N([H])C(N([H])[H])=C1OC([H])([H])[H],0.2293
train_8765,[H]N([H])C(=O)C([H])([H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],4.7962
train_8766,[H]OC(C1=C([H])N=NO1)(C([H])([H])[H])C([H])([H])[H],4.7218
train_8767,[H]C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],0.1113
train_8768,[H]O[C@@]1(C#N)C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@]12[H],3.0379
train_8769,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])C([H])([H])C1([H])[H],2.1994
train_8770,[H]C#CC(=O)[C@]1([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H],3.3249
train_8771,[H]C#CC([H])([H])OC(C#N)(C([H])([H])[H])C([H])([H])[H],4.6339
train_8772,[H]O[C@]1([H])C(=O)[C@]([H])(O[H])C([H])([H])C1([H])[H],1.6996
train_8773,[H][N-][C+]([H])O[C@@]([H])(C#N)C([H])([H])C([H])([H])C([H])([H])[H],3.6155
train_8774,[H]OC1=NC([H])=NN1C([H])=O,3.9764
train_8775,[H][C+]1[NH2+][C@@]2(C#CC([H])([H])[H])C([H])([H])[C@@]2([H])N1[H],2.849
train_8776,[H]N([H])/C1=N/OC2=[N+]1N=NN2,5.6933
train_8777,[H]O[C@]1([H])C([H])([H])[C@@]2(O[C@@]2([H])C([H])=O)C1([H])[H],1.7785
train_8778,[H]C1=C(C([H])([H])[H])C(N([H])[H])=C(C([H])([H])[H])O1,1.6215
train_8779,[H]C1([H])[C@]2([H])C(=O)[C@]3([H])O[C@]3([H])C([H])([H])[C@]12[H],3.3958
train_8780,[H]C#CC1[NH2+]C([H])([H])[C@]2([H])[N@H+]1C2([H])[H],1.7264
train_8781,[H]C1=C(OC([H])([H])C([H])([H])[H])N=NN1C([H])([H])[H],2.8987
train_8782,[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],1.203
train_8783,[H]C#CC([H])([H])[C@]1([H])OC([H])([H])C([H])([H])C1=O,1.9292
train_8784,[H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]1([H])[C@]2([H])O[H],2.6251
train_8785,[H]C([H])([H])[C@@]12C([H])([H])[C@@]3([H])C([H])([H])[C@@]4([H])[C@]1([H])[C@@]4([H])[C@@]23[H],0.207
train_8786,[H]C1=NOC(OC(=O)N([H])[H])=C1[H],4.2393
train_8787,[H]C1=C(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])N1[H],4.3721
train_8788,[H]C1=C([H])[C@]2(C([H])([H])[H])C(=O)[C@@]1(C([H])([H])[H])N2[H],1.3395
train_8789,[H]C([H])([H])C([H])([H])[C@@]([H])(C#N)C1([H])C([H])([H])C1([H])[H],3.9758
train_8790,[H]C1=C([H])[C@]2([H])[C@@]([H])(OC([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],1.4139
train_8791,[H]C1([H])O[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@]23[H],1.3322
train_8792,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],1.4538
train_8793,[H]O[C@@](C#CC([H])([H])[H])(C([H])=O)C([H])([H])C([H])([H])[H],3.5632
train_8794,[H]C#C[C@@]12N([H])[C@]1([H])C([H])=C([H])[C@]2([H])C([H])([H])[H],1.0246
train_8795,[H]C([H])([H])C([H])([H])C([H])([H])[N@@H+]1C([H])([H])C([H])([H])[C@@]1([H])C#N,4.4012
train_8796,[H]C([H])([H])[NH+]1C([H])([H])C2(O[C@@]3([H])C([H])([H])[C@@]23[H])C1([H])[H],0.9273
train_8797,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])O1,1.0412
train_8798,[H]N1C([H])([H])C(C#N)(C#N)[C@@]1([H])C([H])([H])[H],4.834
train_8799,[H]C#C[C@]([H])(O[H])C1=NC([H])([H])C([H])([H])O1,3.2822
train_8800,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])N1C([H])=NC([H])=C1[H],3.5701
train_8801,[H]C#CC([H])([H])N([H])C([H])(C#N)C#N,4.3215
train_8802,[H]C([H])([H])O[C@]1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.5004
train_8803,[H]N1[C@]2([H])C([H])([H])C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12[H],2.4375
train_8804,[H]C([H])([H])OC1=NN(C([H])([H])[H])N=C1C([H])([H])[H],1.0882
train_8805,[H]/N=C(\C([H])=O)N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],3.6084
train_8806,[H]OC([H])([H])C([H])([H])[N@H+]1[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H],1.9562
train_8807,[H]C([H])([H])C([H])([H])OC([H])([H])[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],1.7603
train_8808,[H]C(=O)[C@]1(C#N)[NH2+][C+]([H])OC1([H])[H],2.7376
train_8809,[H]OC1=C([H])C([H])=C(C([H])([H])C([H])([H])[H])N1C([H])([H])[H],1.0339
train_8810,[H]C#C[C@@]([H])(C(=O)N1C([H])([H])C1([H])[H])N([H])[H],2.8673
train_8811,[H]N1[C@]2([H])[C@]3([H])O[C@]3([H])[C@@]1([H])[C@]1([H])O[C@@]12[H],2.5744
train_8812,[H]C([H])([H])C([H])([H])[C@]12C(=O)O[C@@]1(C([H])([H])[H])C2([H])[H],4.3316
train_8813,[H]C1([H])[N@H+]2[C@@]([H])(C#N)[C@@]3([H])O[C@@]3([H])[C@]21[H],4.7027
train_8814,[H]C1([H])OC2(C([H])([H])C2([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])O1,1.72
train_8815,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@]2([H])[C@]12[N@@H+](C([H])([H])[H])C2([H])[H],2.6369
train_8816,[H]C(=O)N1[C@@]2([H])[C@@]3([H])N([H])[C@@]3([H])[C@@]12[H],5.1562
train_8817,[H]C1([H])[C@]2([H])[C@]3([H])O[C@@]1([H])[C@@]1([H])[C@]3([H])[C@@]21[H],1.5362
train_8818,[H]C1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]14[C@@]32[H],2.0275
train_8819,[H][N-]C1O[C@@]2([H])C([H])([H])O[C@@]2([H])C1=O,4.9316
train_8820,[H]C([H])([H])[C@]12C([H])([H])[C@@]3([H])[N@@H+]4[C@]([H])(C3([H])[H])[C@@]1([H])[C@@]42[H],1.6404
train_8821,[H]C#C[C@@]12O[C@]1([H])C([H])([H])OC([H])([H])C2([H])[H],2.2671
train_8822,[H]OC([H])([H])[C@]12OC(=O)[C@@]1(O[H])C2([H])[H],2.8778
train_8823,[H]O[C@]1(C([H])=O)C([H])([H])C(=O)C([H])([H])C1([H])[H],1.6096
train_8824,[H]O[C@@]1([H])C([H])([H])[C@]12OC([H])([H])C([H])([H])C([H])([H])C2([H])[H],1.6309
train_8825,[H]C([H])([H])[C@]12O[C@]([H])(C([H])([H])[H])[C@]([H])(C1=O)C2([H])[H],2.3861
train_8826,[H]C1=NN2C(=N1)N([H])[C@@]([H])(C([H])([H])[H])C2([H])[H],4.4369
train_8827,[H][N-]C(OC([H])([H])C([H])([H])C([H])=O)C([H])([H])[H],1.5148
train_8828,[H]C#CC1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.9121
train_8829,[H][N-]C1O[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@@]12[H],3.2165
train_8830,[H]O[C@@]12C(=O)[C@@]3([H])[C@]1([H])[N@@H+](C([H])([H])[H])[C@]32[H],1.3101
train_8831,[H]C1=NOC(C([H])([H])[H])=C1C([H])([H])C([H])([H])C([H])([H])[H],3.4057
train_8832,[H]O[C@]1([H])C(=O)[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12O[H],2.5831
train_8833,[H][N-][C@H]1N=C([H])C([H])=NOC1=O,5.5014
train_8834,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])O[H],1.7847
train_8835,[H]OC1=NN(C([H])([H])[H])C([H])=C1N([H])[H],1.8269
train_8836,[H]C(=O)C#CC(=O)N1C([H])([H])C1([H])[H],3.1779
train_8837,[H]C(=O)[C@]1([H])N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],3.6034
train_8838,[H]C#CC1=C([H])N([H])C(C([H])([H])C([H])([H])[H])=C1[H],3.0037
train_8839,[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C1([H])[H],1.4289
train_8840,[H]N1C([H])([H])[C@@]12C(=O)O[C@]2([H])C([H])([H])C([H])([H])[H],5.2435
train_8841,[H]C1([H])O[C@@]2([H])C([H])([H])O[C@@]([H])(C1([H])[H])C2([H])[H],0.8002
train_8842,[H][N-]C1=N[C+]([H])C(=O)N([H])C([H])=C1[H],2.7162
train_8843,[H]C1=NN([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])N=C1[H],0.6489
train_8844,[H]O[C@]1([H])C(=O)O[C@]2([H])[C@]([H])(O[H])[C@]12[H],4.6889
train_8845,[H]C#CC([H])([H])[N@H+]1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])O[H],2.1383
train_8846,[H]OC1=C(C#N)OC([H])=N1,4.6532
train_8847,[H]O[C@]1([H])[C@]([H])(O[H])[C@]2([H])[C@]([H])(C([H])=O)[C@]12[H],3.4566
train_8848,[H]OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])=O,3.2421
train_8849,[H]O[C@@]([H])(C#N)C([H])([H])[C@@]1(C([H])([H])[H])OC1([H])[H],4.0163
train_8850,[H]N1C([H])([H])[C@@]2([H])N([H])[C@@]3([H])[C@]1(C#N)[C@@]23[H],4.6409
train_8851,[H]C#C[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]12OC([H])([H])[H],0.488
train_8852,[H][N-]C1O[C@@]2([H])C([H])([H])[C@@]([H])(C#N)[C@@]12[H],5.4122
train_8853,[H]N(C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H],3.5913
train_8854,[H]N1[C@]2([H])[C@]3([H])O[C@]3(C3([H])C([H])([H])C3([H])[H])[C@]12[H],3.33
train_8855,[H]C1=C(C([H])([H])[H])N([H])C([H])([H])C([H])=C([H])C1=O,5.9216
train_8856,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]2(OC([H])([H])[H])C1([H])[H],1.0803
train_8857,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.1615
train_8858,[H]C1([H])C([H])([H])[C@]12O[C@]1([H])C([H])([H])[C@]([H])(C2([H])[H])C1([H])[H],1.3214
train_8859,[H]O[C@@]1([H])[C@]2([H])C(=O)[C@@]1([H])[C@]1([H])O[C@]21[H],1.5156
train_8860,[H]C#C[C@]1([H])OC([H])([H])[C@]1([H])OC([H])([H])C([H])([H])[H],2.4606
train_8861,[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)N1[H],3.0818
train_8862,[H]C1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]12[H],1.3109
train_8863,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@]21[H],1.4263
train_8864,[H][C+]1[NH2+]C([H])([H])C2(O1)C([H])([H])[NH+](C([H])([H])[H])C2([H])[H],1.7925
train_8865,[H]ON[C@@H]1C([H])([H])N([H])[C@]1([H])C([H])([H])[H],1.1445
train_8866,[H]OC([H])([H])C([H])([H])[N@H+](C([H])([H])[H])C([H])([H])C([H])([H])C#N,3.6938
train_8867,[H]C1=C2C3(C([H])([H])C3([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H],0.3908
train_8868,[H]N1C([H])([H])C(=O)[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@@]32[H],2.571
train_8869,[H]C([H])([H])C([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H],0.217
train_8870,[H]C#CC(=O)C1=C([H])OC([H])=N1,2.4773
train_8871,[H]C1=C(C([H])([H])[H])N2C(=C1[H])C([H])([H])[C@]2([H])C([H])([H])[H],2.1771
train_8872,[H]C#CC1=C(N([H])[H])N=C(N([H])[H])O1,1.2826
train_8873,[H]C(=O)N(C1([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H],3.7954
train_8874,[H]C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.2401
train_8875,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2([H])C(=O)O[C@@]12[H],4.224
train_8876,[H]C([H])([H])C1=NOC(N(=O)=O)=N1,3.4679
train_8877,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],3.1715
train_8878,[H]C(=O)OC1=C([H])C(C([H])([H])[H])=C([H])O1,3.9929
train_8879,[H]C1([H])C(=O)O[C@]([H])(C([H])([H])[H])C12C([H])([H])C2([H])[H],4.4206
train_8880,[H]C(=O)C(=O)OC([H])([H])C(=O)C([H])([H])[H],5.1372
train_8881,[H]C([H])([H])[C@]1([H])[C@@]2([H])C(=O)[C@]3(C([H])([H])[H])[N@H+]2[C@]13[H],2.9932
train_8882,[H]C1=NN(C([H])([H])[C@]2([H])N([H])C2([H])[H])C([H])=C1[H],1.7394
train_8883,[H][N-]C1ON[CH+](C([H])([H])[H])N=C1[H],1.5343
train_8884,[H]O[C@@]([H])(C#N)C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],4.3904
train_8885,[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=O,3.7202
train_8886,[H]N1N=C(C([H])([H])[H])N=C1C([H])([H])OC([H])([H])[H],3.1825
train_8887,[H]N1C([H])([H])C(C#N)(C([H])([H])C#N)C1([H])[H],5.6087
train_8888,[H]C1=NC([H])=C(N([H])C([H])([H])[H])C([H])=N1,4.1711
train_8889,[H]C1([H])O[C@]2(C([H])([H])[H])O[C@]3([H])[C@@]1([H])[C@]3([H])C2([H])[H],1.8985
train_8890,[H]N1C(=O)[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H],3.8006
train_8891,[H][N-]C1O[C@]2([H])[C@]([H])(O[H])[C@]12O[H],1.4855
train_8892,[H]C1=C([C@]2([H])OC([H])([H])C2([H])[H])N=NO1,3.5025
train_8893,[H]C(=O)C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.8596
train_8894,[H]C1([H])[N@@H+]2[C@@]3([H])[C@@]4([H])[C@]2([H])C([H])([H])[N@@H+](C1([H])[H])[C@@]34[H],0.1652
train_8895,[H]C1([H])C([H])([H])[C@]2(OC2([H])[H])[C@]12O[C@]2([H])C([H])([H])[H],3.267
train_8896,[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC1=O,4.8437
train_8897,[H]C1=NC([H])=C(N([H])[H])C([H])=C1N([H])[H],3.803
train_8898,[H][N-][C@H]1OC([H])([H])[C@]([H])(O[H])C([H])=C1C([H])([H])[H],2.7833
train_8899,[H]C1=NOC(C([H])([H])[C@]2([H])OC2([H])[H])=C1[H],2.9421
train_8900,[H]C#C[C@@]1([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C2([H])[H],0.9525
train_8901,[H]C(=O)C([H])([H])C1=NOC(N([H])[H])=C1[H],5.9215
train_8902,[H]C([H])([H])[C@@]1([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H],0.1491
train_8903,[H]C1=NC([H])([H])C([H])([H])[C@]([H])(C([H])([H])C#N)O1,4.1148
train_8904,[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])C([H])([H])[H],1.3418
train_8905,[H]O[C@]1([H])C([H])([H])[C@]2([H])N([H])[C@@]21C(=O)C([H])([H])[H],1.9625
train_8906,[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],3.0812
train_8907,[H]N(C(=O)C([H])([H])C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],3.967
train_8908,[H]O[C@@]([H])(C([H])([H])C([H])=O)[C@]([H])(O[H])C([H])([H])C([H])([H])[H],2.9206
train_8909,O=C1ON=C(N(=O)=O)O1,0.093
train_8910,[H]C([H])([H])C#C[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.357
train_8911,[H]C1=C([H])C([H])([H])[C@@]2(C(=O)N1[H])N([H])C2([H])[H],3.2294
train_8912,[H]C1=C(C([H])([H])[H])C(=O)C2(C1([H])[H])C([H])([H])C2([H])[H],3.1242
train_8913,[H]C#CC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],1.1418
train_8914,[H]C#C[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,4.0566
train_8915,[H]O[C@]12C([H])([H])[C@](C([H])([H])[H])(C1([H])[H])[C@]2([H])C([H])=O,2.6897
train_8916,[H]C([H])([H])OC([H])([H])C([H])([H])C#CC1([H])C([H])([H])C1([H])[H],1.2087
train_8917,[H][N-]C1O[C@@]([H])(C([H])([H])OC([H])([H])[H])OC1([H])[H],3.2061
train_8918,[H]ON[C@H]1[C@]2([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@@]1([H])O[H],0.9203
train_8919,[H]OC1(C([H])([H])[H])[C@@]2([H])N([H])[C@@]3([H])[C@]1([H])N([H])[C@@]23[H],1.875
train_8920,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])=C([H])[C@]21N([H])C1([H])[H],1.2468
train_8921,[H]C1=C2N([H])C([H])([H])[C@]2([H])O[C@@H]1[NH2+]C([H])([H])[H],3.5268
train_8922,[H][N-]C1OC([H])=C(O[H])N[CH+]1C([H])([H])[H],2.7853
train_8923,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@@]2([H])C([H])([H])[C@]2([H])[C@@]1([H])[C@]32[H],1.0165
train_8924,[H]N1[C@]2([H])C(=O)C([H])([H])[C@@]3([H])O[C@]2([H])[C@@]13[H],3.0149
train_8925,[H]C#CC#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.3621
train_8926,[H]C([H])([H])OC([H])([H])C(=O)C([H])([H])OC([H])([H])C([H])([H])[H],4.2921
train_8927,[H]ON[C@H]1C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])O[H])[C@]12[H],1.6721
train_8928,[H]C1=NC(=O)C([H])=C([H])N=C1[H],3.2899
train_8929,[H]C(=O)C1=NC([H])=C(C([H])([H])[H])N1[H],6.437
train_8930,[H]C([H])([H])[C@@H]1[C@@H]2C([H])([H])[C@]3([H])[C@]([H])([C@]1([H])C([H])([H])[H])[C@]23[H],0.8669
train_8931,[H]O[C@@]([H])(C1([H])C([H])([H])C1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.5543
train_8932,[H]C(=O)[C@@]1(C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],3.0906
train_8933,[H]C1=C([H])OC(N([H])C([H])([H])C([H])([H])C([H])([H])[H])=N1,1.8865
train_8934,[H][N-]C1OC(=O)C(C([H])=O)=C1[H],3.6373
train_8935,[H]C1([H])[C@]2([H])C(=O)C(=O)[C@@]1([H])C2([H])[H],4.7078
train_8936,[H]C1=C([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H],0.2188
train_8937,[H]C#C[C@@]1(C(O[H])(C([H])([H])[H])C([H])([H])[H])N([H])C1([H])[H],2.7622
train_8938,[H]OC1=C(N([H])[H])N=C(N([H])[H])C([H])=N1,0.6529
train_8939,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@]12O[C@]2([H])C([H])([H])[H],1.8494
train_8940,[H]C1=C([H])C2=N/[N+]([H])=N/N=C\2N1,3.9345
train_8941,[H]C([H])([H])C#CC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.1339
train_8942,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])[C@]13[H],1.6373
train_8943,[H]C(=O)[C@@]1([H])[N@H+]2C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],2.2583
train_8944,[H]O[C@]12C([H])([H])[C@@]1(C([H])([H])[H])N([H])[C@@]2([H])C#N,4.2253
train_8945,[H]C#C[C@@]1([H])O[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],1.791
train_8946,[H]C1=C([H])N([H])C(C#N)=C1C([H])([H])C([H])([H])[H],4.2621
train_8947,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]([H])(C#N)OC1([H])[H],4.7845
train_8948,[H]C([H])([H])C(=O)N1C([H])([H])C1([H])[H],3.0813
train_8949,[H]OC1=C(N([H])[H])OC(C([H])([H])C([H])([H])[H])=N1,1.9756
train_8950,[H]C([H])([H])C([H])([H])OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.8886
train_8951,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]([H])(C3([H])[H])[C@@]12[H],1.7923
train_8952,[H]C1=C([H])[C@]2([H])C([H])=C([H])[C@@]1([H])[C@]2([H])C#N,4.1368
train_8953,[H]O[C@@]([H])(C([H])=O)C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],3.0634
train_8954,[H]C1([H])O[C@]2(C#N)OC([H])([H])[C@@]1([H])C2([H])[H],5.9078
train_8955,[H]OC([H])([H])C1=C(C([H])([H])N([H])[H])OC([H])=N1,3.6724
train_8956,[H]OC1(C([H])([H])C2([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.2929
train_8957,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],0.7004
train_8958,[H]C([H])([H])C#CC#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.2233
train_8959,[H]C1=C(C#N)C(=O)OC1([H])[H],6.1952
train_8960,[H]C([H])([H])C(=O)C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H],3.3407
train_8961,[H]N1[C@](C([H])([H])[H])([C@]2([H])OC([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H],1.3914
train_8962,[H]C1=NOC2=C1OC([H])([H])/C([H])=C\2[H],3.5723
train_8963,[H]C1([H])N2C(=O)N3C([H])([H])[C@]3(C([H])([H])[H])[C@@]21[H],4.9459
train_8964,[H]OC([H])([H])[C@]12O[C@@]1([H])C([H])([H])[N@H+]1C([H])([H])[C@]12[H],2.0706
train_8965,[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.0717
train_8966,[H][N-]C(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],3.3951
train_8967,[H][C+]1[NH2+][C@@]([H])(C#N)[C@@]([H])(C#N)N1[H],6.3924
train_8968,[H]ONC1C([H])([H])N(C(=O)C([H])([H])[H])C1([H])[H],3.235
train_8969,[H]C#C/C(=N\O[H])[C@]([H])(C#N)C([H])([H])[H],3.7797
train_8970,[H]C(=O)C(=O)C([H])([H])N([H])C([H])=O,0.108
train_8971,[H]C1([H])O[C@]2(C1([H])[H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]21[H],1.6182
train_8972,[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.3573
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train_8974,[H]C(=O)C#CC1([H])C([H])([H])C1([H])[H],4.5074
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train_8977,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])O[H],2.4056
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train_8980,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]12C([H])([H])[C@@]1([H])N([H])[C@]12[H],1.8226
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train_8984,[H]O[C@]1([H])C(=O)C([H])([H])[N@@H+]2C([H])([H])[C@@]21[H],0.9794
train_8985,[H]OC1=C(C([H])([H])[H])N=NN1C([H])([H])C([H])([H])[H],4.3743
train_8986,[H]O[C@]1([H])[C@]([H])(OC2([H])C([H])([H])C2([H])[H])[C@]1([H])O[H],1.7882
train_8987,[H]C([H])([H])C1([H])[C@@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]13[H],0.0831
train_8988,[H]C#C[C@@]12[NH2+][C+]([H])N([H])[C@]1([H])[C@]2([H])O[H],4.2444
train_8989,[H]C#CC([H])([H])OC1=C([H])C([H])=C([H])O1,1.0185
train_8990,[H]N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],3.6007
train_8991,[H]C1=C2[C@@]([H])(C([H])([H])[H])C([H])=C([H])[C@@]2([H])OC1([H])[H],1.746
train_8992,[H]C#C[C@@]1(O[H])C([H])([H])[N@@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.5087
train_8993,[H]C1=NC(F)=C(C([H])([H])[H])N([H])C1=O,3.8557
train_8994,[H]C#C[C@]1(O[H])C([H])([H])[C@]2([H])[C@]([H])(O[H])[C@]12[H],1.0665
train_8995,[H]O[C@]12C([H])([H])[N@@H+]3[C@]4([H])[C@@]1([H])O[C@@]2([H])[C@]34[H],0.4965
train_8996,[H]O[C@]12C([H])([H])[C@@]3([H])[C@]4([H])[N@H+](C([H])([H])[C@]31[H])[C@@]42[H],2.7304
train_8997,[H]C(=O)C([H])([H])[C@@]1([H])N(C(=O)N([H])[H])C1([H])[H],5.5369
train_8998,[H]C1=C(C([H])([H])[H])[C@]2([H])O[C@]2([H])C1=O,4.0216
train_8999,[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O1,2.0516
train_9000,[H]C(=O)OC1=C([H])OC([H])=C1[H],3.2382
train_9001,[H]/C1=C(\C([H])([H])[H])OC2=C1ON=N2,4.9498
train_9002,[H]C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])N1[H],5.6832
train_9003,[H]C([H])([H])C#CC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.1924
train_9004,[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])=C([H])[C@@]2([H])N([H])[C@]21[H],2.7647
train_9005,[H]OC([H])([H])[C@]1([H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21C([H])([H])C([H])([H])[H],2.5882
train_9006,[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H],1.2517
train_9007,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]12C(=O)OC2([H])[H],4.411
train_9008,[H]C#CC([H])([H])[C@]1(C#C[H])O[C@]1([H])C([H])([H])[H],2.0765
train_9009,[H]C([H])([H])OC([H])([H])[C@@]1([H])OC12C([H])([H])OC2([H])[H],2.2431
train_9010,[H]C([H])([H])C(=O)N1C([H])([H])C([H])(C#N)C1([H])[H],3.7886
train_9011,[H]C1=C([H])C2(N([H])C1=O)C([H])([H])C([H])([H])C2([H])[H],4.4378
train_9012,[H][N-][C+]([H])OC(=O)[C@@]([H])(O[H])C([H])=O,1.6732
train_9013,[H]OC([H])([H])[C@]1(C([H])=O)N([H])[C@]1([H])C([H])([H])C([H])([H])[H],2.401
train_9014,[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])N=NO1,3.6628
train_9015,[H]O[C@]1([H])[C@@]2([H])C(=O)[C@]1(C([H])([H])[H])N2[H],1.5102
train_9016,[H]C1=C([H])[C@@]([H])(C([H])([H])[H])N([H])C(=O)C1=O,6.8144
train_9017,[H]N([H])C1=C(C([H])([H])[H])N=NOC1=O,6.0997
train_9018,[H]C1=C([H])[C@@]2([H])C(=O)[C@]([H])(N2[H])C1([H])[H],1.7161
train_9019,[H]C([H])([H])C1=C(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])OC1([H])[H],1.8094
train_9020,[H]C1=C(N([H])[H])N=NC(F)=N1,4.8206
train_9021,[H]C([H])([H])C1=C(C([H])([H])[H])[C@]2([H])O[C@]([H])(C1([H])[H])C2([H])[H],1.7354
train_9022,[H]C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.185
train_9023,[H]C1=C(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C(=O)N1[H],3.2887
train_9024,[H][N-]C1OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.3614
train_9025,[H]C([H])([H])[C@]1([H])C(=O)[C@@]2([H])[C@@]3([H])[N@@H+]1[C@]2([H])C3([H])[H],2.1619
train_9026,[H]N([H])C1=NC(=O)N=C(C([H])([H])[H])N1[H],9.0959
train_9027,[H]C([H])([H])O[C@@]1([H])[C@]2([H])[N@@H+](C2([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.5052
train_9028,[H]C1=C(C(=O)[O-])C([H])([H])C(N([H])[H])N1[H],16.6178
train_9029,[H]C([H])([H])C#C[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.1583
train_9030,[H]C([H])([H])[C@]12OC(=O)[C@]([H])(C1([H])[H])[C@]2([H])C([H])([H])[H],4.6383
train_9031,[H][N-]C1O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=O,2.3597
train_9032,[H]OC([H])([H])C#C[C@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.8986
train_9033,[H]C(=O)OC1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],3.6472
train_9034,[H]O[C@@]1([H])[C@@]2([H])O[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H],1.5243
train_9035,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.2724
train_9036,[H]C(=O)[C@]1([H])OC2(C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],3.0819
train_9037,[H]C(=O)O[C+]([H])[NH2+]C([H])([H])C#CC([H])([H])[H],4.4759
train_9038,[H]C#C[C@@]([H])(C(=O)N([H])[H])N([H])[H],3.4126
train_9039,[H]C([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]([H])(C#N)[C@]12[H],6.0504
train_9040,[H]C1([H])OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],4.4508
train_9041,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C(F)(F)F)O1,1.3713
train_9042,[H]C([H])([H])C1([C@]2(C#N)OC2([H])[H])C([H])([H])C1([H])[H],3.8754
train_9043,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])[C@]1(O[H])C([H])=C2[H],2.4476
train_9044,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C1([H])C([H])([H])C1([H])[H],1.3454
train_9045,[H]OC([H])([H])[C@@]1([H])OC1(C#N)C#N,3.0377
train_9046,[H]N1C(=O)C([H])([H])O[C@@]([H])(OC([H])([H])[H])C1([H])[H],3.1857
train_9047,[H]OC([H])([H])[C@@]1([H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]12[H],0.9764
train_9048,[H]C1=NC([H])=C(C([H])([H])[H])N=C1C([H])([H])C([H])([H])[H],0.8386
train_9049,[H]N1C(=O)[C@]2(C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]2([H])C([H])([H])[H],3.5101
train_9050,[H]C#C[C@@]1([H])N([H])[C@@]1([H])C([H])([H])C#N,4.3567
train_9051,[H]C#CC(=O)C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],2.8826
train_9052,[H]O[C@@]1([H])C([H])([H])N=C([H])N(C([H])=O)C1([H])[H],3.6326
train_9053,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]1([H])C#N,3.7059
train_9054,[H]C#C[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]12N([H])C2([H])[H],2.2084
train_9055,[H]N1C(=O)N2[C@@]([H])(C([H])([H])[H])[C@@]2([H])C1([H])[H],4.7874
train_9056,[H]N(C(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H],3.478
train_9057,[H]/N=C(\[H])N1C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],5.5668
train_9058,[H]OC([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.6228
train_9059,[H]OC([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.0153
train_9060,[H]OC([H])([H])C([H])([H])C1(C#CC([H])([H])[H])C([H])([H])C1([H])[H],1.4633
train_9061,[H]C1=C([H])[C@](C#N)(C([H])([H])[H])[N@@H+]2C([H])([H])[C@]12[H],4.9547
train_9062,[H]OC1=C(OC([H])([H])C([H])([H])[H])N([H])N=C1[H],3.7135
train_9063,[H]N1[C@]2(C#N)C34([H])OC23([H])[C@@]14C([H])([H])[H],4.5894
train_9064,[H]C([H])([H])[C@@]1([H])[C@@]2([H])O[C@]3([H])[C@@]2([H])O[C@]13C([H])([H])[H],0.5427
train_9065,[H]O[C@]1([H])[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]2(O[H])C3([H])[H],2.0032
train_9066,[H]C([H])([H])[N@@H+]1C([C@]2([H])OC2([H])[H])[NH2+]C([H])([H])C1([H])[H],1.8145
train_9067,[H]C1=C([H])[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]1([H])[C@]23C([H])([H])[H],0.2206
train_9068,[H]C1([H])C([H])([H])[C@@]23O[C@]2([H])C([H])([H])O[C@]1([H])C3([H])[H],1.2552
train_9069,[H]C1=C2C(=NO1)C1([H])C([H])([H])N2C1([H])[H],2.8753
train_9070,[H]C#C[C@]1([H])N([H])[C@]12C(=O)N([H])C2([H])[H],4.9101
train_9071,[H]C([H])([H])OC1=NON=C1C([H])([H])C([H])([H])[H],3.6215
train_9072,[H]OC([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])O1,1.5756
train_9073,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@]1([H])[C@@]1([H])[N@H+](C([H])([H])[H])[C@@]21[H],3.4235
train_9074,[H]C(=O)C([H])([H])C1=C([H])OC([H])=C1[H],2.4894
train_9075,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C#N)C([H])([H])[H],4.0793
train_9076,[H]C([H])([H])O[C@@]([H])(C#N)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],3.7201
train_9077,[H]O[C@]1([H])[C@]([H])(C([H])=O)[C@]2([H])O[C@@]21C([H])([H])[H],3.9872
train_9078,[H]OC([H])([H])C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])C([H])([H])[C@@]21C([H])([H])[H],0.3149
train_9079,[H]OC([H])([H])C([H])([H])C(=O)C#CC([H])=O,2.824
train_9080,[H]C1([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@]2([H])C([H])([H])O[C@]12[H],2.9442
train_9081,[H][N-]C1N=NON[CH+]1C#N,3.1578
train_9082,[H]O[C@]1([H])[C@]([H])(N([H])[H])[C@]1(C#N)O[H],4.7891
train_9083,[H]OC([H])([H])/C(=N/[C@@]([H])(C#N)C([H])([H])[H])N([H])[H],7.0887
train_9084,[H]OC([H])([H])[C@]1([H])C(=O)[C@]2([H])N([H])[C@@]21[H],4.3749
train_9085,[H]N1[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1(C#N)C([H])([H])C([H])([H])[H],3.0483
train_9086,[H]O[C@@]12C([H])([H])C([H])=C(C#N)[C@]1([H])C2([H])[H],5.1988
train_9087,[H]C#C[C@@]12O[C@]([H])(C([H])([H])O[H])[C@]1([H])C2([H])[H],2.4425
train_9088,[H]N([H])C(=O)[C@]12N([H])[C@]3([H])C14([H])OC324[H],3.9621
train_9089,[H][N-][C+]([H])OC([H])([H])C1=C([H])C([H])=C([H])N1[H],1.9389
train_9090,[H]C([H])(C#N)[C@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],5.5029
train_9091,[H]C([H])([H])C1=C2N(C(=O)O1)C([H])([H])C2([H])[H],5.4732
train_9092,[H]/C1=N/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,2.2173
train_9093,[H]N1C(=O)N(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],3.954
train_9094,[H]C#C[C@@]1([H])[C@@]2(O[H])C([H])=C([H])C([H])([H])[C@@]12[H],0.6523
train_9095,[H]C#C[C@@]1([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.5948
train_9096,[H]OC([H])([H])[C@@]1([H])[N@H+](C([H])([H])[H])C([H])([H])[C@@]12OC2([H])[H],2.7902
train_9097,[H]C1=C([H])[C@]2([H])OC([H])([H])[C@]2([H])OC1([H])[H],1.9862
train_9098,[H]C([H])([H])OC1(C2([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],1.0788
train_9099,[H]O[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21[H],1.8402
train_9100,[H]C1=C([H])C(C([H])([H])OC([H])([H])[H])=C(N([H])[H])O1,1.6526
train_9101,[H]O[C@]12[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]1([H])C([H])([H])O[C@]12[H],1.0202
train_9102,[H]O[C@]1(C#N)C([H])([H])O[C@]1([H])C([H])([H])[H],2.1603
train_9103,[H]C(=O)C([H])([H])C([H])([H])[C@@]([H])(C#N)C([H])([H])[H],2.7893
train_9104,[H]OC([H])([H])[C@@]1(O[H])C([H])([H])[C@@]1([H])O[H],1.5296
train_9105,[H]C([H])([H])[C@]1([H])C(=O)C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.7139
train_9106,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C#N)[C@]1([H])N([H])C1([H])[H],3.4837
train_9107,[H][C+]([NH2+]C([H])(C([H])([H])[H])C([H])([H])[H])OC1([H])C([H])([H])C1([H])[H],2.6656
train_9108,[H]O/N=C(/C#CC([H])=O)C([H])([H])C([H])([H])[H],3.7325
train_9109,[H]C([H])([H])C#CC1(C#N)C([H])([H])OC1([H])[H],3.9694
train_9110,[H]N1[C@]2([H])[C@]3([H])[N@H+](C([H])([H])[H])[C@]3([H])[C@]12[H],2.1785
train_9111,[H]C1=NON=C1C(=O)C([H])([H])[H],1.4105
train_9112,[H]N1C([H])([H])C([H])([H])[C@]1(C(=O)C#N)C([H])([H])[H],4.7099
train_9113,[H]OC([H])([H])[C@]12C([H])([H])N([H])[C@@]1([H])[C@@]2([H])C#N,4.8592
train_9114,[H]C1=C(C([H])([H])[H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H],0.1924
train_9115,[H]OC([H])([H])[C@]12O[C@@]1([H])C([H])([H])C2=O,3.3241
train_9116,[H]N1[C@]2(C#CC([H])([H])[H])C(=O)C([H])([H])[C@]12[H],3.8244
train_9117,[H]N1[C@@]2([H])[C@@]3([H])OC([H])([H])[C@@]3(C([H])([H])[H])[C@@]12C([H])([H])[H],3.2885
train_9118,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=O,3.3221
train_9119,[H]C1=C([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC1([H])[H],1.4092
train_9120,[H][N-]C1O[C@@]2([H])C([H])([H])C(=O)O[C@@]12[H],4.3058
train_9121,[H]OC1=C(OC([H])([H])[H])C([H])=C([H])N1[H],1.0151
train_9122,[H][N-][C+]([H])OC([H])([H])C(C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.9646
train_9123,[H]C([H])([H])C(=O)[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],2.5144
train_9124,[H]C1=NC(C([H])([H])OC([H])([H])[H])=C(C([H])([H])[H])N1[H],2.735
train_9125,[H]OC1=C(C([H])([H])C([H])([H])[H])N([H])C([H])=N1,2.7326
train_9126,[H]O[C@@]1([H])C([H])([H])N=C([H])N([H])[C@@]1([H])C#N,3.6811
train_9127,[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.4968
train_9128,[H]O[C@]1(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],2.7803
train_9129,[H]C1=NOC(N2C([H])([H])C2([H])[H])=C1[H],3.7398
train_9130,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],3.4142
train_9131,[H][N+]1=NNN2C1=NN=C2C([H])([H])[H],2.2209
train_9132,[H]O[C@@]1([H])C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])=O,4.9057
train_9133,[H]O[C@@]12[C@@]3([H])N([H])[C@]1([H])[C@@]1(N([H])C1([H])[H])[C@]32[H],1.7401
train_9134,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],1.1307
train_9135,[H][N-]C1OC([H])([H])O/C([H])=N\C([H])([H])C1([H])[H],1.8005
train_9136,[H]C#C[C@]([H])(O[H])C([H])([H])[NH2+][C+]([H])OC([H])([H])[H],4.9785
train_9137,[H]C#C[C@]([H])(O[H])C(=O)N([H])C([H])=O,4.7171
train_9138,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(OC([H])([H])[H])[C@@]21[H],1.7682
train_9139,[H]O[C@@]([H])(C#N)[C@@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],3.7371
train_9140,[H]C(=O)C1(C([H])=O)N([H])C1([H])[H],2.0186
train_9141,[H]O[C@]1([H])C(=O)C([H])([H])C([H])=C([H])[C@]1([H])O[H],3.7292
train_9142,[H]C1=NN(C([H])([H])[H])N=C1OC([H])([H])C([H])([H])[H],1.5227
train_9143,[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.7015
train_9144,[H]C1=C([H])C([H])([H])C2(C([H])([H])OC2([H])[H])C1([H])[H],1.8879
train_9145,[H]C1([H])[NH+](C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],1.0251
train_9146,[H]C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])OC1([H])[H],4.1405
train_9147,[H]OC([H])([H])[C@]1([H])[C@]2(O[H])C([H])([H])C([H])([H])[C@@]21[H],0.9779
train_9148,[H]C([H])([H])O[C@]1([H])[C@]2(C([H])([H])[H])O[C@@]3([H])[C@]2([H])[C@@]13[H],2.2039
train_9149,[H]C([H])([H])C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@]3([H])O[C@@]1([H])[C@]23[H],0.4666
train_9150,[H]C1=C(C([H])([H])[H])N=C(C#CC([H])([H])[H])O1,1.0647
train_9151,[H]C1=NC2=C(N1)C([H])=C([H])[C+]([H])O2,4.2927
train_9152,[H]C#CC([H])([H])[C@]12[C@@]3([H])[N@@H+]4[C@@]3([H])[C@@]1([H])[C@@]42[H],2.0622
train_9153,[H]C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])OC1([H])[H],2.3854
train_9154,[H]C#C[C@]1([H])O[C@@]2([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.9087
train_9155,[H][N-]C1N([H])C(=O)O[C@H]([N-][H])C1([H])[H],1.5801
train_9156,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])O[C@@]1([H])O[C@]3([H])C2([H])[H],2.2544
train_9157,[H]O[C@@]1([H])C(=O)C([H])([H])C(C([H])([H])[H])=C1[H],2.8844
train_9158,[H]N1[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([NH+]3C([H])([H])C3([H])[H])[C@]12[H],2.2253
train_9159,[H]O[C@]12C([H])([H])O[C@]3(C([H])([H])[H])[C@@]1([H])N([H])[C@@]32[H],2.1003
train_9160,[H]C#C[C@@]12OC([H])([H])C([H])=C([H])[C@]1([H])C2([H])[H],1.585
train_9161,[H]C1=C2N(N=N1)[C@]1([H])C([H])([H])C([H])([H])[C@]21[H],5.3357
train_9162,[H]C1=NC([H])=C(OC([H])([H])C([H])([H])[H])N=C1[H],1.7792
train_9163,[H]N1C([H])([H])[C@]2(C([H])([H])[H])O[C@@]([H])(C#N)[C@]12[H],4.7796
train_9164,[H][N-]C1=C(O)C([H])=C([H])N1C([H])([H])C([H])([H])[H],4.4249
train_9165,[H]C([H])([H])C(=O)N1[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.5631
train_9166,[H]C#C[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])=O,1.7385
train_9167,[H][N-]C1=C([H])[C@@H]2[C@]3([H])N([H])[C@]3([H])[C@]2([H])O1,4.8127
train_9168,[H]O[C@]1([H])[C@]2([H])C(C([H])=O)=C([H])C([H])([H])[C@]12[H],2.2945
train_9169,[H]O[C@]1([H])[C@@]23O[C@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C3([H])[H],1.8212
train_9170,[H]C1=NC(C([H])([H])OC([H])([H])[H])=C([H])O1,1.0283
train_9171,[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])=O,5.2771
train_9172,[H]C#CC([H])([H])C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],3.1486
train_9173,[H]C1=C([H])[C@@]2([H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H],2.9105
train_9174,[H]C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@@]([H])(C#N)[C@@]21[H],4.4136
train_9175,[H]OC([H])([H])C([H])([H])[C@@]1([H])C([H])([H])OC12C([H])([H])C2([H])[H],2.2742
train_9176,[H]OC1([C@]2([H])OC([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H],1.1865
train_9177,[H]C(=O)N([H])C(=O)N([H])C([H])([H])[H],6.333
train_9178,[H]C([H])([H])C([H])(C([H])([H])[H])[C@]1(C2([H])C([H])([H])C2([H])[H])OC1([H])[H],1.7133
train_9179,[H]OC([H])([H])[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],1.482
train_9180,[H]C1([H])[N@H+]2[C@@]([H])(C1([H])[H])[C@@]1([H])[C@]([H])(C#N)[C@@]21[H],4.188
train_9181,[H]C#CC([H])([H])[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H],1.539
train_9182,[H]N1[C@@]2([H])[C@@]([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H],1.3553
train_9183,[H]C#C[C@]1([H])[N@@H+]2C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])O[H],0.8658
train_9184,[H]N1[C@]2([H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]12C#N,4.3568
train_9185,N#CC(F)(F)F,1.5146
train_9186,[H]C(=O)N([H])C1=NN([H])N=N1,5.1551
train_9187,[H]C1([H])[NH+](C([H])([H])C234OC2([H])(C3([H])[H])C4([H])[H])C1([H])[H],1.2803
train_9188,[H]O[C@@]12C([H])([H])[N@H+]3[C@@]4([H])[C@]1([H])N([H])[C@]2([H])[C@@]34[H],1.8493
train_9189,[H]C([H])([H])C(=O)C(=O)C1([H])C([H])([H])C1([H])[H],0.6574
train_9190,[H]O[C@]1([H])C(=O)[C@]([H])(O[H])C([H])=C1C([H])([H])[H],1.6376
train_9191,[H]C1([H])C(=O)[C@]2(C#N)O[C@]12[H],4.7268
train_9192,[H]O[C@]12[C@@]3(C([H])([H])[H])[N@@H+]4[C@]([H])([C@]1([H])C3([H])[H])[C@@]42[H],2.2435
train_9193,[H]C#CC([H])([H])OC([H])=O,3.7921
train_9194,[H]C1=C([H])NOC(NC([H])([H])C([H])([H])[H])=N1,2.7002
train_9195,[H]N(C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],3.3261
train_9196,[H]C1=C(N([H])C([H])([H])[H])OC(N([H])[H])=C1C([H])([H])[H],1.7919
train_9197,[H]C1=NN2C(=C1[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],2.8348
train_9198,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]1(O[H])C1([H])C([H])([H])C1([H])[H],2.9183
train_9199,[H][C+]1[NH2+]C([H])([H])[C@]([H])(OC2([H])C([H])([H])C2([H])[H])O1,2.2341
train_9200,[H]C1=NOC(F)=NC1=O,2.0836
train_9201,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],1.1744
train_9202,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.1211
train_9203,[H]C1=NC(=O)N=C([H])N1C([H])([H])C([H])([H])[H],8.7651
train_9204,[H]C1=C([H])[C@@]2([H])C34([H])OC23(C1([H])[H])[C@@]4([H])C([H])([H])[H],1.9766
train_9205,[H]/C1=C(\N([H])[H])N([H])C2=C1N([H])N=N2,5.4112
train_9206,[H]N([H])C(=O)N1[C@]2([H])C34([H])OC23([H])[C@@]14[H],3.1329
train_9207,[H]C#C[C@@]([H])(C#N)C1(O[H])C([H])([H])C1([H])[H],3.1974
train_9208,[H]O[C@]12[C@]3(OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]32[H],1.8907
train_9209,[H]OC1=C(F)C([H])=C(F)C([H])=C1[H],0.6859
train_9210,[H]O[C@@]1([H])[C@@]([H])(C2([H])C([H])([H])OC2([H])[H])[C@@]1([H])C([H])([H])[H],3.2899
train_9211,[H]C1=C([H])N2C(=C1[H])OC([H])([H])/C([H])=C\2[H],2.2502
train_9212,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C#N,4.3244
train_9213,[H]C([H])([H])O[C@]12C(=O)[C@]([H])(C([H])([H])C1([H])[H])C2([H])[H],2.4524
train_9214,[H]C1=C([H])[C@]2(C([H])([H])[H])C([H])([H])O[C@@]1([H])C2([H])[H],1.5777
train_9215,[H]/N=C(/C(=O)N([H])[H])N([H])C([H])([H])C([H])([H])O[H],2.6414
train_9216,[H]O[C@]12[C@@]3([H])C([H])([H])[C@]([H])([C@]31[H])[C@]21OC1([H])[H],0.9487
train_9217,[H]C#C[C@@]1([H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.3606
train_9218,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])O[C@]2([H])[C@]2([H])O[C@@]21[H],3.0159
train_9219,[H]C(=O)[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],2.8558
train_9220,[H]C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]1([H])OC([H])([H])[H],2.7628
train_9221,[H]OC([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])O[H],2.2295
train_9222,[H]C([H])([H])[C@@]12C(=O)N3[C@]1([H])[C@@]1([H])[C@]2([H])[C@@]31[H],3.9389
train_9223,[H]C#CC1=C(O[H])OC(=O)O1,3.6991
train_9224,[H]C1=C([H])[C@@]2([H])[C@]3([H])[N@H+]4[C@]3([H])[C@]1(C([H])([H])[H])[C@]42[H],1.7689
train_9225,[H][C+]1[NH2+]C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O1,1.86
train_9226,[H]C1=NC([H])=C([H])C(C([H])([H])[H])=NC1=O,3.9787
train_9227,[H]C([H])([H])O[C@@]1([H])OC([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],1.4642
train_9228,[H]OC1=NC([H])=C([H])N1C([H])([H])C([H])([H])O[H],1.8886
train_9229,[H]ON[C@H]1C([H])([H])[C@]([H])([C@]2([H])OC2([H])[H])C1([H])[H],2.1284
train_9230,[H]C([H])([H])C1([H])C([H])([H])N(C(=O)C#N)C1([H])[H],5.8142
train_9231,[H]N1C(=O)N(C([H])([H])[H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],3.7419
train_9232,[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]12C([H])([H])[H],1.3529
train_9233,[H]C#CC([H])([H])N([H])[C@@]1([H])C([N-][H])OC1([H])[H],2.6008
train_9234,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]12OC([H])([H])[C@@]2([H])C([H])([H])[H],2.8285
train_9235,[H]N([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],3.2876
train_9236,[H]OC1=C(N([H])[H])C([H])=NOC1=O,5.4128
train_9237,[H]N1N=NN=C1[C@]([H])(N([H])[H])C([H])([H])C([H])([H])[H],6.1973
train_9238,[H][N-]C1O[C@]([H])(C([H])([H])[H])C([H])=C([H])[C@]1([H])O[H],3.4977
train_9239,[H][N-][C@@H]1OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[H],2.013
train_9240,[H]C(=O)N1C(=O)[C@@]([H])(C([H])([H])[H])C([H])=C1[H],3.4683
train_9241,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],2.5761
train_9242,[H]C#C[C@]([H])(C([H])=O)C([H])([H])C([H])=O,2.9901
train_9243,[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[N@@H+](C([H])([H])[H])C([H])([H])[C@@]21O[H],1.8168
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train_9376,[H]OC([H])([H])[C@@]([H])(C([H])=O)C(=O)OC([H])([H])[H],2.0918
train_9377,[H]C(=O)[C@]1([H])[C@@]2([H])O[C@]1(C([H])([H])[H])C([H])=C2[H],1.1482
train_9378,[H]O[C@]1([H])[C@@]2([H])N([H])[C@]1([H])[C@]21[N@@H+](C([H])([H])[H])C1([H])[H],3.0367
train_9379,[H]C#CC([H])([H])[C@]12[N@@H+]3C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],1.9154
train_9380,[H][N-]C1=C([H])C(N([H])[H])=NN=[N+]1[H],1.6512
train_9381,[H]C([H])([H])[C@]12C([H])([H])O[C@](C#N)(C1([H])[H])C2([H])[H],5.2789
train_9382,[H]N1[C@]2([H])C([H])([H])[C@]3([H])O[C@@]([H])(OC3([H])[H])[C@]12[H],2.4848
train_9383,[H]C1([H])C([H])([H])C2(C1([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C2([H])[H],0.1853
train_9384,[H]C(=O)C1=C([H])C([H])=C(C#N)N1[H],0.8325
train_9385,[H]C1([H])O[C@]2(C#N)C([H])([H])[C@]2(C([H])([H])[H])C1([H])[H],5.0915
train_9386,[H]C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],2.9266
train_9387,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])O[C@]12[H],1.8119
train_9388,[H]OC([H])([H])[C@]1([H])[N@@H+]2[C+]([H])[NH2+][C@]([H])(C([H])([H])[H])[C@@]21[H],1.2236
train_9389,[H]C1([H])O[C@@]1([H])[C@@]1(C([H])([H])[H])C(=O)OC1([H])[H],4.0904
train_9390,[H]O[C@]12C([H])=C([H])[C@]([H])([C@]1([H])C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.2124
train_9391,[H]O[C@@]([H])(C1=C([H])OC([H])=C1C([H])([H])[H])C([H])([H])[H],1.7129
train_9392,[H]C([H])([H])[C@]12OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)C2([H])[H],2.2428
train_9393,[H]O/N=C(\C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])O[H],2.9286
train_9394,[H]C([H])([H])C([H])([H])C(=O)[C@]1([H])C(=O)OC1([H])[H],3.1643
train_9395,[H]C(=O)N1C2(C([H])([H])C2([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H],4.0023
train_9396,[H]C1([H])O[C@]23C([H])([H])OC([H])([H])[C@]([H])(C2([H])[H])[C@@]13[H],2.0582
train_9397,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]12OC2([H])[H],1.9217
train_9398,[H]C1([H])O[C@]2([H])O[C@]([H])(C1([H])[H])[C@]1([H])O[C@@]12[H],1.7644
train_9399,[H]N([H])C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],3.4327
train_9400,[H]C1=C(C([H])([H])[H])C(C2([H])C([H])([H])C2([H])[H])=C([H])N1[H],1.6216
train_9401,[H]N1C([H])([H])[C@]1([H])C([H])([H])O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.4734
train_9402,[H]O[C@@]12C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(O[H])C2([H])[H],1.9707
train_9403,[H]C(=O)N([H])C1(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H],2.8865
train_9404,[H]OC([H])([H])C([H])([H])N([H])[C@@]([H])(C#N)C([H])([H])[H],4.3779
train_9405,[H]C([H])([H])O[C@@]12C([H])([H])[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[H],0.9322
train_9406,[H]C#C[C@@]1([H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]2([H])O[C@@]31[H],1.4007
train_9407,[H]O[C@]1([H])[C@@]2([H])O[C@]1([H])[C@]1([H])N([H])[C@]21C([H])([H])[H],3.2317
train_9408,[H]C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],2.4828
train_9409,[H]OC([H])([H])C([H])([H])C([H])([H])C1(C([H])=O)C([H])([H])C1([H])[H],3.108
train_9410,[H]OC1([H])C([H])([H])OC(=O)OC1([H])[H],5.3976
train_9411,[H]C([H])([H])OC1=NOC(C([H])([H])[H])=C1C([H])([H])[H],2.0483
train_9412,[H]O[C@]1([H])C([H])([H])O[C@@]12C([H])([H])[C@]2([H])C([H])([H])[H],2.28
train_9413,[H]N(C([H])([H])C#N)C([H])([H])C([H])([H])C#N,0.9415
train_9414,[H]C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])C(=O)C1([H])[H],2.3608
train_9415,[H]OC1=C([H])C([H])=C([H])N1C([H])([H])[H],1.1867
train_9416,[H]C([H])([H])O[C@]1(C([H])([H])[H])C(=O)[C@]2([H])O[C@]12[H],2.5108
train_9417,[H]C1([H])O[C@]2(C1([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.5088
train_9418,[H]C1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])OC1([H])[H],0.2107
train_9419,[H]C([H])([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.3817
train_9420,[H][N-][C@@H]1OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],3.2035
train_9421,[H]C1=C(C2([H])C([H])([H])C([H])([H])C2([H])[H])ON=N1,4.1799
train_9422,[H]N1C([H])([H])[C@]1([H])[C@@]([H])(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],1.6842
train_9423,[H]N1C([H])([H])[C@]1(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.8431
train_9424,[H]C1=C(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2(OC2([H])[H])C1([H])[H],1.8158
train_9425,[H]C(=O)[C@@]12C([H])=C([H])C([H])([H])C([H])([H])[N@@H+]1C2([H])[H],3.188
train_9426,[H]C(=O)N([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],3.9167
train_9427,[H]C1=C([H])N2C(=N1)[C@]1(N([H])C1([H])[H])C2([H])[H],2.4473
train_9428,[H]O[C@]1([H])[C@]([H])(C#N)[C@]1([H])C([H])([H])C([H])=O,4.7785
train_9429,[H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])OC(=O)[C@@]12[H],3.8098
train_9430,[H]C1=C(N([H])C([H])([H])[H])N([H])C(C([H])([H])[H])=C1[H],1.2903
train_9431,[H]C([H])([H])[C@]([H])(C#N)C([H])([H])C#CC#N,1.2699
train_9432,[H]OC([H])([H])[C@@]12[NH2+]C(N([H])[H])O[C@]1([H])C2([H])[H],3.0629
train_9433,[H]C1([H])C(=O)[C@@]2([H])[N@H+]3[C@@]([H])(C1([H])[H])[C@@]3([H])C2([H])[H],3.0078
train_9434,[H]C1([H])[N@H+]2[C@]1([H])[C@@]1([H])[C@]3([H])[N@H+]4C([H])([H])[C@@]23[C@]41[H],1.3798
train_9435,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],1.494
train_9436,[H]OC([H])([H])[C@]12[N@H+](C([H])([H])C([H])([H])C1([H])[H])[C@]2([H])C([H])([H])[H],2.1225
train_9437,[H]C([H])([H])[C@]12O[C@](C([H])([H])[H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],1.5197
train_9438,[H]C1=C(C([H])([H])[H])[C@](C#N)(C([H])([H])[H])OC1([H])[H],4.3647
train_9439,[H]N([H])[C@](C#N)(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],4.704
train_9440,[H]N1C(=O)[C@@]23C([H])([H])C([H])([H])C([H])([H])[C@@]12C3([H])[H],3.7856
train_9441,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@@]1(OC([H])([H])[H])C([H])([H])[H],1.6975
train_9442,[H]O[C@]1([H])[C@@]2(N([H])[H])C(=O)O[C@]21C([H])([H])[H],3.4464
train_9443,[H]C(=O)C([H])([H])C1=C([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],2.5457
train_9444,[H]C1([H])O[C@]2([H])C([H])([H])[C@]12[C@@]1(C([H])([H])[H])OC1([H])[H],2.7081
train_9445,[H]C1([H])O[C@]([H])([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])C1=O,0.8403
train_9446,[H]/C1=C(\[H])C234OC25([H])[C@]3([H])[N@@H+](C1([H])[H])[C@]54[H],1.579
train_9447,[H]C1=C(C([H])([H])[H])OC(N(C([H])([H])[H])C([H])([H])[H])=N1,1.8504
train_9448,[H]/N=C(\[H])N1C([N-][H])[C@]2([H])N([H])C([H])([H])[C@]12[H],5.1509
train_9449,[H]O[C@]12C([NH2+]C([H])([H])[H])O[C@@]1([H])[C@@]2([H])O[H],0.8586
train_9450,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])N([H])[C@@]12[H],3.0814
train_9451,[H]C(=O)N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H],4.4624
train_9452,[H]C1=N/C([H])=C(/[H])N([H])/C([H])=N/C([H])=C\1[H],2.2219
train_9453,[H]C1=C([H])N([H])[C@@]([H])(C#N)C([H])([H])C1=O,4.0788
train_9454,[H]C#C[C@]1(C([H])([H])[H])O[C@@]2([H])C([H])([H])N([H])[C@]21[H],2.4521
train_9455,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])OC(=O)O[C@@]21[H],4.8429
train_9456,[H]OC([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])[C@@]1(C([H])([H])O[H])C2([H])[H],1.1974
train_9457,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C(=O)O[C@]1([H])C2([H])[H],4.3679
train_9458,[H]C1([H])[C@]2([H])C([H])([H])[C@@]1(C#N)[C@@]2([H])C#N,5.4689
train_9459,[H]C1([H])C([H])([H])[C@]23C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[C@@]12[H])C3([H])[H],0.1106
train_9460,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@]1([H])C([H])([H])C([H])([H])[H],1.5601
train_9461,[H]C1=C(C([H])([H])C#N)C([H])([H])C([H])([H])C1([H])[H],3.978
train_9462,[H]C1=NC(=O)N=C(F)N1C([H])([H])[H],7.9801
train_9463,[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C12C([H])([H])[NH+](C1([H])[H])C2([H])[H],1.9925
train_9464,[H]C1([H])O[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O1)C2([H])[H],1.8694
train_9465,[H]C#C[C@@]12C([H])([H])OC([H])=N[C@]1([H])C2([H])[H],1.4686
train_9466,[H]C(=O)N([H])C1=C([H])N([H])C([H])=C1[H],3.0214
train_9467,[H]C#C[C@]1(C([H])([H])C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],1.1767
train_9468,[H]C#C[C@]([H])(C([H])=O)C(=O)C([H])([H])O[H],2.839
train_9469,[H]O[C@@]1(C([H])=O)C([H])([H])O[C@@]2([H])C([H])([H])[C@]21[H],1.641
train_9470,[H][N-]C1OC([H])([H])C([H])([H])O[C@]1([H])OC([H])([H])[H],3.0678
train_9471,[H]C1=C([H])C234OC2(C([H])([H])[H])(C3([H])[H])[C@]4([H])C1([H])[H],1.6234
train_9472,[H]C#CC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.6806
train_9473,[H]C#C[C@]1([H])C([H])([H])C(C([H])([H])[H])=C([H])[C@]1([H])C([H])([H])[H],0.8505
train_9474,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C(=O)[C@]2([H])N([H])[C@]12[H],4.1184
train_9475,[H]C1=C(C([H])([H])[H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]23[H],0.4076
train_9476,[H]O[C@]1([H])[C@@]2([H])[N@H+]3C([H])([H])C(=O)[C@@]3([H])[C@@]12[H],2.4862
train_9477,[H]C1([H])OC(=O)OC([H])([H])C([H])([H])OC1([H])[H],4.7065
train_9478,[H]OC1=NOC(N([H])[H])=N1,4.386
train_9479,[H]C1([H])C([H])([H])[C@@]23C([H])([H])C([H])([H])[C@]2([H])O[C@]1([H])C3([H])[H],1.5043
train_9480,[H]O[C@@]12[C@@]3([H])C(=O)[C@]1([H])[N@@H+]1[C@@]3([H])[C@@]12[H],2.3097
train_9481,[H][N-]C1=C(F)C(N([H])[H])=C([H])NO1,4.7786
train_9482,[H]C(=O)N([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.5102
train_9483,[H][N-][C@@H]1O[C@]23C([H])=C([H])[C@]([H])(C2([H])[H])[C@@]13[H],2.6159
train_9484,[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],2.249
train_9485,[H]/N=C(/C(=O)C([H])([H])C([H])([H])[H])N([H])C([H])=O,1.9226
train_9486,[H][C+]([NH2+]C([H])([H])[H])OC(=O)N([H])C([H])([H])C([H])([H])[H],2.0027
train_9487,[H]C1=NC(C([H])([H])[H])=C(N(=O)=O)N1[H],3.1436
train_9488,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])N([H])[C@]2([H])C1([H])[H],2.6454
train_9489,[H]O[C@@]1([H])[C@]2([H])OC([H])([H])[C@@]1([H])C(C([H])([H])[H])=C2[H],2.2207
train_9490,[H]OC([H])([H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])=O,2.1946
train_9491,[H]C([H])([H])C1=C(C([H])([H])[H])[C@@]2([H])N(C1=O)C2([H])[H],4.6429
train_9492,[H]C(=O)C1=NOC([H])=C([H])C1=O,4.2927
train_9493,[H]OC1=NC(N([H])C([H])([H])C([H])([H])[H])=NN1[H],1.0818
train_9494,[H]OC1=C(C([H])([H])[H])C(C([H])([H])[H])=C([H])N=C1[H],3.9793
train_9495,[H]O[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],1.3947
train_9496,[H]N([H])C(=O)[C@@]1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])O1,4.4428
train_9497,[H]C([H])([H])[C@]1([H])[C@@]2([H])C(=O)[C@]3([H])[N@H+]2C([H])([H])[C@]13[H],3.5827
train_9498,[H][N-]C1OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])=O,3.0727
train_9499,[H]C#C[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H],1.7267
train_9500,[H]OC([H])([H])[C@@]12N([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],2.2948
train_9501,[H]O[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],1.2983
train_9502,[H]C1([H])C([H])([H])[C@]2([H])O[C@]([H])(C1([H])[H])[C@]1([H])O[C@]21[H],0.4819
train_9503,[H]N1C([H])([H])[C@]1([H])C#CC([H])([H])[NH+]1C([H])([H])C1([H])[H],0.8893
train_9504,[H][N-]C(OC1=C([H])C([H])=NO1)C([H])([H])[H],4.0236
train_9505,[H]C1=C([H])C(C([H])([H])[C@]2([H])N([H])C2([H])[H])=NO1,1.9156
train_9506,[H]C1=NN([H])C2=C1N([H])C([H])([H])C([H])([H])C2([H])[H],3.2617
train_9507,[H]O[C@]1(C([H])=O)C([H])([H])[C@]1([H])C(=O)C([H])([H])[H],2.2526
train_9508,[H]C1=NC2=C(N=C1[H])ON=N2,3.3146
train_9509,[H][C+]1[NH2+][C@@]2([H])C([H])([H])[C@@]([H])(O1)[C@]2([H])C#N,2.9398
train_9510,[H]OC([H])([H])[C@]12O[C@]([H])(C1([H])[H])[C@@]1([H])N([H])[C@@]21[H],3.2108
train_9511,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]1(C([H])([H])[H])OC1([H])[H],1.8202
train_9512,[H]N1C([H])([H])[C@@]2(N([H])[H])[C@]1([H])[C@@]2(C#N)N([H])[H],3.4799
train_9513,[H]O[C@@]([H])(C#N)[C@@]12N([H])[C@]1([H])C([H])([H])C2([H])[H],3.5742
train_9514,[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C([H])=O,4.2786
train_9515,[H]C([H])([H])[NH2+]C1O[C@]2([H])C([H])([H])[C@]2([H])OC1([H])[H],2.4673
train_9516,[H]C([H])([H])O[C@]12C([H])([H])[C@@]1([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],0.9351
train_9517,[H]N1[C@@]2([H])[C@@]3(C([H])([H])[H])OC([H])([H])[C@@]3([H])[C@@]12C([H])([H])[H],3.1505
train_9518,[H]OC1([H])C23([H])OC12([H])C31C([H])([H])C([H])([H])C1([H])[H],1.979
train_9519,[H]C1=C(OC([H])([H])C#N)N=NO1,1.7085
train_9520,[H]N(C([H])([H])[H])[C@]1(C([H])([H])[H])C([NH2+]C([H])([H])[H])OC1([H])[H],2.2921
train_9521,[H]C(=O)C1=C([H])C(N([H])[H])=C(C([H])([H])[H])O1,5.2673
train_9522,[H][N-]C1=C([H])N=[N+]([H])C(N([H])[H])=C1C([H])([H])[H],4.297
train_9523,[H]C1=NC(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H],1.7009
train_9524,[H]OC([H])([H])[C@@]1([H])N=C([H])OC([H])([H])C1=O,3.0824
train_9525,[H][C@@]12O[C@@]3([H])[C@]1(C#N)[C@]1([H])[C@@]3([H])[C@]21[H],4.2266
train_9526,[H]O[C@@]1([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@]2([H])C([H])([H])[H],1.6109
train_9527,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[H],3.1659
train_9528,[H]C#CC([H])([H])C1=C([H])C([H])=C([H])N1C([H])([H])[H],1.7236
train_9529,[H]O[C@]1([H])C2(C([H])([H])OC2([H])[H])[C@]1([H])C([H])=O,2.8427
train_9530,[H]C([H])([H])[C@@]1([H])C([H])([H])[N@H+]2C([H])([H])[C@@]2([H])[C@@]2([H])O[C@@]12[H],1.1656
train_9531,[H]C1=NC(OC([H])([H])[H])=C([H])OC1=O,3.6336
train_9532,[H]O[C@]1([H])C([H])([H])O[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H],0.6969
train_9533,[H]C(=O)C([H])([H])C1=C([H])N([H])C([H])=N1,4.9465
train_9534,[H]C([H])([H])C#CC([H])(C#CC([H])([H])[H])C([H])([H])[H],0.2647
train_9535,[H][N-]C1O[C@@]23C([H])([H])O[C@]2(C1([H])[H])C3([H])[H],1.7277
train_9536,[H]C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])[C@]1([H])C(=O)C([H])([H])C1([H])[H],2.5521
train_9537,[H]C([H])([H])C([H])([H])[N@@H+]1[C@]2([H])C(=O)[C@@]1(C([H])([H])[H])C2([H])[H],2.0652
train_9538,[H]O[C@@]1([H])C([H])([H])O[C@@]2([H])C([H])([H])[C@]21C#N,2.4589
train_9539,[H]OC1=NC(=O)N([H])N=C1N([H])[H],4.8624
train_9540,[H]/C1=C(\[H])C([H])([H])/C([H])=C(/[H])C([H])([H])OC1([H])[H],1.3261
train_9541,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@]23OC([H])([H])[C@@]1([H])C3([H])[H],1.3024
train_9542,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])OC([H])([H])[C@]12[H],0.5093
train_9543,[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]2(N([H])C2([H])[H])C1([H])[H],2.2262
train_9544,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])[H],1.1123
train_9545,[H]C([H])([H])C(=O)C#CC#CC([H])([H])C([H])([H])[H],4.1662
train_9546,[H]C1([H])C(=O)C([H])([H])C1([H])C#CC#N,3.303
train_9547,[H]OC1=C(N([H])[H])N([H])C(C([H])([H])[H])=C1O[H],1.6941
train_9548,[H]OC([H])([H])[C@]1([H])[C@@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]21[H],1.3356
train_9549,[H][N-]C1=[N+]([H])N=NC([H])=C1C([H])=O,3.3887
train_9550,[H]C1([H])OC(=O)[C@]2([H])C([H])([H])[C@]3([H])[C@@]1([H])[C@@]32[H],4.6977
train_9551,[H]C([H])([H])C(=O)[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],2.8675
train_9552,[H]O[C@@]([H])(C(=O)C([H])([H])[NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],3.5418
train_9553,[H]C#C[C@]1([H])[C@]2([H])C(=O)N([H])[C@]12C([H])([H])[H],3.7805
train_9554,[H]C1([H])OC([H])([H])C12O[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[H],2.6725
train_9555,[H]OC([H])([H])[C@@]12C([H])([H])[C@]1([H])C(=O)[C@]2([H])C([H])([H])[H],3.0209
train_9556,[H]C1([H])OC(=O)[C@]1([H])C#CC#N,4.8944
train_9557,[H]N1C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],2.4124
train_9558,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H],1.2578
train_9559,[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])C#CC([H])([H])[H],4.5465
train_9560,[H]O[C@]12C([H])([H])OC([H])([H])[C@@]1([H])/C([H])=C(/[H])C2([H])[H],2.0404
train_9561,[H]C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[C@]32[H],0.22
train_9562,[H]C([H])([H])C1(C([H])([H])[H])C(=O)[C@]2([H])O[C@]2([H])C1([H])[H],2.8199
train_9563,[H][N-][C+]([H])OC1=NC(O[H])=C([H])O1,2.6487
train_9564,[H]OC([H])([H])[C@@]([H])(O[C@@]1([H])C([H])([H])[C@@]1([H])O[H])C([H])([H])[H],2.3689
train_9565,[H]C(=O)C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C([H])=C1[H],3.842
train_9566,[H]O[C@@]12C(=O)C([H])=C(C([H])([H])[H])[C@]1([H])C2([H])[H],3.5562
train_9567,[H]O[C@@]([H])(C1=C(C([H])([H])[H])N([H])C([H])=C1[H])C([H])([H])[H],2.5574
train_9568,[H]N1[C@]2([H])[C@@]3([H])N(C(=O)C([H])([H])[H])[C@]2([H])[C@@]13[H],3.9436
train_9569,[H]C1=C([H])C2=C(ON=C2C([H])([H])[H])O1,3.5529
train_9570,[H]O[C@@]12C([H])([H])C([H])([H])O/C([H])=N\[C@]1([H])C2([H])[H],2.8225
train_9571,[H]C#C[C@]([H])(C([H])([H])[H])C1(C([H])=O)C([H])([H])C1([H])[H],2.6197
train_9572,[H]C1=C([H])N([H])C([C@@]2(C([H])([H])[H])N([H])C2([H])[H])=C1[H],1.944
train_9573,[H]N1[C@]2([H])C([H])([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[H],2.5182
train_9574,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],1.3592
train_9575,[H]C1=NC([H])=NC(N(C([H])([H])[H])C([H])([H])[H])=N1,2.8326
train_9576,[H]N([H])C1=NC([C@]2([H])N([H])C2([H])[H])=NO1,3.5982
train_9577,[H]O[C@@]12[C@@]3([H])O[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[H],0.8279
train_9578,[H]C1=NC([H])=C([H])N=C1C([H])([H])[H],0.5825
train_9579,[H]C#C[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])O[H],1.5186
train_9580,[H]C#CC#C[C@]([H])(O[H])C([H])([H])C([H])([H])O[H],0.7319
train_9581,[H]C1([H])[N@@H+]2[C@]3([H])C(=O)[C@@]1([H])[C@@]2(C([H])([H])[H])C3([H])[H],2.477
train_9582,[H]C([H])([H])O[C@@]1(C([H])([H])[H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],1.2108
train_9583,[H]C1([H])C([H])([H])C12O[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]21[H],1.3525
train_9584,[H]C(=O)[C@]([H])(OC([H])([H])C([H])([H])[H])[C@]1([H])OC1([H])[H],2.6818
train_9585,[H]N([H])C(=O)C([H])([H])[C@@]([H])(C#N)N([H])[H],4.5702
train_9586,[H]C#CC(=O)[C@@]1(C([H])([H])O[H])OC1([H])[H],3.5513
train_9587,[H]C#C[C@]1([H])C([H])([H])[C@]2([H])N([H])[C@]12C([H])([H])C([H])([H])[H],2.2009
train_9588,[H]C1=C([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N1[H],2.9644
train_9589,[H]C#C[C@]1([H])[N@H+]2C([H])([H])[C@]1(C([H])([H])C([H])([H])[H])C2([H])[H],2.1234
train_9590,[H]C#CC([H])([H])[C@@]12OC([H])([H])[C@]1([H])C([H])([H])C2([H])[H],2.069
train_9591,[H]O[C@@]([H])(C#N)C1(N([H])[H])C([H])([H])C1([H])[H],2.6875
train_9592,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]13C([H])([H])C([H])=C([H])[C@@]23[H],1.5124
train_9593,[H]C1=C(C([H])([H])C([H])([H])[H])[C@@]2(OC2([H])[H])C([H])([H])C1([H])[H],1.7126
train_9594,[H]O[C@@]12C([H])([H])OC([H])([H])[C@]1([H])C([H])([H])C2([H])[H],1.2235
train_9595,[H]C1([H])O[C@]2([H])C([H])([H])[C@]12[C@]1([H])O[C@]1([H])C([H])([H])[H],2.0301
train_9596,[H]O[C@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1([H])[H],2.1943
train_9597,[H][N-]C1[N@@H+]2C([H])([H])[C@]2([H])[C@]1(C#N)O[H],4.2946
train_9598,[H]C1=C(C#N)C([H])([H])[C@]2([H])N([H])[C@]12C([H])([H])[H],5.5547
train_9599,[H]C#C[C@]1([H])[C@]([H])(C([H])=O)[C@]1([H])C([H])([H])[H],3.0678
train_9600,[H]C(=O)[C@]1([H])O[C@]1([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.41
train_9601,[H]O[C@@]([H])(C#N)[C@@]1(C([H])([H])[H])O[C@]1([H])C([H])([H])[H],4.1508
train_9602,[H]C([H])([H])O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])O[C@]12[H],1.0672
train_9603,[H][N-][C+]([H])OC1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],2.2281
train_9604,[H]O[C@]1([H])C([H])=C([H])C([H])([H])[C@]2([H])N([H])[C@@]21C([H])([H])[H],2.4138
train_9605,[H]C#C[C@]12N([H])[C@](C#C[H])(C1([H])[H])C2([H])[H],1.536
train_9606,[H]O[C@]1(C#N)C([H])([H])[N@@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],2.85
train_9607,[H]C(=O)N([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],3.6532
train_9608,[H]O[C@]([H])(C([H])([H])C([H])=O)C([H])([H])N([H])C([H])=O,1.4717
train_9609,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@@]1(C#N)C([H])([H])[H],3.9185
train_9610,[H]O/N=C(\C([H])([H])[H])[C@@]12C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],0.4842
train_9611,[H]C(=O)[C@@]12C([H])([H])[C@]1([H])C([H])([H])[C@]2([H])OC([H])([H])[H],3.6506
train_9612,[H]C#CC([H])([H])[C@]1(C([H])([H])C#N)N([H])C1([H])[H],4.7565
train_9613,[H][N-][C@@H]1[N@H+]2[C+]([H])[NH2+][C@@]3([H])[C@]1([H])[C@@]23C([H])([H])[H],2.5165
train_9614,[H]C#C[C@]1([H])[C@@]2([H])OC([H])([H])[C@]1([H])C([H])([H])C2([H])[H],1.2207
train_9615,[H]OC1=NC(C([H])([H])C([H])=O)=C([H])N1[H],4.0353
train_9616,[H]O[C@@]([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H],1.8851
train_9617,[H]O[C@](C([H])=O)(C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.9514
train_9618,[H]C1=C(C([H])([H])[H])N=NN([H])C1=O,1.7913
train_9619,[H]C(=O)C([H])([H])[NH2+]C1OC([H])([H])[C@]1([H])C([H])([H])[H],4.8793
train_9620,[H]C([H])([H])O[C@@]1([H])O[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])[H],0.5195
train_9621,[H]C1=NC(F)=C(N([H])[H])N=C1C([H])([H])[H],2.1199
train_9622,[H]N1[C@]2([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]12[H],3.2486
train_9623,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H],1.0377
train_9624,[H]C1=NC(C2([H])C([H])([H])C2([H])[H])=C([H])O1,1.3152
train_9625,[H]O[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H],2.9321
train_9626,[H]OC([H])([H])[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H],1.0935
train_9627,[H]C(=O)[C@@]12C([H])([H])C([H])([H])O[C@]1([H])[C@]2([H])C([H])([H])[H],2.0055
train_9628,[H]C#C[C@]1([H])N([H])C([H])([H])[C@@]12O[C@]2([H])C([H])([H])[H],0.7055
train_9629,[H]C([H])([H])C1(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C(=O)[C@@]12[H],3.3034
train_9630,[H]OC1=NOC(OC([H])([H])C([H])([H])[H])=C1[H],1.8908
train_9631,[H]N1[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12[H],0.9225
train_9632,[H]/C1=C(\C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]13[H],0.3976
train_9633,[H]C([H])(C#N)[C@]12N(C(=O)C1([H])[H])C2([H])[H],0.7852
train_9634,[H]O[C@@]12/C([H])=C(/[H])C([H])([H])O[C@]1([H])C([H])([H])C2([H])[H],1.6456
train_9635,[H]C1=C(N([H])[H])C(N([H])[H])=C(OC([H])([H])[H])N1[H],1.4071
train_9636,[H]OC([H])([H])[C@@]12[N@@H+](C1([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H],2.5829
train_9637,[H]C(=O)C([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])O[C@]12[H],3.5333
train_9638,[H]OC([H])([H])C1=C(N([H])[H])C([H])=C(N([H])[H])N1[H],2.5893
train_9639,[H]C1=NOC2=C1C([H])([H])C([H])([H])N2[H],4.1989
train_9640,[H]C1=NN([H])C(C([H])([H])C#N)=C1N([H])[H],1.9765
train_9641,[H]C1=C([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],1.0257
train_9642,[H]C#C[C@@]1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.8935
train_9643,[H]C#CC(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])O[H],5.1621
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train_9733,[H]C1([H])C([H])([H])C1([H])C#CC#N,5.7116
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train_9760,[H]C#C[C@]1([H])O[C@]12C([H])([H])[C@]([H])(O[H])C2([H])[H],2.0211
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train_9783,[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)N([H])C([H])([H])[H],3.0842
train_9784,[H]C([H])([H])C([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.637
train_9785,[H]C1=NC(C(=O)N([H])[H])=C([H])C([H])=C1[H],3.0438
train_9786,[H]O[C@]1(C#N)C([H])([H])C(=O)[C@]1([H])C([H])([H])[H],1.3645
train_9787,[H]C1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C1([H])[H])C2([H])[H],0.0715
train_9788,[H]C1=C([H])[C@@]2([H])C([H])([H])O[C@@]2([H])C(=O)N1[H],4.2182
train_9789,[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])[N@@H+]2C([H])([H])C([H])([H])[C@@]21[H],2.9362
train_9790,[H]O[C@@]([H])(C1[NH2+]C([H])([H])[C@@]([H])(C([H])([H])[H])O1)C([H])([H])[H],3.3215
train_9791,[H]N1C(=O)OC([H])([H])[C@]2([H])N([H])[C@]2([H])C1([H])[H],4.8442
train_9792,[H]O[C@]1([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H],2.3872
train_9793,[H]/N=C(\C#N)N([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],3.2543
train_9794,[H]N1C([NH2+]C([H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])C1([H])[H],3.3625
train_9795,[H]O[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C1([H])[H],2.286
train_9796,[H]C1=C([H])N([H])C(C#CC([H])([H])[H])=C1C([H])([H])[H],1.5925
train_9797,[H]C1=C([H])[C@]23N([H])[C@]([H])(C2([H])[H])[C@]3([H])OC1([H])[H],1.7167
train_9798,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]12O[C@@]1([H])C([H])([H])[C@]12[H],2.1372
train_9799,[H]N([H])C(=O)[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.3283
train_9800,[H]O[C@@]1(C#N)C([H])=C([H])[C@@]2([H])N([H])[C@@]12[H],5.1293
train_9801,[H]O[C@]1([H])C(=O)C([H])([H])[C@]1([H])C#CC([H])([H])[H],3.1895
train_9802,[H][N-]C1=C([H])C(C([H])=O)C([H])([H])O1,0.3271
train_9803,[H]OC1=C([H])C(N([H])[H])=C(O[H])C([H])=C1[H],1.6805
train_9804,[H]C(=O)N([H])C([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.7984
train_9805,[H]O[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H],1.5082
train_9806,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])O[C@@]3([H])[C@]2([H])[C@@]13[H],1.6368
train_9807,[H]OC([H])([H])[C@@]1(O[H])C(=O)C([H])([H])[C@]1([H])C([H])([H])[H],2.2274
train_9808,[H]C1=C(N([H])[H])C(C([H])([H])[H])=C([H])N([H])C1=O,5.2816
train_9809,[H]C#C[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])N1[H],2.5523
train_9810,[H]OC1([C@@]([H])(C#CC([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],1.5612
train_9811,[H]C(=O)/C(=N\C([H])([H])C([H])([H])[H])N1C([H])([H])C1([H])[H],2.0408
train_9812,[H]C#C[C@@]1([H])O[C@@]12C([H])([H])[C@@]1([H])N([H])[C@]12[H],1.8671
train_9813,[H]OC([H])([H])C1=NN([H])C(N([H])[H])=C1C([H])([H])[H],3.6848
train_9814,[H]OC([H])([H])C1=NON=C1N([H])[H],3.627
train_9815,[H]C#CC#C[C@@](C#C[H])(O[H])C([H])([H])[H],0.9797
train_9816,[H]C1([H])OC([H])([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H],1.2347
train_9817,[H]O[C@]1(C#N)C([H])([H])C(=O)N([H])C1([H])[H],3.5371
train_9818,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[H],1.3301
train_9819,[H]C(=O)N([H])C1=C([H])N=C([H])O1,3.6551
train_9820,N#CC#CC1=NON=N1,1.5513
train_9821,[H]N1C([H])([H])[C@]12C([H])([H])[C@]1([H])[N@H+]3[C@@]([H])(C1([H])[H])[C@]32[H],2.0476
train_9822,[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],3.0786
train_9823,[H]C#C[C@]1([H])C([H])([H])OC([H])=NC([H])([H])C1([H])[H],1.5621
train_9824,[H]C1=C(N([H])[H])OC(C2([H])C([H])([H])C2([H])[H])=N1,2.3208
train_9825,[H]C#CC(=O)C(=O)[C@]1([H])N([H])C1([H])[H],1.8412
train_9826,[H]O[C@]12C([H])([H])[C@]3([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C3([H])[H],1.3594
train_9827,[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3([H])[C@@]2(C([H])([H])[H])[C@@]31[H],0.9652
train_9828,[H]N([H])C1=NC(C([H])(C([H])([H])[H])C([H])([H])[H])=NO1,2.6576
train_9829,[H]O[C@@]1(C([H])([H])C([H])=O)C([H])([H])[C@@]2([H])C([H])([H])[C@]21[H],3.2899
train_9830,[H]C1=NN(C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1[H],2.2172
train_9831,[H]OC1=NC(N([H])C([H])([H])C([H])([H])[H])=C([H])O1,2.1945
train_9832,[H]C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],1.6925
train_9833,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1(O[H])C2([H])[H],1.9965
train_9834,[H]C#C[C@](O[H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],2.0023
train_9835,[H]C#CC1=NC([H])=C(C#C[H])N1[H],3.1691
train_9836,[H]O[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],1.4695
train_9837,[H]C#CC#C[C@@]([H])(C(=O)N([H])[H])N([H])[H],3.2721
train_9838,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],1.1356
train_9839,[H]C(=O)N(C(=O)C#CC([H])([H])[H])C([H])([H])[H],5.1605
train_9840,[H]C(=O)C(=O)C([H])([H])C#CC#N,4.5271
train_9841,[H]C1=C2C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H],0.4618
train_9842,[H]C([H])([H])OC([H])([H])C([H])([H])OC(=O)C([H])([H])[H],2.5875
train_9843,[H]OC([H])([H])[C@@]1([C@]2([H])C([H])([H])[C@]2([H])C([H])([H])[H])OC1([H])[H],2.0993
train_9844,[H]C([H])([H])OC([H])([H])[C@@]12C([H])([H])OC([H])([H])[C@]1([H])C2([H])[H],2.3694
train_9845,[H]O[C@@]1([H])[C@@]2([H])C(=O)C([H])([H])[C@@]12C#N,3.1302
train_9846,[H]C1=NC(=O)ON=C1N([H])C([H])([H])[H],7.2256
train_9847,[H]O/N=C(/C#CC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],1.3319
train_9848,[H]C1=C([H])N2C(=O)C([H])([H])N([H])C2=N1,2.0124
train_9849,[H]N1C([H])([H])[C@@]1(C#N)[C@]1([H])N([H])C([H])([H])C1([H])[H],1.851
train_9850,[H]C(=O)N([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])OC1([H])[H],2.5409
train_9851,[H]O[C@]12[C@@]3([H])[N@@H+]4C([H])([H])[C@]([H])([C@]1([H])C3([H])[H])[C@@]42[H],2.3316
train_9852,[H]OC([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C#N,5.1751
train_9853,[H]C([H])([H])C1(C([H])([H])[H])[C@]2([H])[C@@]1([H])[C@]1([H])C([H])([H])O[C@]21[H],1.7606
train_9854,[H]OC1(C(=O)N([H])[H])C([H])([H])C1([H])[H],2.8545
train_9855,[H]OC([H])([H])[C@@]1([H])[N@@H+](C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.1465
train_9856,[H][N-]C(C#CC([H])([H])[H])OC(=O)C([H])([H])[H],3.9259
train_9857,[H]OC([H])([H])C([H])([H])C([H])([H])N1C([H])=NC([H])=C1[H],4.9406
train_9858,[H]OC([H])([H])C#CC1=NC([H])=C([H])N1[H],3.3906
train_9859,[H]O[C@]1([H])C([H])=C(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H],2.9521
train_9860,[H]C([H])([H])[C@@]12[N@H+]3C([H])([H])[C@@]3([H])C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],1.3976
train_9861,[H]C1([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C12C([H])([H])C2([H])[H],1.2414
train_9862,[H]C([H])([H])C1(C([H])([H])C#N)C([H])([H])C([H])([H])C1([H])[H],3.9637
train_9863,[H]C1([H])O[C@@]2([H])[C@@]3([H])[N@H+]4C([H])([H])[C@@]4([H])[C@]1([H])[C@]32[H],1.7776
train_9864,[H]C([H])([H])[C@@]12[N@H+]3C([H])([H])[C@@]([H])(O[C@]1([H])C2([H])[H])C3([H])[H],0.3185
train_9865,[H]C1=NC2=C(O1)C(C([H])([H])[H])=C([H])C2([H])[H],1.8801
train_9866,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]2([H])C1([H])[H],1.7362
train_9867,[H][C+]([NH2+]C([H])([H])[H])OC([H])([H])C([H])([H])C(=O)N([H])[H],2.5532
train_9868,[H]OC([H])([H])[C@]1([H])C2=C([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],1.2118
train_9869,[H]C1([H])[N@@H+]2[C@]3([H])[C@@]1([H])OC(=O)[C@]23[H],3.7965
train_9870,[H]C#C[C@@](C#N)(C([H])([H])[H])C([H])([H])C([H])([H])O[H],3.2066
train_9871,[H]O[C@]1([H])C([H])([H])[C@@]2(N([H])C2(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.1563
train_9872,[H]OC([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@]21[H],1.7983
train_9873,[H]O[C@@]1(C([H])([H])[H])C2=C([H])N=NN2C1([H])[H],5.3369
train_9874,[H]O[C@@]([H])(C1=NC([H])([H])C(=O)N1[H])C([H])([H])[H],2.8899
train_9875,[H]C([H])([H])C1=NC(C([H])([H])[H])=C(C([H])([H])[H])O1,1.4563
train_9876,[H]C(=O)/C(=N/C([H])([H])C([H])([H])OC([H])([H])[H])N([H])[H],3.7291
train_9877,[H]C1=NC2=C(O1)[C@]1([H])N([H])[C@@]2([H])C1([H])[H],1.2833
train_9878,[H]C1=C2C(=C([H])N1[H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.1998
train_9879,[H][N-]C1=C([H])C(C#N)=[N+]([H])N=C1[H],2.7868
train_9880,[H]O[C@@]([H])(C1=C([H])N=C([H])C([H])=C1[H])C([H])([H])[H],2.8514
train_9881,[H]C([H])([H])[C@]12[N@@H+]3C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])OC2([H])[H],2.3754
train_9882,[H]C#CC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H],3.5066
train_9883,[H]N1[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H],1.8269
train_9884,[H]N1[C@@]2([H])[C@]1([H])[C@@]13N([H])C([H])([H])[C@@]21N([H])C3([H])[H],3.3645
train_9885,[H]OC([H])([H])[C@]1(C([H])([H])[H])OC([H])([H])[C@@]1([H])C#N,2.7249
train_9886,[H]N1[C@@]2(C([H])([H])[H])C(=O)C([H])([H])[C@@]12C([H])([H])C([H])([H])[H],3.9556
train_9887,[H]OC([H])([H])[C@]12N([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]12[H],2.2103
train_9888,[H]N1C(=O)[C@]2([H])C([H])([H])[C@]3([H])C([H])([H])[C@]12C3([H])[H],3.5594
train_9889,[H]C([H])([H])C1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1([H])O[C@]2([H])C([H])([H])[H],1.4888
train_9890,[H]C([H])([H])C([H])([H])C1([H])C23([H])OC12([H])C3(C([H])([H])[H])C([H])([H])[H],1.7527
train_9891,[H]C([H])([H])[C@@]1([H])[C@]2([H])[C@]3([H])C([H])([H])O[C@]3(C([H])([H])[H])[C@]12[H],1.6767
train_9892,[H]OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H],1.3789
train_9893,[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@@]21C([H])=O,3.6481
train_9894,[H]C1([H])C(=O)OC([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],4.5043
train_9895,[H]O[C@@]12C(=O)O[C@]1([H])[C@]1([H])N([H])[C@]21[H],6.6465
train_9896,[H]C(=O)N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],4.0556
train_9897,[H]ONC1=C(C([H])([H])[H])[C+]([H])[N@H+](C([H])([H])[H])C1([H])[H],2.1578
train_9898,[H]O[C@]12C([H])([H])[C@@]1([H])/C([H])=C(/[H])[C@@]1([H])O[C@]12[H],0.6203
train_9899,[H]OC([H])([H])C1[NH2+]C([H])([H])[C@]2(C([H])([H])[H])[N@H+]1C2([H])[H],3.5463
train_9900,[H]O[C@@]1(C([H])([H])[H])C([H])([H])OC(=O)N([H])C1([H])[H],4.3182
train_9901,[H]C(=O)N1[C@]2([H])C([H])([H])[C@@]1(C([H])=O)C2([H])[H],4.8803
train_9902,[H]ONC1C(=O)C([H])([H])OC1([H])[H],1.7934
train_9903,[H]C([H])([H])OC1(C([H])([H])C([H])([H])C#N)C([H])([H])C1([H])[H],4.1332
train_9904,[H]N([H])C1=C(C([H])([H])[H])C(=O)OC([H])([H])C1([H])[H],6.4123
train_9905,[H]C1([H])O[C@@]23[C@]14O[C@]2([H])[C@]1([H])[C@@]4([H])[C@@]13[H],1.9711
train_9906,[H]N([H])[C@@]1([H])[C@@]([H])(C#N)[N@H+]2[C@@]([H])(C([H])([H])[H])[C@]21[H],4.9378
train_9907,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])C1(C#N)C#N,4.5118
train_9908,[H]O[C@]1([H])C2(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.5202
train_9909,[H]C#CC#CC([H])([H])OC(=O)C([H])([H])[H],1.4548
train_9910,[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])OC1([H])[H],1.6915
train_9911,[H]O[C@@]1([H])[C@]2([H])C([H])=C(C([H])=O)[C@@]1([H])N2[H],3.4142
train_9912,[H]C1([H])O[C@]2(C([H])([H])OC([H])([H])[C@]2([H])C([H])([H])[H])C1([H])[H],2.5806
train_9913,[H]C(=O)[C@@]1([H])O[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.4521
train_9914,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C(=O)N1[H],2.8924
train_9915,[H]C(=O)C1=C(C([H])=O)C([H])([H])C([H])([H])N1[H],2.9134
train_9916,[H]C1([H])O[C@]2([H])[C@]3([H])C45([H])OC34([H])[C@@]5([H])[C@]12[H],2.1509
train_9917,[H]C([H])([H])C(=O)[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]12[H],3.0717
train_9918,[H]C(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])[C@]21[H],1.9098
train_9919,[H]C([H])([H])[C@]1([H])C(=O)[C@@]2([H])[N@@H+]1[C@@]1([H])C([H])([H])[C@@]21[H],1.9597
train_9920,[H][N-]C1O[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])N([H])[C@@]12[H],3.6301
train_9921,[H]C1=C(C([H])([H])[H])N([H])N=C1C([H])([H])C([H])([H])C([H])([H])[H],2.4087
train_9922,[H]C#C[C@]1(N([H])[H])[C@@]([H])(N([H])[H])[C@@]1([H])C#N,4.9363
train_9923,[H]C(=O)[C@]1([C@]2([H])N([H])C2([H])[H])OC1([H])[H],3.4697
train_9924,[H]C1=C(C([H])([H])[H])[C@@]2(C([H])([H])[H])C(=O)[C@]1([H])C2([H])[H],2.5638
train_9925,[H]OC([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@@]21OC([H])([H])[H],1.8762
train_9926,[H]OC([H])([H])C1[NH2+]C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O1,3.0763
train_9927,[H]O[C@]12C(C([H])([H])[H])(C([H])([H])[H])OC([H])([H])[C@@]1([H])C2([H])[H],1.2678
train_9928,[H]OC1=C(N([H])[H])N([H])C(N([H])C([H])([H])[H])=N1,2.3276
train_9929,[H]C1=C([H])[C@@]2([H])O[C@]1([H])[C@]2([H])C#CC([H])([H])[H],1.6325
train_9930,[H]OC([H])([H])C([H])([H])[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])O[H],2.4267
train_9931,[H]O[C@]1([H])[C@@]2([H])[N@@H+]3[C@]([H])(C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]31[H],1.7348
train_9932,[H]O[C@]1([H])/C([H])=C(/[H])C([H])([H])/C([H])=C(/[H])C([H])([H])C1([H])[H],1.1346
train_9933,[H]C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],3.0975
train_9934,[H]ON[C@H]1[C@]2([H])O[C@]2([H])[C@]2([H])O[C@]12[H],3.2123
train_9935,[H][N-]C1=C([H])[C-]([H])[C@@]([H])(C#CC([H])([H])[H])O1,3.7415
train_9936,[H]C#CC1=C(N([H])[H])N=C([H])C([H])=C1[H],1.2789
train_9937,[H][C+]1[NH2+][C@@]2([H])[C@]3(O1)C([H])([H])C([H])([H])C([H])([H])[C@@]32[H],1.9667
train_9938,[H]N1C([H])([H])[C@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])[C@@]21[H],0.7548
train_9939,[H]C1=C(C([H])([H])[H])[C@]2([H])OC([H])([H])O[C@]2([H])C1([H])[H],1.5858
train_9940,[H]C1=NC(OC([H])([H])C([H])([H])[H])=C([H])N1[H],2.452
train_9941,[H]O[C@]12[C@@]3([H])[N@H+](C([H])([H])[C@]31[H])[C@]2([H])C([H])([H])[H],2.195
train_9942,[H]C1=N[C@@]2([H])[C@@]3([H])C([H])([H])O[C@@]([H])(O1)[C@@]23[H],2.0683
train_9943,[H]OC([H])([H])C(=O)OC([H])([H])C#N,2.955
train_9944,[H]C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.2464
train_9945,[H]C(=O)N1[C@@]2([H])C([H])([H])[C@@]3([H])N([H])[C@@]3([H])[C@@]12[H],5.0576
train_9946,[H]C1([H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])OC1=O,2.8862
train_9947,[H]C(=O)C1=C([H])C([H])=NN1C([H])=O,1.4255
train_9948,[H]OC([H])([H])[C@@]([H])(C#CC#N)C([H])([H])C([H])([H])[H],4.5927
train_9949,[H][N-][C@H]1OC([H])([H])C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],3.0367
train_9950,[H]C(=O)OC([H])([H])C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],4.1963
train_9951,[H]N1C([H])([H])[C@]12C([H])([H])[N@@H+](C([H])([H])[H])[C@]2([H])C#N,5.7656
train_9952,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])[N@@H+]4[C@@]1([H])[C@@]2([H])[C@@]43[H],2.1128
train_9953,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])C(=O)O[C@]21[H],3.2102
train_9954,[H]C1=NC([H])([H])C(C([H])([H])[H])=C([H])[C@@]([H])(C([H])([H])[H])O1,2.1337
train_9955,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@]12[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.3137
train_9956,[H]C([H])([H])[C@@]([H])(C#N)[C@]1(C#N)OC1([H])[H],0.8534
train_9957,[H]OC1=NOC(C([H])=O)=C1[H],3.7112
train_9958,[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]1([H])C([H])=O,2.7577
train_9959,[H]C([H])([H])[C@@]12[N@H+]3C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.6177
train_9960,[H]OC([H])([H])[C@@]1([H])OC([H])([H])[C@@]1([H])[NH+]1C([H])([H])C1([H])[H],3.4946
train_9961,[H]C1=C([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C3([H])[H],0.1635
train_9962,[H]C1([H])O[C@@]1([H])[C@]1([H])[N@H+]2C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],1.9964
train_9963,[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@@]21[H],2.2996
train_9964,[H]C1=C(F)C(NC([H])([H])[H])=N[C+]([H])O1,2.7915
train_9965,[H]C1=C([H])[N+]([H])=NN=C1NC([H])([H])[H],4.3693
train_9966,[H]C1([H])OC([H])([H])[C@]2([H])C([H])([H])O[C@@]1([H])[C@@]2([H])C([H])([H])[H],2.1079
train_9967,[H]C1([H])C([H])([H])C([H])([H])[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])C1([H])[H],3.8832
train_9968,[H]OC1(C2([H])C([H])([H])C2([H])[H])C([H])([H])OC1([H])[H],0.7725
train_9969,[H]/N=C(\[H])N1C(=O)[C@]2(OC2([H])[H])C1([H])[H],5.2834
train_9970,[H]OC1=C([H])N(C([H])=O)C(O[H])=C1[H],5.4388
train_9971,[H]OC(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.3177
train_9972,[H]OC([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],3.0521
train_9973,[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])C#N,1.8046
train_9974,[H][N-]C(OC([H])([H])C([H])=O)C(=O)N([H])[H],3.0369
train_9975,[H][N-][C+]([H])OC(=O)C([H])([H])O[C+]([H])[N-][H],2.9741
train_9976,[H]C#C[C@@]1([H])C(=O)C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],2.9791
train_9977,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])O[H],2.5534
train_9978,[H]O[C@]1(C([H])([H])[H])C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],1.7832
train_9979,[H]O[C@@]1([H])C([H])=C([H])[C@@]([H])(C([H])=O)[C@@]1([H])C([H])([H])[H],3.7482
train_9980,[H][N-][C@@H]1O[C@@]2([H])[C@@]3([H])[N@@H+]1[C@@]([H])(C([H])([H])[H])[C@]32[H],3.7785
train_9981,[H]C#CC1=C([H])C(=O)C([H])([H])[C@]1([H])O[H],4.1206
train_9982,[H]C(=O)[C@]1([H])C([H])=C([H])N([H])C(=O)N1[H],4.6515
train_9983,[H]C#CC([H])(C#C[H])C(=O)C([H])=O,0.5365
train_9984,[H]C#C[C@@]1([H])[C@@]2([H])N([H])[C@@]2([H])[C@]12OC2([H])[H],1.7889
train_9985,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])O[C@@]1([H])[C@]1([H])OC1([H])[H],1.6616
train_9986,[H]C1=C([H])[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C1=O,3.4153
train_9987,[H]O[C@]12[C@]3([H])[C@@]1([H])[C@@]1(C([H])([H])[H])[C@]3([H])[C@@]21[H],1.5072
train_9988,[H]O[C@@]12C(=O)N([H])[C@]13C([H])([H])[C@@]2([H])C3([H])[H],2.9209
train_9989,[H]C#CC1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1=O,3.3376
train_9990,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H],1.4598
train_9991,[H]C1=N[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])O1,2.1588
train_9992,[H]C([H])(C#N)C([H])([H])C([H])([H])C(=O)C#N,2.69
train_9993,[H]O[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],2.8802
train_9994,[H]C#C[C@@]1(C#N)O[C@@]1([H])C#N,1.0194
train_9995,[H]OC([H])([H])[C@@]12C([H])=C([H])[C@]([H])(O[H])[C@]1([H])C2([H])[H],2.1839
train_9996,[H]C1=NC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,2.2825
train_9997,[H]C1([H])C([H])([H])[C@]2([H])O[C@]3([H])[C@@]1([H])O[C@]23C([H])([H])[H],0.2428
train_9998,[H]C1=C([H])[C@@]2([H])/C([H])=C(/[H])[C@@]3([H])O[C@]1([H])[C@@]23[H],1.8967
train_9999,[H]C(=O)C([H])([H])N([H])[C@@]([H])(C(=O)N([H])[H])C([H])([H])[H],5.2172
train_10000,[H]C(=O)N([H])C1=C([H])N([H])C(=O)O1,2.0815
train_10001,[H]C#CC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])C(=O)[C@@]21[H],1.9997
train_10002,[H]C(=O)[C@]1([H])C(=O)C(=O)C([H])=C1[H],3.6999
train_10003,[H]ON[C@H]1C(=O)C([H])([H])[C@]2([H])N([H])[C@]12[H],3.728
train_10004,[H]C1([H])C([H])([H])C1([H])[C@@]1([H])O[C@@]2([H])C([H])([H])O[C@]21[H],0.9841
train_10005,[H]N1[C@]2([H])C(=O)[C@@]([H])(OC2([H])[H])[C@@]1([H])C([H])([H])[H],1.8212
train_10006,[H]C1=NC(=O)C(=O)N=C([H])O1,5.419
train_10007,[H]N1[C@]2([H])[C@@]3([H])OC([H])([H])C([H])([H])O[C@]2([H])[C@@]13[H],1.2923
train_10008,[H]O[C@@]1([H])C(=O)N(C([H])([H])[H])C([H])=C([H])C1([H])[H],3.6351
train_10009,[H]/N=C(\N([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],5.3849
train_10010,[H]C1([H])[NH+](C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],1.0237
train_10011,[H]C#C[C@]1(O[H])C([H])([H])[C@@]1([H])OC([H])=O,4.8019
train_10012,[H]O[C@]1([H])[C@@]2(C#N)C([H])([H])N([H])[C@]21C([H])([H])[H],3.905
train_10013,[H]C([H])([H])C(=O)C(=O)N1C([H])([H])C([H])([H])C1([H])[H],2.0474
train_10014,[H][C+]([NH2+]C([H])([H])[H])OC([H])([H])C(=O)N([H])[H],4.9727
train_10015,[H][N-]C1N(C([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],5.1811
train_10016,[H]C(=O)[C@@]1([H])N([H])C(=O)[C@]12OC2([H])[H],3.2234
train_10017,[H]C#CC([H])([H])[NH+]1[C@]2([H])C34([H])OC23([H])[C@@]14[H],1.1444
train_10018,[H]C([H])([H])C([H])([H])[C@]1([H])C(=O)[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],2.9201
train_10019,[H]N1[C@@]([H])(C#N)[C@@]1([H])C([H])([H])C([H])([H])C#N,6.9974
train_10020,[H]C1=C(N([H])C([H])([H])[H])N([H])N=C1N([H])C([H])([H])[H],2.8953
train_10021,[H]C(=O)OC1=C([H])C([H])=C([H])C([H])=C1[H],3.874
train_10022,[H]C1([H])[C@]2([H])[C@]3([H])[N@H+]4[C@]3([H])[C@]3([H])[C@@]4([H])[C@@]1([H])[C@]23[H],1.7647
train_10023,[H]N1C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=O)C([H])([H])[H],4.5595
train_10024,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]12C#N,4.3243
train_10025,[H]C(=O)N([H])[C@@]1(C([H])([H])[H])C([H])([H])O[C@]1([H])C([H])([H])[H],3.6707
train_10026,[H]/C1=N/C(N([H])[H])=C2\N1C([H])([H])C([H])([H])C2([H])[H],3.5612
train_10027,[H]C(=O)C1=NC([H])=C(C([H])([H])C([H])([H])[H])O1,5.2363
train_10028,[H]C1([H])O[C@]2([H])C(=O)[C@@]3([H])[C@]2([H])O[C@@]13[H],1.9375
train_10029,[H]C1=C(C#N)[C@]2([H])O[C@]2([H])C1([H])[H],4.7076
train_10030,[H]OC([H])([H])C(OC([H])([H])[H])(C([H])=O)C([H])=O,3.3381
train_10031,[H]C(=O)[C@]12[N@@H+]3C([H])([H])[C@@]1([H])[C@]3([H])[C@]2([H])C([H])([H])[H],2.4994
train_10032,[H]C#CC([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H],2.8762
train_10033,[H]C1([H])OC([H])([H])C1([H])C([H])([H])[N@@H+]1C([H])([H])[C@]1([H])C([H])([H])[H],2.1085
train_10034,[H]OC1=C(C([H])([H])[H])N([H])C(=O)N=C1[H],5.7279
train_10035,[H]C(=O)N1C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H],4.1979
train_10036,[H]O[C@@]12C([H])([H])[C@]3(OC3([H])[H])[C@]1([H])C2([H])[H],1.5011
train_10037,[H]C1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@@]2(C1([H])[H])C3([H])[H],3.0217
train_10038,[H]C1([H])[C@]2([H])O[C@]2([H])[C@]2([H])C([H])([H])C(=O)[C@]12[H],4.0125
train_10039,[H]C([H])([H])C([H])([H])[C@]1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],2.6747
train_10040,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])N([H])[C@]1([H])C([H])([H])C([H])([H])[H],0.9801
train_10041,[H]C(=O)N1C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])=O,5.0431
train_10042,[H]OC1=C([H])C([H])=NC([H])=NC1=O,3.0412
train_10043,[H]N(C([H])([H])[H])C1(C(=O)C#N)C([H])([H])C1([H])[H],3.4258
train_10044,[H]OC([H])([H])C1=C([H])OC([H])=C1C([H])([H])[H],2.3398
train_10045,[H]OC([H])([H])C1=C([H])[C@]2([H])[N@H+](C([H])([H])C1([H])[H])C2([H])[H],2.4479
train_10046,[H]C#C[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],1.0206
train_10047,[H]C(=O)N1[C@@]2([H])[C@@]3([H])C([H])([H])[C@]1([H])[C@@]23[H],3.9493
train_10048,[H]C#C[C@@]1(C([H])([H])C([H])([H])[H])O[C@]1([H])C([H])([H])C([H])([H])[H],1.7074
train_10049,[H]C1([H])OC([H])([H])C12[N@H+]1[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],2.846
train_10050,[H]OC([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])[N@H+](C([H])([H])[H])[C@]1([H])C([H])([H])[H],2.2832
train_10051,[H]O[C@@]([H])(C#N)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],4.0366
train_10052,[H]C#CC([H])([H])OC([H])([H])[C@@]([H])(C#N)C([H])([H])[H],3.5016
train_10053,[H]C1([H])O[C@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])[C@@]3([H])C1([H])[H],1.4614
train_10054,[H]N([H])C1=NN(C([H])([H])[H])C(N([H])[H])=C1C([H])([H])[H],2.9608
train_10055,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],1.2045
train_10056,[H]ON[C@@H]1C([H])([H])[C@@]([H])(O[H])[C@]12N([H])C2([H])[H],2.2307
train_10057,[H]C(=O)C#CC#C[C@]1([H])OC1([H])[H],3.4006
train_10058,[H]C1([H])C(=O)[C@]2([H])C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]123,2.952
train_10059,[H]C1([H])[N@@H+]2[C@@]1([H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]21[H],0.6045
train_10060,[H]C#CC1([C@]([H])(C#C[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.8773
train_10061,[H]N([H])C(=O)C1=C(N([H])[H])C([H])([H])OC1([H])[H],0.7122
train_10062,[H]OC([H])([H])C([H])([H])C1=NOC(=O)N1[H],4.8373
train_10063,[H][N-]C1O[C@@]([H])(C([H])([H])[H])O[C@@]1([H])C([H])([H])[H],1.9482
train_10064,[H][N-]C1=[N+]([H])C([H])=C([H])C(=O)N1[H],5.398
train_10065,[H]C(=O)C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],2.6402
train_10066,[H]OC1=C(C([H])([H])C([H])([H])[H])OC([H])=C1C([H])([H])[H],1.8383
train_10067,[H]N(C(=O)[C@@]12N([H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H],2.848
train_10068,[H]OC1(C([H])([H])C#N)C23([H])OC12([H])C3([H])[H],2.4973
train_10069,[H]N1[C@@]2([H])C([H])([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@@]12[H],3.7918
train_10070,[H]O[C@]1([H])C([H])([H])[C@@]12C([H])([H])[N@@H+]1C([H])([H])[C@@]12C([H])([H])[H],2.8144
train_10071,[H]C1=C(C([H])([H])[H])[C@@]2([H])O[C@]1([H])[C@]1([H])C([H])([H])[C@]21[H],1.833
train_10072,[H]C1=C(C([H])([H])[H])C([H])([H])N=C(C([H])([H])[H])OC1([H])[H],1.6761
train_10073,[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],2.3616
train_10074,[H]O[C@]12C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C14([H])OC324[H],2.9539
train_10075,[H]C1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]([H])([C@]13[H])[C@]2([H])C([H])([H])[H],0.1271
train_10076,[H]C(=O)C123OC1(C#N)(C2([H])[H])C3([H])[H],2.0878
train_10077,[H]C(=O)[C@@]([H])(C#N)N([H])C([H])([H])C([H])([H])C([H])([H])[H],3.458
train_10078,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.1686
train_10079,[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2(OC([H])([H])C2([H])[H])C1([H])[H],1.599
train_10080,[H]O[C@]1([H])[C@]2([H])[C@]3([H])O[C@]3([H])[C@@]1([H])[C@]2([H])O[H],3.7503
train_10081,[H]C([H])([H])[NH2+]C1O[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],2.3727
train_10082,[H][N-]C1O[C@]2([H])C3(O[C@]12[H])C([H])([H])C3([H])[H],3.0803
train_10083,[H]/N=C(\N([H])C([H])=O)C([H])([H])[NH+](C([H])([H])[H])C([H])([H])[H],5.0156
train_10084,[H]OC([H])([H])C1=C([H])N([H])C([H])=C1C([H])([H])[H],0.3657
train_10085,[H]O[C@@]1([H])C([H])=C([H])N(C([H])=O)[C@@]1([H])C([H])([H])[H],2.1952
train_10086,[H]C1([H])O[C@]23C(=O)C([H])([H])[C@@]2(O1)C3([H])[H],2.4487
train_10087,[H]C#CC1=C([H])C2(OC1([H])[H])C([H])([H])C2([H])[H],0.9995
train_10088,[H]C1=C2[C@]([H])(OC1([H])[H])C([H])([H])[C@@]21N([H])C1([H])[H],2.1804
train_10089,[H]O[C@]1([H])C([H])([H])[C@]2([N@@H+]3C([H])([H])[C@]3([H])C2([H])[H])C1([H])[H],3.0024
train_10090,[H]N([H])C1=C(C([H])([H])[H])N([H])C(=O)O1,4.1842
train_10091,[H]C1=C(C([H])([H])[H])[C@]([H])(C#N)N([H])C([H])([H])C1([H])[H],4.6856
train_10092,[H]OC([H])([H])[C@]1([H])C([H])([H])[C@@]([H])([NH+]2C([H])([H])C2([H])[H])C1([H])[H],2.1441
train_10093,[H]C([H])([H])C([H])([H])[C@]([H])(C(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],2.4716
train_10094,[H]/N=C(\[H])N([H])C(=O)C([H])([H])[C@]1([H])OC1([H])[H],2.8419
train_10095,[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.5767
train_10096,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],2.4324
train_10097,[H]N([H])[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])[C@@]1([H])C#N,4.0352
train_10098,[H]C([H])([H])[C@]12O[C@]3([H])[C@]([H])(C1([H])[H])[C@]23C#N,3.5414
train_10099,[H]OC1=C(N([H])C([H])([H])[H])N([H])C(=O)N1[H],4.2511
train_10100,[H]O[C@@]1(C#N)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])[H],6.0084
train_10101,[H]C#CC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@]21[H],1.7678
train_10102,[H]C([H])([H])C([H])([H])C#CC(=O)OC([H])([H])C([H])([H])[H],2.2643
train_10103,[H]O[C@@]1(C([H])([H])[H])C(=O)C([H])([H])C(C([H])([H])[H])=C1[H],2.6377
train_10104,[H]ON[C@H]1[C@@]2([H])[N@H+]3[C@]1([H])[C@@]3([H])C2([H])[H],1.4924
train_10105,[H]C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],2.8442
train_10106,[H][N-]C1=C(F)C([H])=NC(F)O1,0.9034
train_10107,[H][N-]C1OC([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12[H],4.8309
train_10108,[H]C#CC#CC([H])([H])[C@@]([H])(C#C[H])O[H],1.9487
train_10109,[H]OC([H])([H])C([H])([H])N([H])C1=NON=N1,5.2959
train_10110,[H]C1=C(\[H])C([H])([H])[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])/C([H])=C\1[H],0.2252
train_10111,[H]N([H])[C@]1([H])C(=O)O[C@]1([H])C([H])([H])OC([H])([H])[H],3.6976
train_10112,[H]N1[C@]2(C([H])([H])[H])C(=O)[C@]3([H])O[C@]3([H])[C@]12[H],3.9885
train_10113,[H]C#C[C@]([H])(O[H])C(=O)C1([H])C([H])([H])C1([H])[H],3.3942
train_10114,[H]C([H])([H])C#CC([H])([H])[C@]1([H])C([H])([H])[C@]1([H])OC([H])([H])[H],1.1647
train_10115,[H]C#C[C@@]1(C([H])([H])N([H])C([H])=O)OC1([H])[H],2.3784
train_10116,[H]O[C@@]1([H])[C@]2([H])C(=O)[C@@]1(C([H])=O)N2[H],2.022
train_10117,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@]12C(=O)C([H])([H])C2([H])[H],2.4757
train_10118,[H]ON[C@H]1[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.8903
train_10119,[H]O[C@]1([H])[C@H]([NH2+]C([H])([H])C#N)N([H])C1([H])[H],2.0166
train_10120,[H]C#C[C@]1([H])OC([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],1.0539
train_10121,[H]C1=C(C(=O)N([H])[H])C(C([H])([H])[H])=NN1[H],4.8026
train_10122,[H]OC([H])([H])[C@]1([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.0865
train_10123,[H]O[C@@]1([H])C([H])([H])[C@]2(OC2([H])[H])[C@@]1(O[H])C([H])([H])[H],2.4157
train_10124,[H]ON[C@H]1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]12[H],1.1471
train_10125,[H]/C1=C(\[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],1.0795
train_10126,[H]N([H])C(=O)O[C@]1([H])C([H])([H])[C@]1([H])OC([H])([H])[H],2.6944
train_10127,[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])N1[H],4.8786
train_10128,[H]C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H],3.8667
train_10129,[H]C1([H])[C@]2([H])[C@@]3([H])[N@@H+]4[C@@]3([H])[C@]13OC([H])([H])[C@]423,2.1206
train_10130,[H]C1([H])OC(=O)[C@@]2(OC2([H])[H])C([H])([H])O1,3.1976
train_10131,[H][C+]([NH2+]C([H])([H])[H])OC([H])([H])[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],3.4456
train_10132,[H]C([H])([H])[NH2+]C1O[C@]2([H])C([H])([H])[N@H+](C1([H])[H])C2([H])[H],2.4749
train_10133,[H]C1([H])C([H])([H])C1([H])[C@@]12[N@@H+]3C([H])([H])[C@]3([H])[C@]1([H])C2([H])[H],1.3355
train_10134,[H]C(=O)[C@@]1([H])[N@@H+](C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],2.8986
train_10135,[H]C1=NC([H])([H])C(=O)C2(N1[H])C([H])([H])C2([H])[H],3.8472
train_10136,[H]C(=O)C1=C([H])C(C([H])([H])C([H])([H])[H])=C([H])N1[H],2.9171
train_10137,[H][N-]C1OC([H])([H])[C@]2(C([H])([H])[H])O[C@]12[H],3.6248
train_10138,[H]OC1=NOC([H])=C1C1([H])C([H])([H])C1([H])[H],2.1496
train_10139,[H]C#C/C(=N\O[H])[C@]([H])(C([H])=O)C([H])([H])[H],2.3896
train_10140,[H]N1C(=O)C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1([H])[H],4.049
train_10141,[H]C([H])([H])C#CC([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],1.1026
train_10142,[H]O[C@]1(C#N)C(=O)[C@]2([H])O[C@]12[H],2.1684
train_10143,[H]C#C[C@]1([H])OC(=O)[C@@]1([H])C([H])=O,3.3652
train_10144,[H]OC([H])([H])C1=C([H])N(C([H])([H])C([H])([H])[H])N=C1[H],1.7993
train_10145,[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],3.894
train_10146,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@@]2([H])[C@@]1([H])OC([H])=O,5.8465
train_10147,[H]C1=C([H])N([H])C2=C1C([H])([H])/C(C([H])([H])[H])=C\2[H],1.3456
train_10148,[H]O[C@]12[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])=O,2.7148
train_10149,[H]C([H])([H])[C@]12OC([H])([H])[C@]([H])(C([H])([H])C1([H])[H])[C@]2([H])C([H])([H])[H],1.5229
train_10150,[H]N1[C@@]([H])(C#N)[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],4.7356
train_10151,[H]N(C([H])([H])[H])[C@]12C([H])([H])O[C@@]1([H])[C@@]2([H])C#N,5.3027
train_10152,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]12OC([H])([H])C2=O,1.0637
train_10153,[H]OC([H])([H])[C@@]12C([H])([H])O[C@]1([H])C([H])([H])C2([H])[H],2.4986
train_10154,[H]C#CC(=O)C(=O)C([H])([H])C#N,4.289
train_10155,[H]C1([H])[N@H+]2C([H])([H])C([H])([H])[C@@](C#N)(C1([H])[H])C2([H])[H],3.6183
train_10156,[H]N1[C@]2(C([H])([H])[H])C(=O)[C@@]1([H])C([H])([H])OC2([H])[H],2.8003
train_10157,[H]C1=C2C(=NO1)/C(N([H])[H])=N\C2([H])[H],1.1903
train_10158,[H]O[C@@]1([H])C(=O)N([H])C([H])([H])[C@]12OC2([H])[H],3.2931
train_10159,[H]C([H])([H])N1N=NOC(=O)C1=O,4.2114
train_10160,[H]O[C@]1(C([H])([H])[H])[C@@]2([H])[NH2+][C+]([H])O[C@]21C([H])([H])[H],0.859
train_10161,[H]O[C@]1([H])C(=O)N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],2.9873
train_10162,[H]C#C[C@]([H])(C([H])([H])[H])[C@]1(C([H])([H])O[H])N([H])C1([H])[H],2.0167
train_10163,[H]OC([H])([H])[C@]1(C([H])([H])[H])O[C@@]2([H])[C@@]([H])(O[H])[C@@]12[H],1.7337
train_10164,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]2([H])C([H])([H])[C@@]1([H])O[H],2.7466
train_10165,[H]C([H])([H])[C@]12C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])O[C@@]21[H],1.8659
train_10166,[H]O[C@]12C([H])([H])[C@@]3([H])[C@]([H])(O[C@]31[H])[C@]2([H])C([H])([H])[H],2.2066
train_10167,[H]C1([H])O[C@]2(C([H])([H])[H])C([H])([H])[N@@H+]3[C@@]1([H])C([H])([H])[C@@]32[H],0.4045
train_10168,[H]C([H])([H])[NH2+]C1OC([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],1.1844
train_10169,[H][C+]([NH2+]C([H])([H])C(=O)N([H])C([H])([H])[H])OC([H])([H])[H],2.0444
train_10170,[H]C([H])([H])[N@@H+]1[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H],2.7464
train_10171,[H]N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],3.8878
train_10172,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])OC([H])([H])[H],1.8509
train_10173,[H]O[C@@]12C([H])=C([H])C([H])([H])[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H],1.401
train_10174,[H]C1=C([H])N2C(=C1[H])[C@]1([H])C([H])([H])[C@]21C([H])([H])[H],2.0686
train_10175,[H]C1=C([H])C([H])([H])OC(=O)N1C([H])([H])C([H])([H])[H],4.092
train_10176,[H]N1C(=O)O[C@@]2([H])OC([H])([H])[C@]1([H])C2([H])[H],5.4742
train_10177,[H][N-]C1N([H])C(=O)C([H])=C([H])C1([H])[H],1.8934
train_10178,[H]C1=C([H])C2=C(O1)C([H])([H])/C([H])=C(/[H])C2([H])[H],0.6732
train_10179,[H]C1=C(OC([H])([H])C([H])([H])[H])C(C([H])([H])[H])=NN1[H],2.9535
train_10180,[H]C#C[C@@]1(C([H])=O)C([H])([H])[C@]1(O[H])C([H])([H])[H],2.0358
train_10181,[H]C([H])([H])O[C@@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])O[C@@]12[H],1.548
train_10182,[H]OC1=NN(C([H])([H])[H])C([H])=C1[H],2.3359
train_10183,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C1([H])[H],0.6876
train_10184,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H],1.3345
train_10185,[H]C([H])([H])[C@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]13[H],1.5824
train_10186,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[H],2.1573
train_10187,[H]C([H])([H])O[C@]12C([H])([H])[C@@]3([H])[C@]([H])(O[C@@]13[H])C2([H])[H],2.463
train_10188,[H]C(=O)C([H])([H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],3.7637
train_10189,[H]C1=C([H])[C@@]23C([H])([H])C([H])([H])[C@@]2(C1([H])[H])[C@]3([H])C([H])([H])[H],0.1754
train_10190,[H]O[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])[H])[N@H+]2C([H])([H])[C@]21[H],1.1098
train_10191,[H]C([H])([H])[C@@]1([H])C(=O)[C@@]2([H])C([H])([H])[C@]21C#N,2.493
train_10192,[H]O[C@]1([H])[C@@]2([H])OC(=O)O[C@]1([H])C2([H])[H],5.1011
train_10193,[H]C1=C([H])[C@@]2(C#N)O[C@]1([H])[C@]2([H])C([H])([H])[H],4.6149
train_10194,[H]C1=C([H])C(C([H])([H])[H])=C([H])C(N([H])[H])=C1F,1.6615
train_10195,[H]C(=O)N1C([H])([H])C([H])([H])[C@@]1([H])C#N,4.1251
train_10196,[H]O[C@@]1(C([H])([H])OC([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],2.1004
train_10197,[H]C1([H])[N@H+]2[C@]3([H])[C@@]2([H])[C@@]1([H])[C@@]3([H])C([H])([H])C#N,2.5096
train_10198,[H]C1=C(C([H])([H])OC([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],2.2644
train_10199,[H]OC1=C([H])C([H])=C([H])N=C1N([H])C([H])([H])[H],2.5433
train_10200,[H]N1C(=O)N2C([H])([H])C(=O)[C@]2([H])C1([H])[H],2.9926
train_10201,[H]N1C(=O)[C@]2([H])O[C@]([H])(C1([H])[H])C2([H])[H],4.0364
train_10202,[H]C(=O)[C@]1([H])C([H])([H])N([H])[C@]1(C#N)C([H])([H])[H],2.9223
train_10203,[H]C#C[C@@]1(O[H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],1.3871
train_10204,[H]C([H])([H])OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])OC1([H])[H],2.7042
train_10205,[H][N-]C1=C([N-][H])N(C([H])([H])[H])C([H])=NN1[H],2.6442
train_10206,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H],0.2296
train_10207,[H]C1=C([H])N([H])C(C([H])([H])C(=O)C([H])([H])[H])=C1[H],2.4371
train_10208,[H]C1=C([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]4([H])[C@@]1([H])[C@]4([H])[C@]23[H],0.5464
train_10209,[H]C([H])([H])C#CC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.1907
train_10210,[H]C#C[C@@]1([H])C([H])=C([H])[C@]2([H])C([H])([H])[N@H+]1C2([H])[H],1.5352
train_10211,[H]O[C@@]12C([H])([H])OC([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C2([H])[H],0.6482
train_10212,[H]O[C@@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],2.7648
train_10213,[H]O[C@@]1(C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])([H])OC1([H])[H],1.7561
train_10214,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C#N)[C@]12OC2([H])[H],3.9347
train_10215,[H]C([H])([H])C1[NH2+]C2(C([H])([H])O1)C([H])([H])C([H])([H])C2([H])[H],0.9567
train_10216,[H]C1([H])[NH+]([C@]2([H])[C@@]3([H])O[C@]2([H])C([H])([H])C3([H])[H])C1([H])[H],1.9752
train_10217,[H][N-]C1OC2=C(N([H])N=N2)C1([H])[H],4.0456
train_10218,[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.2752
train_10219,[H]C#CC1(C([H])([H])[C@]2([H])OC2([H])[H])C([H])([H])C1([H])[H],2.2885
train_10220,[H]OC([H])([H])C1=C([H])N(C([H])([H])[H])C([H])=C1N([H])[H],1.0045
train_10221,[H]C(=O)C1=C([H])C2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],3.8376
train_10222,[H]O[C@@]12[C@@]3([H])N([H])[C@]1([H])[C@]2([H])O[C@]3([H])C([H])([H])[H],1.7069
train_10223,[H]O[C@@]1([H])[C@@]2(C([H])([H])[C@@]3([H])N([H])[C@@]23[H])[C@@]1([H])O[H],1.4008
train_10224,[H]C1([H])OC([H])([H])C12C13([H])OC21([H])C3([H])[H],1.871
train_10225,[H]C#C[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.6307
train_10226,[H]C(=O)[C@@]12O[C@]1([H])[C@]1([H])C([H])([H])[C@]1([H])C2([H])[H],2.6092
train_10227,[H][N-]C1N([H])C(=O)[C@@]([H])(C([H])([H])[H])N1[H],0.966
train_10228,[H]C1=NC([H])=C(N([H])[H])OC1=O,5.0101
train_10229,[H]O[C@@]1(C([H])=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],1.5168
train_10230,[H]OC1([C@]2([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H],2.6466
train_10231,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])OC(=O)C1([H])[H],4.5669
train_10232,[H][N-]C1O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])N([H])[C@]12[H],3.6374
train_10233,[H]O[C@]1([H])[C@]([H])(O[H])[C@]1([H])[NH+]1C([H])([H])C1([H])[H],2.5996
train_10234,[H]C(=O)[C@]1([H])OC([H])([H])[C@]2(C([H])([H])[H])N([H])[C@]12[H],3.4806
train_10235,[H]C1([H])C(=O)[C@@]2([H])[C@]1([H])[C@@]1([H])C([H])([H])O[C@@]21[H],4.1969
train_10236,[H]C1=C([H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[H])C1=O,2.8242
train_10237,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]2(OC2([H])[H])C1([H])[H],1.6381
train_10238,[H]C([H])(C#N)OC(C#N)(C([H])([H])[H])C([H])([H])[H],6.0308
train_10239,[H]C([H])([H])C([H])([H])O[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.8998
train_10240,[H]C([H])([H])C(=O)[C@H]1[NH2+]C([H])([H])C([H])([H])[N@@H+]1C([H])([H])[H],2.1367
train_10241,[H]C([H])([H])[NH2+]C1OC2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],2.4182
train_10242,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])N([H])[C@@]2([H])[C@]13O[H],3.2071
train_10243,[H][N-]C1O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],3.1779
train_10244,[H]C1([H])O[C@]2([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C1=O,3.067
train_10245,[H]O[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])OC([H])([H])[H],0.5021
train_10246,[H]C#C[C@]1([H])N([H])C(=O)C(=O)C1([H])[H],5.5254
train_10247,[H][C-]1[C@@H]2C([H])([H])[C@]3([H])[C@@]4([H])[N@H+]([C@]1([H])C4([H])[H])[C@]23[H],1.8733
train_10248,[H]C1([H])O[C@@]1([H])[C@]12C([H])([H])[N@@H+]3[C@@]1([H])C([H])([H])[C@@]32[H],1.9024
train_10249,[H]C1([H])[N@H+]2C([H])([H])[C@@]3([H])[C@]1([H])[C@@]23C([H])([H])C#N,4.6494
train_10250,[H]N1C(=O)C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],3.6599
train_10251,[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])N([H])[C@@]12C([H])([H])[H],2.9371
train_10252,[H]O[C@](C([H])=O)(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],2.8301
train_10253,[H]C1([H])O[C@@]2([H])C([H])([H])[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]23[H],1.3259
train_10254,[H]O[C@@]1([H])C([H])([H])C12C([H])([H])N(C([H])=O)C2([H])[H],5.1892
train_10255,[H]C([H])([H])[C@]12C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]32C([H])([H])[H],0.3089
train_10256,[H]C#CC([H])([H])C([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C#C[H],0.9713
train_10257,[H]C1([H])O[C@]2(C1([H])[H])[C@@]1([H])[C@@]3([H])[N@H+](C3([H])[H])[C@]12[H],1.1216
train_10258,[H][C+]1[NH2+][C@@]2([H])C([H])([H])[C@@]2([H])N1C(=O)C([H])([H])[H],1.0916
train_10259,[H][N-]C1O[C@]2([H])C([H])([H])N([H])[C@@]1(C([H])([H])[H])C2([H])[H],3.6858
train_10260,[H]O[C@@]1([H])[C@@]2([H])C(C([H])([H])C([H])([H])[H])=C([H])C([H])([H])[C@@]12[H],1.716
train_10261,[H]C1([H])C(=O)[C@@]2(OC2([H])[H])C1([H])[H],3.2759
train_10262,[H]C1=NC([H])=C(N([H])C(=O)C([H])([H])[H])O1,4.0688
train_10263,[H]C1([H])C([H])([H])[C@]2([H])[C@]3([H])[C@@]1([H])[C@]3([H])[C@]2([H])C#N,4.1742
train_10264,[H]C([H])([H])C#CC1=NC(C([H])([H])[H])=NO1,2.5119
train_10265,[H]O[C@@]1([H])C([H])([H])C([H])([H])O[C@@]1([H])C1([H])C([H])([H])C1([H])[H],2.5777
train_10266,[H]C1=NOC(C([H])([H])C([H])([H])C([H])([H])[H])=C1N([H])[H],3.8628
train_10267,[H]OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.54
train_10268,[H]C([H])([H])C1=NN2C(=N1)C([H])([H])C2([H])[H],3.0687
train_10269,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@]21[H],1.0665
train_10270,[H]O[C@]1(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]21[H],1.0545
train_10271,[H]C#C[C@]1([H])N([H])[C@@]12C([H])([H])C([H])([H])[C@]2([H])O[H],2.8834
train_10272,[H]C#CC([H])([H])C1(OC([H])([H])[H])C([H])([H])OC1([H])[H],2.0279
train_10273,[H]C(=O)[C@@]1([H])[C@@]2(C([H])([H])[H])O[C@]1([H])C([H])([H])C2([H])[H],2.7485
train_10274,[H]O[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],2.0759
train_10275,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12[H],0.2494
train_10276,[H]C1=C(C([H])([H])[H])[C@]2([H])O[C@]([H])(C1=O)C2([H])[H],4.107
train_10277,[H]O[C@]12C([H])([H])O[C@@]1([H])[C@]1([H])C([H])([H])[C@@]2([H])C1([H])[H],2.5746
train_10278,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@]1(O[H])[C@]21OC1([H])[H],3.1399
train_10279,[H]OC([H])([H])[C@@]1([H])[NH2+][C@H]2N([H])[C@]3([H])[C@@]2([H])[C@]13[H],4.4423
train_10280,[H]C(=O)C([H])([H])[C@]1(C2([H])C([H])([H])C2([H])[H])N([H])C1([H])[H],1.2759
train_10281,[H]C#CC1=C([H])N([H])C([H])=C1C([H])([H])O[H],1.3422
train_10282,[H]C1=C(N([H])[H])C(N([H])[H])=C([H])N1C([H])([H])C([H])([H])[H],1.2535
train_10283,[H]C(=O)C1[NH2+][C@]([H])(C#N)C([H])([H])N1[H],3.5123
train_10284,[H]C#C/C(=N\O[H])[C@@]1([H])C([H])([H])[C@@]1([H])O[H],1.6237
train_10285,[H]O[C@@]1([H])C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]2([H])O[H],1.4162
train_10286,[H]N1[C@@]([H])(C#N)C([H])(C([H])([H])[H])[C@]1([H])C#N,1.6237
train_10287,[H][N-][C+]([H])OC1=C([H])N([H])N=C1[H],2.8366
train_10288,[H]C([H])([H])C([H])(N1C(=O)C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H],3.6635
train_10289,[H]C1([H])C(=O)O[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],4.5001
train_10290,[H]C1=C([H])C(N([H])[H])=NC(F)=N1,4.9146
train_10291,[H]C#C/C(=N\[H])N([H])C(=O)C([H])([H])O[H],6.4159
train_10292,[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]12O[H],2.2919
train_10293,[H]C(=O)C1=C(OC([H])([H])[H])OC([H])=N1,6.7175
train_10294,[H]N(C(=O)[C@]1([H])OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],2.4559
train_10295,[H]C([H])([H])C(=O)C([H])([H])[C@@]1(C([H])([H])C([H])([H])[H])OC1([H])[H],2.2946
train_10296,[H]N([H])C(=O)C([H])([H])[C@]1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],3.8393
train_10297,[H]C([H])([H])[NH2+]C1OC([H])([H])[C@@]2([H])C([H])([H])O[C@@]12[H],3.5879
train_10298,[H]C1=C([H])[C@@]2([H])C([H])([H])[C@@]2([H])[C@@]1([H])OC([H])([H])[H],0.892
train_10299,[H][N-]C1[N@H+](C([H])([H])[H])C([H])([H])[C@@]12O[C@]2([H])C([H])([H])[H],3.9708
train_10300,[H][N-]C1OC([H])([H])[C@@]2(C([H])=O)C([H])([H])[C@@]12[H],2.0529
train_10301,[H]C#CC([H])([H])C(=O)[C@]1([H])N([H])[C@]1([H])C([H])([H])[H],3.3897
train_10302,[H]C1=C([H])C([H])([H])[C@]23C([H])([H])O[C@@]2(C1([H])[H])C3([H])[H],1.7067
train_10303,[H]C(=O)C([H])([H])C(=O)C([H])([H])C#CC([H])([H])[H],3.2283
train_10304,[H]O[C@@]12C([H])=C([H])[C@]3([H])[N@@H+]([C@@]31[H])[C@]2([H])C([H])([H])[H],2.1986
train_10305,[H]OC([H])([H])[C@]1([H])[C@]2([H])C([H])([H])O[C@]([H])(C([H])([H])[H])[C@@]21[H],2.1738
train_10306,[H]C1=NC(N([H])[H])=C([H])C([H])=C1C#N,6.2424
train_10307,[H]C#C[C@]1(C([H])([H])[H])[C@@]2([H])[N@@H+](C([H])([H])[H])[C@]1([H])C2([H])[H],0.8091
train_10308,[H]O[C@]([H])(C(=O)C([H])([H])[H])C(F)(F)F,2.6928
train_10309,[H]C(=O)N([H])C1=NC([H])=C(N([H])[H])N1[H],1.0345
train_10310,[H]C#C[C@@]1(N([H])[H])[C@H]([N-][H])OC1([H])[H],1.1578
train_10311,[H][N-][C@H]1OC([H])([H])[C@@]1([H])C([H])([H])N([H])C([H])=O,3.0514
train_10312,[H]C([H])([H])[C@]1([H])O[C@](C#N)(C([H])([H])[H])C1([H])[H],4.3279
train_10313,[H]OC([H])([H])[C@@]12C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H],1.4967
train_10314,[H]C#CC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C#N)O[H],2.8468
train_10315,[H]C([H])([H])N1C(=O)O[C@]2(C([H])([H])[H])C([H])([H])[C@]12[H],4.6969
train_10316,[H]OC1=NN([H])C(C([H])([H])C([H])([H])O[H])=N1,2.7232
train_10317,[H]C#C[C@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])N([H])[C@@]12[H],2.1048
train_10318,[H][N-][C@H]1[N@@H+]2[C@]3([H])C([H])([H])O[C@@]1([H])[C@]23C([H])([H])[H],3.2857
train_10319,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])OC([H])([H])[H],1.8889
train_10320,[H]N1[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])N([H])[C@@]3([H])[C@@]12[H],2.2469
train_10321,[H]C(=O)[C@]1([H])O[C@]1(C([H])=O)C([H])([H])[H],2.1372
train_10322,[H]C1([H])OC([H])([H])[C@]23C([H])([H])C([H])([H])[C@]12C([H])([H])C3([H])[H],1.4991
train_10323,[H]C([H])([H])OC(=O)C([H])([H])C(F)(F)F,3.4217
train_10324,[H]O/N=C(\C([H])([H])C([H])([H])[H])[C@]1([H])[N@H+](C([H])([H])[H])C1([H])[H],1.0835
train_10325,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])O[C@@]3([H])[C@@]12[H],2.2248
train_10326,[H]OC([H])([H])[C@]1([H])O[C@H]([NH2+]C([H])([H])[H])[C@]1([H])O[H],1.0919
train_10327,[H]N([H])C(=O)[C@@]1([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12[H],1.7575
train_10328,[H]O/N=C(\C([H])([H])[H])C([H])([H])/C(=N/O[H])C([H])([H])[H],0.227
train_10329,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C([H])=O)C([H])([H])[H],3.8245
train_10330,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H],0.1107
train_10331,[H]C1=NOC2=C1C([H])=NN2C([H])([H])[H],1.3793
train_10332,[H]OC([H])([H])[C@]1([H])O[C@]1([H])[C@]([H])(C#N)C([H])([H])[H],1.8171
train_10333,[H]C#CC(N([H])C([H])([H])C#N)(C([H])([H])[H])C([H])([H])[H],4.3641
train_10334,[H]N1C([H])([H])C([H])([H])C(=O)[C@]2([H])OC([H])([H])[C@]12[H],4.3669
train_10335,[H]O[C@]1([H])[C@@](OC([H])([H])C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H],1.7279
train_10336,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])O[C+]([H])[NH2+]C([H])([H])[H],2.6811
train_10337,[H][N-][C@@H]1OC([H])([H])OC(=O)C([H])([H])N1[H],3.043
train_10338,[H]C#CC([H])([H])C#CC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.7096
train_10339,[H]O[C@]12C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]2([H])C([H])([H])[H],1.1415
train_10340,[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])C(=O)C([H])([H])[H],1.394
train_10341,[H]O[C@](C#CC#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],4.485
train_10342,[H]C([H])([H])C1=NON=C1C([H])([H])[H],4.0696
train_10343,[H][N-][C@H]1[N@@H+]2C([H])([H])[C@]2([H])[C@]2([H])O[C@]12[H],2.7389
train_10344,[H]O[C@]1([H])[C@]2([H])C([H])([H])O[C@@]1(C([H])([H])C([H])([H])[H])C2([H])[H],2.6782
train_10345,[H]O[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])O[C@@]21[H],1.8953
train_10346,[H]C(=O)[C@]1(C([H])([H])[H])[C@]2([H])[N@@H+]3C([H])([H])[C@@]1([H])[C@@]32[H],2.7414
train_10347,[H]C(=O)C#C[C@@]1([H])[N@@H+](C([H])([H])C([H])([H])[H])C1([H])[H],3.6675
train_10348,[H][N-][C+]([H])O[C@]([H])(C([H])=O)C([H])([H])C([H])=O,2.8558
train_10349,[H][N-][C@H]1[N@@H+]2C([H])([H])[C@]2([H])[C@]1(O[H])C([H])([H])O[H],2.6091
train_10350,[H]OC1=NOC(=O)O1,3.9731
train_10351,[H]C([H])([H])C([H])([H])[C@@]1(C#N)[C@@]2([H])C([H])([H])O[C@]21[H],3.4059
train_10352,[H]O[C@]12C([H])([H])O[C@@]1([H])[C@@]1(OC1([H])[H])C2([H])[H],3.4469
train_10353,[H]C1=C([H])[C@]([H])(C([H])([H])OC([H])([H])[H])C(=O)N1[H],2.699
train_10354,[H][N-][C+]([H])OC1=C(C([H])([H])[H])N([H])C([H])=C1[H],4.4593
train_10355,[H]N1C(=O)[C@]2(C([H])([H])C#N)C([H])([H])[C@]12[H],5.943
train_10356,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])O[C@@]1([H])[C@]1([H])O[C@@]12[H],0.2764
train_10357,[H]C1=C([H])C([H])([H])N2/C([H])=C(C([H])([H])[H])\C([H])=C\12,1.6211
train_10358,[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[H],3.3233
train_10359,[H]O[C@]([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N,4.3513
train_10360,[H]C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(OC2([H])[H])C([H])([H])C1([H])[H],1.7337
train_10361,[H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[N@@H+]2C([H])([H])[C@@]21C([H])([H])[H],1.9747
train_10362,[H]C#C[C@]1([H])C2(C([H])([H])C2([H])[H])[C@]2([H])O[C@@]21[H],2.0017
train_10363,[H]C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])N([H])C1([H])[H],2.0418
train_10364,[H]C([H])([H])C#CC(=O)OC([H])([H])C#N,4.0151
train_10365,[H]C1([H])OC([H])([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])O1,1.8828
train_10366,[H]C(=O)[C@]12O[C@@]1(C([H])([H])[H])C([H])([H])C([H])=C2[H],3.0601
train_10367,[H]/C1=N/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])OC([H])([H])O1,1.763
train_10368,[H]OC1=C(C([H])([H])[H])N([H])C([H])=C1OC([H])([H])[H],2.48
train_10369,[H]C#CC([H])([H])C([H])([H])C1=C([H])C([H])([H])OC1([H])[H],1.2589
train_10370,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C(=O)[C@]12[H],3.5303
train_10371,[H]C1([H])[C@]2([H])OC(=O)[C@@]3([H])[C@]2([H])[C@@]13[H],4.6489
train_10372,[H]OC([H])([H])C(=O)N1C(=O)C([H])([H])C1([H])[H],2.4351
train_10373,[H]C([H])([H])O[C@@]1(C#N)C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.3886
train_10374,[H]O[C@]1([H])C([H])([H])[C@]1([H])[C@]1([H])O[C@]1([H])C([H])([H])[H],3.0897
train_10375,[H]C#CC([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H],0.8918
train_10376,[H]O[C@]1([H])C([H])([H])[C@]2([H])N([H])[C@@]21C([H])([H])OC([H])([H])[H],2.0868
train_10377,[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]1([H])C([H])([H])O[H],4.5257
train_10378,[H]N1C([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.501
train_10379,[H]C([H])(C#N)C#C[C@@]([H])(OC([H])([H])[H])C([H])([H])[H],4.0368
train_10380,[H][N-]C1=C([H])[C+]([H])N([H])C([H])=C([H])C1=O,7.8954
train_10381,[H]C(=O)C([H])([H])C1=C([H])N([H])N=N1,3.8345
train_10382,[H]O[C@]12C([H])([H])[N@@H+]3[C@@]1(C([H])([H])[H])C([H])=C([H])[C@@]32[H],1.5383
train_10383,[H]C([H])([H])N1C(=O)[C@@]2([H])[N@@H+](C([H])([H])C1([H])[H])C2([H])[H],3.2531
train_10384,[H]C#C[C@@]1(C([H])=O)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H],2.0875
train_10385,[H]C([H])([H])[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])C(=O)C([H])([H])[C@@]21[H],3.1064
train_10386,[H]C(=O)[C@]1([H])OC([H])([H])[C@]12[N@@H+](C([H])([H])[H])C2([H])[H],3.9048
train_10387,[H]C([H])([H])C([H])([H])[C@@]12[N@H+]3[C@@]4([H])[C@]1([H])C([H])([H])[C@]2([H])[C@@]34[H],1.666
train_10388,[H]C([H])([H])C1(C([H])([H])[H])O[C@]2([H])C([H])([H])[C@]([H])(O1)C2([H])[H],1.0307
train_10389,[H]N([H])[C@]1([H])[C@]2(C#N)O[C@]2([H])[C@]1([H])C([H])([H])[H],3.3689
train_10390,[H]C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])C([H])=C1[H],4.4953
train_10391,[H]OC([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])[C@]12OC2([H])[H],2.8412
train_10392,[H]OC1(C(=O)N([H])[H])C23([H])OC12([H])C3([H])[H],1.8249
train_10393,[H]C([H])([H])[C@@]12OC(C#N)[NH2+][C@]1([H])C2([H])[H],5.2409
train_10394,[H]C([H])([H])C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],1.1247
train_10395,[H]C1([H])OC([H])([H])C2(OC2([H])[H])C([H])([H])OC1([H])[H],1.5579
train_10396,[H]/N=C(\C([H])=O)N([H])C([H])([H])C([H])([H])O[H],4.7012
train_10397,[H][C+]1[NH2+][C@]2([H])C([H])([H])[C@@]3(N([H])C3([H])[H])[C@]2([H])O1,1.5311
train_10398,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])[N@H+]3[C@]1([H])[C@]32[H],2.688
train_10399,[H]N([H])[C@]12[C@@H]3[NH2+]C([H])([H])[C@@]1([H])[C@@]2([H])O3,3.2135
train_10400,[H]C([H])([H])[C@]1([H])O[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[H],1.683
train_10401,[H]OC([H])([H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])C1([H])[H],5.6164
train_10402,[H]C1=NC2=C(N=NO2)C([H])=C1[H],4.1775
train_10403,[H]C([H])([H])OC([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])[H],2.4872
train_10404,[H]C(=O)N1N=C(N([H])[H])N=C1[H],2.9017
train_10405,[H]OC([H])([H])C([H])([H])C(=O)N([H])C([H])=O,4.3275
train_10406,[H]C1=C(N(C([H])([H])[H])C([H])([H])[H])ON=C1N([H])[H],3.7132
train_10407,[H]C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@]3([H])O[C@]3([H])C([H])([H])[C@]12[H],1.7993
train_10408,[H]N1C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],3.7292
train_10409,[H]OC([H])([H])[C@]12C([H])([H])[N@@H+]3[C@@]1([H])C([H])=C([H])[C@@]32[H],2.946
train_10410,[H]C1([H])OC([H])([H])C12C([H])([H])C([H])([H])[C@@]21OC1([H])[H],2.7153
train_10411,[H]C#CC#CC123OC1([H])(C2([H])[H])C3([H])[H],1.9613
train_10412,[H]C([H])([H])[C@]1([H])C(=O)[C@]([H])(C#N)C1([H])[H],5.3216
train_10413,[H]C1=C([H])C2=C(O1)C([H])([H])C([H])([H])OC2([H])[H],0.8648
train_10414,[H]C1([H])O[C@@]1([H])[C@@]12[N@H+]3[C@@]4([H])[C@]1([H])[C@]2([H])[C@@]34[H],0.8762
train_10415,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@]3(C([H])([H])[H])N([H])[C@]3([H])[C@]12[H],3.0795
train_10416,[H]C([H])([H])C1(C([H])([H])[H])O[C@@]2([H])C([H])([H])[C@@]2([H])O1,0.924
train_10417,[H]N([H])C(=O)N([H])C([H])([H])C([H])([H])C#CC([H])([H])[H],3.5297
train_10418,[H]C([H])([H])[N@@H+]1C([H])([H])C([H])([H])[C@@]2(C#N)C([H])([H])[C@@]12[H],4.1147
train_10419,[H]C1=C2C([H])([H])O[C@@]2([H])C(=O)[C@@]1([H])C([H])([H])[H],3.4565
train_10420,[H]C#CC(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C#N,5.9748
train_10421,[H][N-]C1OC([H])([H])C2=NC([H])=NN21,3.1844
train_10422,[H]C1([H])[N@@H+]2C([H])([H])[C@@]3(OC([H])([H])[C@]3([H])C([H])([H])[H])[C@@]21[H],2.9893
train_10423,[H]C([H])([H])O[C@@]1([H])C([H])([H])[N@H+](C([H])([H])[H])[C@@]1([H])C#N,5.3159
train_10424,[H]O[C@@]1([H])[C@@]2([H])N([H])[C@@]2([H])[C@]12N([H])C2([H])[H],1.65
train_10425,[H]OC([H])([H])[C@]1(C#N)N([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.4339
train_10426,[H]C#CC([H])([H])[C@@]1([H])[C@]2([H])O[C@@]1([H])C2=O,2.5476
train_10427,[H]OC([H])([H])C#CC#CC([H])([H])C#N,3.7029
train_10428,[H]C1([H])OC([H])([H])[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])C1([H])[H],4.5113
train_10429,[H]C#C[C@@]([H])(O[H])C([H])([H])[C@]1([H])OC1([H])[H],2.8012
train_10430,[H]C1([H])O[C@@]2(C([H])([H])[H])C([H])([H])O[C@@]12C#N,3.1376
train_10431,[H]OC([H])([H])[C@]1([H])C([H])=C([H])C([H])([H])[C@]1(O[H])C([H])([H])[H],2.1847
train_10432,[H]OC([H])([H])[C@]1([H])[N@H+]2[C@@]3([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]23[H],2.9256
train_10433,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@@]2([H])C1([H])[H],1.8071
train_10434,[H]O[C@]1([H])[C@]2([H])C([H])([H])[C@]2([H])[C@]2([H])O[C@@]21C([H])([H])[H],2.0435
train_10435,[H]C(=O)[C@@]12O[C@@]([H])(C1=O)[C@]2([H])C([H])([H])[H],4.2393
train_10436,[H]C1=C([H])C(C([H])([H])C([H])([H])C#N)=NO1,4.7768
train_10437,[H]C(=O)OC1(C#N)C([H])([H])OC1([H])[H],2.2945
train_10438,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],1.0068
train_10439,[H][C+]1[NH2+]C([H])([H])[C@@]2(O1)OC([H])([H])C([H])([H])C2([H])[H],2.9081
train_10440,[H]C([H])([H])C1[NH2+][C@@](C#N)(C([H])([H])[H])C([H])([H])O1,4.2795
train_10441,[H]C1=C(C(=O)N([H])[H])[C@]2([H])C([H])([H])[C@]2([H])N1[H],4.0866
train_10442,[H]ONC1=C(C([H])([H])[H])C([H])=[N+]([H])N=C1[H],2.7537
train_10443,[H]O[C@@]1([H])C([H])([H])[C@]2([H])N3C(=O)[C@@]1([H])[C@@]32[H],4.2486
train_10444,[H]C#C[C@@]1(C([H])([H])[H])[NH2+][C+]([H])N([H])[C@]1([H])C([H])([H])[H],3.0933
train_10445,[H]C1=C(OC([H])([H])[H])N=C(N([H])[H])O1,2.004
train_10446,[H]C1=C(C(=O)N([H])[H])OC(C([H])([H])[H])=N1,4.4508
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train_10450,[H]N1[C@@]2([H])[C@]3([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])[C@]13C#N,4.5235
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train_10456,[H]ONC1C([H])([H])N([H])[C@@]1([H])C#N,4.7936
train_10457,[H]N1[C@@]([H])(C#N)C(=O)[C@@]1([H])C([H])([H])[H],5.4165
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train_10459,[H]C#C[C@@]1([H])N(C([H])=O)C([H])=C([H])C1([H])[H],3.7408
train_10460,[H]C1([H])O[C@@]1([H])[C@@]12C([H])([H])O[C@]1([H])C2([H])[H],2.0005
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train_10462,[H]OC1=C2\OC([H])([H])C([H])([H])N2/N=C\1[H],3.8584
train_10463,[H]O[C@]1([H])[C@]([H])(OC([H])([H])[H])[C@]1([H])C(=O)N([H])[H],2.058
train_10464,[H]/C(=N\C(C#N)(C#N)C([H])([H])[H])N([H])[H],5.6565
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train_10466,[H]C#CC(=O)N([H])C([H])([H])C#CC([H])([H])[H],4.05
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train_10468,[H][C@@]12OC(=O)O[C@]1([H])[C@]2([H])C#N,6.757
train_10469,[H]C#CC1=C([H])C([N-][H])=[N+]([H])N=N1,0.5095
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train_10471,[H]OC([H])([H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[H],3.1249
train_10472,[H]C1=C([H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@]2([H])C1([H])[H],1.7026
train_10473,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@]21[H],1.1253
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train_10475,[H]C#CC([H])([H])[C@@]12OC([H])([H])O[C@]1([H])C2([H])[H],0.7196
train_10476,[H]C1([H])[N@@H+]2[C@@]1([H])[C@]1([H])C([H])([H])OC([H])([H])[C@]21C([H])([H])[H],1.4502
train_10477,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C1=NON=C1[H],4.765
train_10478,[H][N-][C+]([H])O[C@]1([H])[C@@]2([H])C34([H])OC23([H])[C@]14[H],3.4069
train_10479,[H]OC([H])([H])C(=O)[C@]1([H])OC(=O)C1([H])[H],2.4265
train_10480,[H]OC([H])([H])[C@]1([H])O[C@]1([H])[C@]([H])(C#N)N([H])[H],2.0773
train_10481,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])OC1([H])[H],0.9774
train_10482,[H][N-]C1OC([H])([H])[C@@]([H])(N([H])C([H])=O)C1([H])[H],0.9646
train_10483,[H]C(=O)[C@@]1([H])O[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]13[H],3.3422
train_10484,[H]C#CC1=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H],1.7279
train_10485,[H]C([H])([H])[C@]12[N@H+]3[C@]4([H])[C@@]3([H])[C@@]1([H])[C@@]42C#N,3.373
train_10486,[H]C1([H])C([H])([H])C([H])([H])C([H])(OC2([H])C([H])([H])C2([H])[H])C1([H])[H],0.954
train_10487,[H]C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]3([H])[C@@]1([H])[C@]3([H])C2([H])[H],0.2551
train_10488,[H][N-]C1O[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]12[H],2.8591
train_10489,[H]C1([H])OC([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C1([H])[H])C2([H])[H],0.5634
train_10490,[H]C#C[C@]([H])(O[H])[C@]1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],2.3082
train_10491,[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],1.0254
train_10492,[H]O[C@@]12C([H])([H])[N@H+](C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C2([H])[H],1.9151
train_10493,[H]C([H])([H])/C1=C2\C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])C1([H])[H],2.0381
train_10494,[H][N-]C1=N[CH+](C([H])([H])O[H])C([H])=C([H])O1,5.2693
train_10495,[H][N-]C1=C([H])C([H])=C([H])[C-]([H])C(=O)O1,3.9007
train_10496,[H][N-]C1O[C@]2([H])[C@]3([H])O[C@@]1([H])O[C@@]32[H],3.4664
train_10497,[H]O[C@@]1([C@]([H])(O[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.8053
train_10498,[H]C1([H])[N@@H+]2[C@]3(C([H])([H])[H])C([H])([H])[C@@](C([H])([H])[H])(C3([H])[H])[C@@]21[H],1.41
train_10499,[H]O[C@@]1([H])[C@@]2([H])C([H])=C([H])C(=O)[C@@]12[H],3.5225
train_10500,[H]N1[C@@]([H])(C#N)[C@@]([H])(C#N)[C@@]1([H])C([H])([H])[H],7.0739
train_10501,[H]C1([H])O[C@]2([H])[C@]([H])(OC1([H])[H])[C@]2([H])C([H])([H])[H],0.7145
train_10502,[H]C([H])([H])OC([H])([H])/C(=N\O)C([H])([H])[N+]([H])([H])C([H])([H])[H],9.2638
train_10503,[H]C1=C([H])[C@]([H])(C#N)[C@]2([H])C([H])([H])[C@]2([H])C1([H])[H],4.4244
train_10504,[H]C(=O)C([H])([H])[C@]1([H])C([H])([H])[N@@H+]2C([H])([H])[C@]2([H])C1([H])[H],3.0933
train_10505,[H]C([H])([H])C(=O)C(C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.9856
train_10506,[H]O[C@]1([H])[C@]2(O[H])C([H])([H])C(=O)N([H])[C@]12[H],2.8852
train_10507,[H]C1([H])OC(=O)C(=O)C(=O)O1,3.9637
train_10508,[H]C(=O)C([H])([H])[C@]1(C([H])([H])[H])O[C@@]1([H])C#N,2.0378
train_10509,[H]C([H])([H])[N@@H+](C([H])([H])C#N)[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H],4.1404
train_10510,[H]C1([H])C([H])([H])[C@]2(C([H])([H])[H])O[C@]([H])(C1([H])[H])C([H])([H])C2([H])[H],1.3115
train_10511,[H]OC([H])([H])C1=NN([H])C([H])=C1C([H])([H])C([H])([H])[H],2.9055
train_10512,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],1.2607
train_10513,[H]O[C@@]12C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],2.772
train_10514,[H]OC([H])([H])[C@@]12[N@@H+](C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C2([H])[H],2.5897
train_10515,[H]ONC1C([H])=C(C([H])([H])[H])[C@]2([H])O[C@]12[H],2.1182
train_10516,[H]O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[H],4.9331
train_10517,[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])=O)C1([H])[H],3.8732
train_10518,[H]OC([H])([H])[C@]1([H])[C@@]2(OC2([H])[H])[C@]2([H])O[C@]12[H],1.1052
train_10519,[H]C(=O)[C@@]1([H])C([H])([H])[C@]2([H])[N@@H+]3C([H])([H])[C@]3([H])[C@]12[H],1.3485
train_10520,[H]C1=C([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C1([H])[H],0.2369
train_10521,[H]OC([H])([H])C([H])([H])N(C(=O)N([H])[H])C([H])([H])[H],5.6418
train_10522,[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C1([H])[H])C2([H])[H],1.2602
train_10523,[H]O[C@]1(C([H])([H])[H])C([H])([H])OC([H])([H])[C@@]2([H])N([H])[C@]21[H],2.1343
train_10524,[H]C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.9868
train_10525,[H]N1C(=O)C([H])([H])C(=O)N([H])C([H])([H])C1([H])[H],6.1619
train_10526,[H]C1=NN([H])C2=C1C([H])([H])/C(C([H])([H])[H])=C\2[H],2.8677
train_10527,[H]C#C[C@@]12O[C@]1([H])C([H])([H])N([H])C2[N-][H],3.7673
train_10528,[H]C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],2.423
train_10529,[H]C1=C([H])N([H])N=C(C([H])([H])[H])C1=O,4.8095
train_10530,[H]C1=C([H])[C@]2([H])OC(=O)[C@@]1([H])C2([H])[H],4.2681
train_10531,[H]N([H])C1=C(C([H])([H])C([H])([H])C([H])([H])[H])N=NO1,4.8708
train_10532,[H]C1=C(N([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])C1=O,5.5921
train_10533,[H]C([H])([H])C([H])([H])[N@@H+]1[C@@]2([H])C([H])([H])[C@]1([H])[C@]21OC1([H])[H],1.4409
train_10534,[H][C-]1[C@H]2C([H])([H])[C@@]3([H])C([H])([H])[C@@]4([H])[C@]1([H])[C@@]4([H])[C@@]23[H],1.0088
train_10535,[H]N1[C@]2([H])C(=O)[C@@]1([H])[C@]2([H])C([H])([H])OC([H])([H])[H],2.592
train_10536,[H]C#C[C@]1([H])[C@]2([H])OC(=O)[C@@]21O[H],3.5883
train_10537,[H][N-]C(C#N)OC([H])([H])C(=O)C([H])([H])[H],4.8274
train_10538,[H][C+]([NH2+]C([H])([H])[H])OC([H])([H])[C@@]1([H])N([H])[C@@]1([H])C([H])([H])[H],3.4453
train_10539,[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])=O,3.4243
train_10540,[H]C#C[C@@]1(O[H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],2.1904
train_10541,[H]C#CC([H])([H])[C@@]1(O[H])C([H])([H])[C@]1([H])O[H],2.1095
train_10542,[H]O[C@@]1([H])C([H])([H])/C([H])=C2/C([H])([H])C([H])([H])O[C@]21[H],2.0183
train_10543,[H]O[C@@]1([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H],3.8371
train_10544,[H]O[C@@]1([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])N([H])[C@@]12[H],2.5977
train_10545,[H][N-]C1=C([H])C([H])=NC(N([H])C([H])([H])[H])O1,4.0085
train_10546,[H]N1[C@]2([H])C(=O)O[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[H],5.3696
train_10547,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])C(=O)C#N,3.9046
train_10548,[H]C(=O)[C@@]([H])(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])[H],3.7391
train_10549,[H]N([H])[C@]1([H])[C@]([H])(C#N)N([H])[C@]1([H])C([H])([H])[H],3.8496
train_10550,[H]C(=O)[C@@]([H])(OC([H])([H])[H])C([H])([H])C#CC([H])([H])[H],2.995
train_10551,[H]O[C@]1([H])C(=O)C(=O)N([H])C1([H])[H],4.0811
train_10552,[H]C([H])([H])C#CC(=O)[C@]([H])(C#N)C([H])([H])[H],7.1925
train_10553,[H]OC1([C@@]2(C([H])([H])[H])OC2([H])[H])C([H])([H])C([H])([H])C1([H])[H],1.5055
train_10554,[H]O[C@]12C([H])([H])C([H])=C([H])[C@]3([H])[N@H+](C1([H])[H])[C@@]32[H],2.5959
train_10555,[H]C(=O)N([H])[C@@]1([H])C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],3.6602
train_10556,[H]C1([H])O[C@@]([H])(C([H])([H])[C@]2([H])OC([H])([H])C2([H])[H])C1([H])[H],2.1563
train_10557,[H][N-]C1N(C([H])=O)C([H])=C([H])C1([H])[H],1.9264
train_10558,[H]C([H])([H])C(=O)[C@]1(C([H])([H])[H])[N@H+]2C([H])([H])[C@]1([H])C2([H])[H],1.6284
train_10559,[H]C([H])([H])O[C@]1([H])[C@]([H])(C#N)[C@]1([H])C#N,6.7142
train_10560,[H]C1([H])C(=O)[C@@]2([H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])[C@@]21[H],2.9605
train_10561,[H]C#C[C@@]([H])(N1C(=O)C([H])([H])C1([H])[H])C([H])([H])[H],3.2274
train_10562,[H]O/C1=C2\C([H])=C([H])C([H])([H])\C2=N\N1[H],2.4799
train_10563,[H]OC([H])([H])C(=O)N1C([H])([H])[C@]1([H])C([H])([H])O[H],3.679
train_10564,[H][N-]C1OC([H])([H])C2=C1N([H])N=C2[H],1.7789
train_10565,[H][N-]C(OC([H])([H])C([H])([H])C([H])([H])C([H])=O)C([H])([H])[H],3.3577
train_10566,[H][C+]1[NH2+][C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])[N@H+]1[C@]23[H],1.3305
train_10567,[H]C1([H])C(=O)[C@]2(C1([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])C1([H])[H],2.6073
train_10568,[H]C1=C([H])[C@@]([H])(OC2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.9871
train_10569,[H]C1=C([H])C(C([H])([H])[H])=C(N([H])[H])C([H])=C1N([H])[H],1.1192
train_10570,[H]C#C[C@@]1(O[H])[C@]([H])(O[H])[C@]1(O[H])C([H])([H])[H],0.6145
train_10571,[H]O[C@@]1(C([H])=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[H],2.9386
train_10572,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12[H],2.7532
train_10573,[H]C1=NOC([H])=C1[C@]1([H])OC1([H])[H],2.8055
train_10574,[H]O/N=C(\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H],1.6698
train_10575,[H]O[C@]1([H])C([H])([H])[C@@](O[H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],2.4053
train_10576,[H]C1=C([H])[C@]2([H])C3(C([H])([H])C3([H])[H])[C@@]1([H])[C@]2([H])C([H])([H])[H],0.167
train_10577,[H]OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])OC([H])([H])[H],0.3669
train_10578,[H]C(=O)OC([H])([H])C1=C([H])N([H])N=C1[H],2.5035
train_10579,[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O,3.3635
train_10580,[H]C#CC1=NOC(N([H])[H])=N1,2.9842
train_10581,[H]OC([H])([H])C1=C([H])C([H])=NC([H])=C1[H],3.7134
train_10582,[H]C1=C(N([H])C([H])([H])[H])C(N([H])[H])=NO1,3.8007
train_10583,[H]C#CC#CC([H])([H])C([H])([H])O[H],1.5608
train_10584,[H]OC1=C([H])OC(C([H])([H])C([H])([H])C([H])([H])[H])=C1[H],1.982
train_10585,[H][N-]C1OC([H])([H])O[C@]1([H])C#CC([H])([H])[H],2.2858
train_10586,[H]N1N=C(N([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])=N1,1.5249
train_10587,[H]C1=N[C@]2([H])C([H])([H])OC([H])([H])[C@]([H])(O1)C2([H])[H],2.6549
train_10588,[H]OC([H])([H])C(=O)[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])[H],2.9238
train_10589,[H]C([H])([H])[C@@]12C([H])([H])O[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H],1.4852
train_10590,[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])[C@]2([H])C([H])([H])[C@]12C([H])([H])[H],1.4586
train_10591,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],0.8321
train_10592,[H]C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],1.8754
train_10593,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[N@H+]2[C@@]([H])(C#N)[C@]21[H],3.2844
train_10594,[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])N([H])C([H])=O,4.7719
train_10595,[H][C-]1C(=O)[C@@]2([H])[C@@]3([H])[C@@H]1[C@@]1([H])[C@]2([H])[C@@]31[H],4.1767
train_10596,[H]/C1=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])/C([H])=C(/[H])C1([H])[H],0.3045
train_10597,[H]C([H])([H])C#CC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#N,4.1487
train_10598,[H]C1=C([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])OC1([H])[H],0.2732
train_10599,[H]C(=O)[C@@]12N([H])C([H])([H])[C@@]3([H])[C@]1([H])N([H])[C@]32[H],3.9509
train_10600,[H]C(=O)O[C@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])=O,3.8503
train_10601,[H]C1([H])[C@]2([H])O[C@@]3(C([H])([H])[H])[C@]2(C#N)[C@@]13[H],3.588
train_10602,[H]C1=C(C([H])([H])C([H])([H])[H])OC(C([H])([H])C([H])([H])[H])=C1[H],0.0933
train_10603,[H]N1C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],3.7455
train_10604,[H]N([H])C1[NH2+]C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,0.5672
train_10605,[H]O[C@]1([H])[C@@]2([H])O[C@]3([H])[C@]([H])(C([H])([H])C2([H])[H])[C@]13[H],0.9162
train_10606,[H]C1=NC(N([H])C([H])([H])[H])=C([H])C(=O)O1,5.2886
train_10607,[H]C#C[C@]1(O[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]21[H],2.8385
train_10608,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C12C([H])([H])C(=O)C2([H])[H],2.8928
train_10609,[H][N-]C1OC([H])([H])[C@]([H])([C@]([H])(O[H])C([H])([H])[H])C1([H])[H],4.3609
train_10610,[H]N([H])C(=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H],0.4621
train_10611,[H]C(=O)C1=C(C([H])([H])[H])N=NN1C([H])([H])[H],1.5133
train_10612,[H]ONC1C([H])([H])[C@]2([H])N([H])[C@@]1([H])[C@@]2([H])O[H],1.8193
train_10613,[H]O[C@@]12C(=O)C([H])([H])[N@H+](C([H])([H])[H])[C@]1([H])C2([H])[H],2.7166
train_10614,[H]C1=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])OC1([H])[H],1.7096
train_10615,[H]OC1=C([H])N([H])C(N([H])C([H])([H])[H])=N1,3.6378
train_10616,[H]O[C@@]1([H])C([H])([H])N([H])[C@@]1([H])C#N,4.6699
train_10617,[H]/C1=C(\C([H])([H])[H])N([H])C2=C1N=NN2[H],6.2457
train_10618,[H]C1=C([H])[C@@]2([H])O[C@]3([H])C([H])([H])[C@]23C([H])([H])C1([H])[H],2.1065
train_10619,[H]C1=C([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],1.3822
train_10620,[H]O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[H],2.5501
train_10621,[H][N-]C1=C(C([H])([H])[H])[CH+](C([H])([H])[H])N=C([H])O1,1.2482
train_10622,[H]C([H])([H])C1(C([H])([H])[H])O[C@]([H])(C([H])([H])C([H])([H])[H])C1=O,1.1211
train_10623,[H]C1=C(C([H])([H])[H])OC(C#N)=C1N([H])[H],5.6752
train_10624,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])=O,3.3205
train_10625,[H]C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C(=O)[C@@]12[H],2.811
train_10626,[H]C1([H])[N@H+]2C([H])([H])[C@]1([H])[C@@]1([H])[C@]([H])(C#N)[C@@]21[H],4.5631
train_10627,[H]C([H])([H])C(=O)N1C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]12[H],3.8217
train_10628,[H]C([H])([H])C([H])([H])[C@@]([H])(C#N)[C@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])[H],3.8788
train_10629,[H]C#CC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C#N)N([H])[H],2.2751
train_10630,[H][N-]C1OC(=O)[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],3.2038
train_10631,[H]O[C@@]1([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],1.5732
train_10632,[H]C([H])([H])OC(=O)C#CC([H])([H])C([H])([H])[H],2.3901
train_10633,[H]N1N=NC(C([H])([H])[C@]2([H])N([H])C2([H])[H])=N1,1.7125
train_10634,[H]O[C@]12C([H])([H])[C@@H]3[C-]([H])C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],1.6051
train_10635,[H]C#C[C@]1([H])[N@H+]2C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H],1.7068
train_10636,[H]C1([H])[N@H+]2C([H])([H])[C@]34C([H])([H])[C@]([H])(C3([H])[H])[C@]24C1([H])[H],1.4992
train_10637,[H]C(=O)O[C@@]1([H])[C@@]([H])(C#N)[C@@]1([H])N([H])[H],5.2738
train_10638,[H][C-]1[C@H]2C([H])([H])[N@H+]3[C@@]([H])(C1(C([H])([H])[H])C([H])([H])[H])[C@@]23[H],1.0318
train_10639,[H]OC1=C([H])N=C([H])N1C1([H])C([H])([H])C1([H])[H],3.2756
train_10640,[H]OC([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])N([H])[C@@]21C([H])([H])[H],1.7618
train_10641,[H]C(=O)N1[C@]2([H])C([H])=C([H])[C@@]1([H])C2([H])[H],4.0817
train_10642,[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])C([H])([H])[H])[C@@]21[H],2.4392
train_10643,[H]N1[C@@]2([H])C([H])([H])[N@H+]3C([H])([H])[C@]1([H])[C@]32C#N,3.6946
train_10644,[H]C1=C(C([H])([H])[H])[C@]2(C([H])([H])[H])C34([H])OC23([H])[C@@]14[H],2.0133
train_10645,[H]C#C[C@]([H])(C([H])=O)C([H])([H])C([H])([H])OC([H])([H])[H],1.3948
train_10646,[H]C([H])([H])[C@]1([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[C@]12[H])C3([H])[H],0.0881
train_10647,[H]C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],3.2997
train_10648,[H]C#CC(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.4034
train_10649,[H][N-]C1=N[CH+](C([H])([H])[H])C(N([H])[H])=C([H])O1,5.8639
train_10650,[H][N-][C+]([H])O[C@@]([H])(C#N)[C@]([H])(O[H])C([H])([H])[H],4.3048
train_10651,[H]OC([H])([H])[C@@]([H])(C([H])([H])C#N)C([H])([H])C([H])([H])C([H])([H])[H],4.4253
train_10652,[H]OC([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])=O,2.6399
train_10653,[H]O[C@@]([H])(C#N)[C@@]12OC([H])([H])[C@]1([H])C2([H])[H],2.9489
train_10654,[H]OC1=C(C([H])=O)C(C([H])([H])[H])=C([H])N1[H],3.6341
train_10655,[H]C(=O)C123OC1([H])([C@]2([H])C([H])([H])[H])[C@]3([H])C([H])([H])[H],4.274
train_10656,[H]C1=NN=NN1C(=O)C([H])([H])[H],3.2453
train_10657,[H]OC1=C(N([H])[H])OC(=O)N=C1[H],6.8807
train_10658,[H]C(=O)C([H])([H])OC(=O)C(=O)N([H])[H],3.1841
train_10659,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])[C@]12C([H])([H])[H],1.2882
train_10660,[H]O[C@]12C3(C([H])([H])C3([H])[H])[C@]3([H])O[C@@]1([H])[C@@]32[H],2.6349
train_10661,[H]OC([H])([H])C([H])([H])C(=O)C(=O)C([H])=O,3.4653
train_10662,[H]C([H])([H])OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.9932
train_10663,[H]C1=NN(C([H])([H])C([H])([H])OC([H])([H])[H])N=N1,3.0254
train_10664,[H]OC([H])([H])[C@]1([H])N(C([H])=O)C([H])([H])[C@]1([H])O[H],4.7153
train_10665,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[H],1.1627
train_10666,[H]C#C[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(O[H])[C@]12O[H],1.2724
train_10667,[H]C(=O)C1=NN([H])C([H])=C1C#N,5.6617
train_10668,[H]C1([H])OC2=C(ON=N2)C([H])([H])O1,3.9841
train_10669,[H][N-]C1OC(=O)C([H])=C([H])O1,5.1549
train_10670,[H][N-][C@H]1O[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])C1=O,4.6879
train_10671,[H][N-]C1OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H],2.4679
train_10672,[H][C+]1[NH2+][C@@]2([H])[C@@]3([H])N1C(=O)C([H])([H])[C@]32[H],2.8077
train_10673,[H]C([H])([H])[N@H+]1[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H],1.0329
train_10674,[H]OC1=C(C([H])([H])[H])OC([H])=C([H])C1=O,3.3332
train_10675,[H]C#CC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.872
train_10676,[H]C1=C([H])[C@@]23[NH2+][C+]([H])O[C@]2([H])[C@@]3([H])C1([H])[H],1.5899
train_10677,[H]OC([H])([H])[C@](C#N)(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],3.6191
train_10678,[H]C1([H])OC(=O)C([H])([H])C12C([H])([H])C2([H])[H],4.3927
train_10679,[H]C#C[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],1.8718
train_10680,[H]O[C@]12C([H])([H])C([H])([H])[C@](O[H])(C1([H])[H])C2([H])[H],1.7944
train_10681,[H]O[C@@]1([H])C([H])([H])C234OC25([H])[C@@]3([H])N([H])[C@]154,1.9413
train_10682,[H]C1=C([H])[C@]2([H])[C@@]3([H])C([H])([H])[C@]4([H])O[C@]13[C@@]42[H],1.6127
train_10683,[H]OC1=NC([H])=C(F)C(F)=N1,2.3387
train_10684,[H]O/N=C(\C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.5981
train_10685,[H]C([H])([H])[N@H+]1[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]12[H],1.5716
train_10686,[H]C1([H])O[C@]2([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H],1.4352
train_10687,[H]C([H])([H])OC(=O)[C@]1([H])OC([H])([H])OC1([H])[H],2.3998
train_10688,[H]/N=C(/C(=O)OC([H])([H])[H])N1C([H])([H])C1([H])[H],1.4696
train_10689,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@@]([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],1.5553
train_10690,[H]C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],4.3411
train_10691,[H]O[C@]12C([H])([H])[C@@]1([H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]12[H],1.2895
train_10692,[H]O[C@@]1([H])[C@@]2([H])OC([H])([H])C([H])=C([H])[C@@]12O[H],1.4309
train_10693,[H]C([H])([H])[C@@]12O[C@@]3([H])[C@@]([H])(C1([H])[H])[C@@]3([H])C([H])([H])C2([H])[H],1.26
train_10694,[H]C1([H])[C@]23OC([H])([H])[C@@]2([H])[C@]2([H])[C@@]1([H])O[C@]32[H],2.3067
train_10695,[H]C#CC(=O)[C@]1([H])OC([H])([H])OC1([H])[H],3.0662
train_10696,[H]O[C@]([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H],2.1155
train_10697,[H]C#C[C@]1([H])[N@@H+]2C([H])([H])[C@@]3([H])[C@]2([H])[C@@]13O[H],2.2095
train_10698,[H]O[C@]([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],2.2037
train_10699,[H]OC1=C([H])C(C([H])([H])[H])=C(C([H])([H])[H])N1C([H])([H])[H],0.9269
train_10700,[H]O[C@]12C([H])([H])C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])C2([H])[H],2.0412
train_10701,[H]C([H])([H])[N@@H+]1[C@]2([H])C(=O)C(=O)C([H])([H])[C@]12[H],3.8858
train_10702,[H]N1[C@@]([H])(C(=O)N2C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H],4.1911
train_10703,[H]N([H])C(=O)[C@]1([H])N([H])C1([H])[H],3.5751
train_10704,[H]C#C[C@]([H])(O[H])[C@@]([H])([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],2.1029
train_10705,[H]C#CC([H])([H])C#CC([H])([H])C([H])=O,2.1728
train_10706,[H]/C1=C(/[H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(OC1([H])[H])C2([H])[H],1.3775
train_10707,[H]C([H])([H])OC([H])([H])[C@]1([H])[C@@]2([H])O[C@]1([H])C([H])([H])C2([H])[H],2.4782
train_10708,[H]C1=C([H])[C@@]2([H])[N@H+]3[C@]1([H])[C@@]1([H])O[C@]2([H])[C@@]31[H],0.3023
train_10709,[H]N1N=C2OC([H])([H])C([H])([H])N2C1=O,3.5542
train_10710,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C(=O)OC1([H])[H],3.8679
train_10711,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]3([H])[C@@]12O[H],2.4466
train_10712,[H]C#CC1([C@]([H])(C#N)N([H])[H])C([H])([H])C1([H])[H],4.715
train_10713,[H]C#C[C@]1(O[H])C([H])([H])[C@@]2([H])O[C@]21[H],2.8701
train_10714,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]12[H],0.1519
train_10715,[H]C1=C(C([H])([H])[H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H],2.6652
train_10716,[H]C#CC([H])(C#C[H])C(F)(F)F,1.5928
train_10717,[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])C1([H])[H],2.3749
train_10718,[H]O[C@@]1([H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])C([H])=O)[C@]12[H],2.4651
train_10719,[H]C(=O)C#CC([H])([H])C([H])([H])[NH+]1C([H])([H])C1([H])[H],4.2361
train_10720,[H]C#CC1=NOC(C([H])([H])O[H])=N1,1.0003
train_10721,[H]C#C[C@]12[N@H+](C([H])([H])[C@]13N([H])C3([H])[H])C2([H])[H],2.167
train_10722,[H]C#C[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])N([H])[C@@]12[H],1.2097
train_10723,[H]/N=C(\[H])N([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])[H],3.9213
train_10724,[H]O[C@@]1([H])[C@@]([H])(C(=O)N([H])[H])[C@@]1([H])C([H])([H])[H],4.5513
train_10725,[H]C1([H])C(=O)[C@]2([H])C([H])([H])[C@]12[H],3.2426
train_10726,[H]O[C@@]1([H])C([H])([H])[C@@]1([H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C1([H])[H],2.8001
train_10727,[H]O[C@]1([H])[C@]([H])(OC([H])([H])[H])[C@]2([H])OC([H])([H])[C@]12[H],2.1883
train_10728,[H]C(=O)O[C@@]([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],4.3942
train_10729,[H]C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]2([H])[N@@H+](C([H])([H])[H])[C@@]12[H],1.8243
train_10730,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],1.3367
train_10731,[H]O[C@]1(C([H])([H])C#N)C([H])=C([H])C([H])([H])C1([H])[H],3.6526
train_10732,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]1([NH+]1C([H])([H])C1([H])[H])C([H])([H])[H],1.0761
train_10733,[H]OC([H])([H])[C@@]12C([H])([H])O[C@@]3([H])C([H])([H])[C@]1([H])[C@]32[H],2.4506
train_10734,[H]C1=C(C(=O)N([H])[H])N([H])C([H])=C1N([H])[H],4.0023
train_10735,[H]O[C@]1([H])C([H])([H])[C@@]12C(=O)[C@@]([H])(C([H])([H])[H])N2[H],2.7472
train_10736,[H]C1=NC2=C(O1)/C([H])=C(/[H])C2([H])[H],1.5811
train_10737,[H]O[C@]1([H])C([H])([H])[C@](C([H])=O)(C([H])([H])[H])C1([H])[H],2.2392
train_10738,[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@]1(O[H])[C@@]2([H])O[H],3.5862
train_10739,[H]C#CC([H])([H])[N@H+]1C([H])([H])[C@@]1([H])C([H])([H])C#N,4.0083
train_10740,[H]N([H])[C@@]([H])(C(F)(F)F)C([H])(C([H])([H])[H])C([H])([H])[H],0.8751
train_10741,[H]C1=NC(=O)N(C([H])([H])[H])C(=O)O1,1.1651
train_10742,[H]C(=O)N([H])C([H])([H])C1=C([H])C([H])=C([H])N1[H],2.8003
train_10743,[H]O[C@]1([H])C(=O)OC([H])([H])O[C@]1([H])C([H])([H])[H],2.8042
train_10744,[H]C1([H])C(=O)[C@]2([H])C(=O)O[C@@]1([H])C2([H])[H],4.7164
train_10745,[H]O[C@]1([H])C(=O)C([H])=C([H])C([H])=C([H])C1([H])[H],3.626
train_10746,[H]N1N=NC(C([H])([H])[H])=C1C([H])([H])[H],4.6004
train_10747,[H]C([H])([H])C([H])([H])[C@@]12C(=O)C([H])([H])C([H])([H])[C@]1([H])C2([H])[H],2.912
train_10748,[H]O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@@]21[H],4.1886
train_10749,[H]N1[C@]2([H])[C@@]1([H])[C@]1([H])OC([H])([H])[C@]21C([H])([H])[H],3.069
train_10750,[H]N(C([H])([H])[H])[C@@]1([H])C([H])([H])[N@@H+](C([H])([H])[H])[C@@]1([H])C#N,3.2628
train_10751,[H]C1=C([H])[C@]23C([H])([H])[C@]([H])([C@]2([H])C([H])([H])[H])[C@]3([H])C1([H])[H],0.2704
train_10752,[H]C#C[C@]([H])(O[C+]([H])[N-][H])C1([H])C([H])([H])C1([H])[H],3.3058
train_10753,[H]C1=C(C([H])([H])OC([H])([H])[H])[C@]2([H])N([H])[C@]2([H])C1([H])[H],1.9047
train_10754,[H]C1=C([H])[C@@]2([H])OC(N([H])[H])[NH2+][C@@]2([H])C1([H])[H],1.1544
train_10755,[H]C1=C([H])[C@@]2([H])[N@@H+](C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C2([H])[H],1.1437
train_10756,[H]OC([H])([H])[C@@]12[N@H+]3[C@@]4([H])[C@@]([H])(C1([H])[H])[C@@]4([H])[C@]32[H],2.1278
train_10757,[H]N1[C@]2([H])C(=O)[C@@]1([H])C([H])([H])[C@@]1([H])N([H])[C@@]21[H],3.1553
train_10758,[H]C(=O)C1=NC([H])=C(OC([H])([H])[H])O1,5.9056
train_10759,[H]C(=O)[C@@]1(C([H])([H])[H])N([H])[C@]1([H])C#CC([H])([H])[H],2.7528
train_10760,[H]C([H])([H])C1[NH2+]C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])O1,1.4525
train_10761,[H]C1=C([H])C([H])([H])C([H])(C2([H])C([H])([H])OC2([H])[H])C1([H])[H],1.9583
train_10762,[H]C1=C([H])[C@@]2(C([H])([H])C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@@]2([H])C([H])([H])[H],0.1568
train_10763,[H]C#C[C@@]1([H])[N@H+]2C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]21[H],0.9027
train_10764,[H]C([H])([H])[C@@]1([H])O[C@@]12C([H])([H])[C@@]1([H])C([H])([H])[C@]12C([H])([H])[H],1.5074
train_10765,[H]C1=C([H])[C@]2([H])O[C@]([H])(C1([H])[H])[C@]2([H])C#N,2.226
train_10766,[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])O[C@]([H])(C([H])([H])[H])C1([H])[H],1.1412
train_10767,[H]C1=C([H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])=C([H])C1([H])[H],1.1856
train_10768,[H]C#C[C@]1([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.7281
train_10769,[H]N1C(=O)O[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],5.0233
train_10770,[H]N1C(=O)[C@]2([H])OC([H])([H])[C@]12[H],4.3788
train_10771,[H]C([H])([H])C([H])([H])[C@]12O[C@]([H])(C1=O)[C@@]2([H])C([H])([H])[H],2.8236
train_10772,[H]OC([H])([H])C1([H])C23([H])OC12([H])C3([H])[H],3.053
train_10773,[H]C1=C([H])C([C@]2([H])N([H])C2([H])[H])=C(N([H])[H])O1,2.1093
train_10774,[H]N1[C@]23C(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])C3([H])[H],2.9345
train_10775,[H]O[C@@]([H])(C(=O)N([H])[H])[C@@]1(C([H])([H])[H])OC1([H])[H],4.5994
train_10776,[H]C1=C(C([H])([H])[H])[C@]2([H])O[C@](C([H])([H])[H])(C1([H])[H])C2([H])[H],1.5574
train_10777,[H]C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)[C@]2([H])O[C@]12[H],2.649
train_10778,[H]C(=O)OC([H])([H])C([H])=O,1.8826
train_10779,[H]C([H])([H])OC([H])([H])[C@]1([H])[N@@H+]2C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])[H],1.2399
train_10780,[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],3.4941
train_10781,[H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])=C([H])[C@@]1([H])C#N,3.0622
train_10782,[H]C#CC([H])([H])[C@@]1([H])O[C@]2([H])C([H])([H])[C@@]1([H])C2([H])[H],1.4721
train_10783,[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],4.186
train_10784,[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])N([H])C([H])=O,3.5036
train_10785,[H]C#CC([H])([H])/N=C(/OC([H])([H])C([H])([H])[H])N([H])[H],1.4598
train_10786,[H]C1([H])O[C@@H]2[NH2+][C@]3([H])C([H])([H])[C@]3([H])[C@]2([H])C1([H])[H],3.7244
train_10787,[H]C1=C(C([H])([H])[H])C([C@]2([H])N([H])C2([H])[H])=C([H])O1,1.6316
train_10788,[H]C1([H])C([H])([H])C1([H])O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H],0.9215
train_10789,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C(=O)[C@@]12[H],2.4101
train_10790,[H]C([H])([H])[N@@H+]1[C@@]2([H])C([H])([H])[C@]1([H])[C@@]1([H])O[C@@]21[H],1.5634
train_10791,[H]N1C([H])([H])[C@@]([H])([NH+]2C([H])([H])C2([H])[H])[C@@]1([H])C#N,5.1704
train_10792,[H]C([H])([H])C(=O)C(=O)C([H])([H])C#N,4.1048
train_10793,[H]C([H])([H])OC([H])([H])C([H])([H])OC1([H])C([H])([H])OC1([H])[H],3.09
train_10794,[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],3.0221
train_10795,[H]C(=O)C([H])([H])C([H])([H])C1=NOC([H])=N1,2.9422
train_10796,[H]C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C(=O)[C@@]1([H])C#N,5.1704
train_10797,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])C(=O)C([H])([H])[H],4.0437
train_10798,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])C([H])([H])C([H])=C1[H],1.4732
train_10799,[H]C1([H])C(=O)[C@@]2([H])[N@@H+]1[C@@]2([H])C([H])([H])C#N,2.3773
train_10800,[H]C([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3([H])[N@H+](C3([H])[H])[C@]1([H])C2([H])[H],1.2746
train_10801,[H]OC1=NN([H])N=C1[C@]([H])(O[H])C([H])([H])[H],2.6586
train_10802,[H]C([H])([H])C([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])[N@H+]2C([H])([H])[C@]21[H],0.4866
train_10803,[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C1([H])[H],2.0658
train_10804,[H]C(=O)C([H])([H])[C@]1([H])N([H])[C@]1(C([H])=O)C([H])([H])[H],3.1588
train_10805,[H]C(=O)[C@@]1([H])C(C([H])([H])[H])=C([H])C(=O)C1([H])[H],2.1127
train_10806,[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.0793
train_10807,[H]OC([H])([H])[C@]1([H])[C@]2([H])[C@@]1([H])[C@]1([H])C([H])([H])O[C@]21[H],2.6235
train_10808,[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]1([H])O[H],1.0122
train_10809,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])[N@H+](C([H])([H])[H])[C@@]21[H],1.8603
train_10810,[H]C(=O)[C@]12C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23[H],3.5064
train_10811,[H]C([H])([H])[C@]1([H])[N@@H+]2[C@@]3([H])C([H])([H])[C@]([H])([C@]3([H])C([H])([H])[H])[C@@]21[H],1.5184
train_10812,[H]C1=NOC(=O)C(=O)N1C([H])([H])[H],6.0359
train_10813,[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])C([H])([H])OC([H])([H])[C@@]12[H],2.9373
train_10814,[H]C(=O)[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H],3.1007
train_10815,[H]C(=O)N([H])[C@@]1([H])[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@@]12[H],4.1229
train_10816,[H]O[C@@]1([H])[C@@]2([H])C([H])([H])[N@@H+]3[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@@]31[H],2.6751
train_10817,[H]C#CC1(OC([H])=O)C([H])([H])OC1([H])[H],3.3481
train_10818,[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])[C@]12C(=O)OC2([H])[H],4.2958
train_10819,[H]C1([H])C([H])([H])[C@]2([H])O[C@@]3([H])C([H])([H])C([H])([H])C123,1.6751
train_10820,[H][N-]C1OC(=O)C([H])([H])C(C([H])([H])[H])=C1[H],3.8368
train_10821,[H]C1([H])[C@]2([H])[C@]3([H])[C@@]1(O[C@]3([H])C([H])([H])[H])[C@]2([H])C([H])([H])[H],1.4793
train_10822,[H][N-][C@H]1O[C@@]([H])(C([H])([H])C([H])([H])[H])OC([H])([H])C1([H])[H],2.1225
train_10823,[H]C#CC([H])([H])OC([H])([H])C([H])([H])C([H])([H])C#C[H],1.457
train_10824,[H]C([H])([H])C([H])([H])[C@]1([H])[C@]2([H])OC([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],1.7037
train_10825,[H]C1([H])O[C@]12[C@@]1([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[H],1.8996
train_10826,[H]C1=C(C([H])([H])[H])N([H])C(=O)C(=O)N1[H],6.862
train_10827,[H]OC1=NC([H])=C(N2C([H])([H])C2([H])[H])O1,1.3285
train_10828,[H]C1([H])OC([H])([H])[C@@]([H])(C#N)[C@@]([H])(C([H])([H])[H])O1,4.8241
train_10829,[H]OC([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H],2.304
train_10830,[H]C([H])([H])O[C@@]12C([H])([H])C(=O)C([H])([H])[C@]1([H])C2([H])[H],2.4071
train_10831,[H]OC([H])([H])C1=C(C([H])([H])[H])N([H])C([H])=N1,3.8114
train_10832,[H]OC1=C([H])N([H])C(=O)N=C1C([H])([H])[H],6.4943
train_10833,[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H],0.8118
train_10834,[H]O[C@@]1([H])C([H])([H])[C@@](C#N)(N([H])[H])[C@@]1([H])N([H])[H],6.0687
train_10835,[H]C1=C([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]2([H])C1=O,5.7511
train_10836,[H]ONC1C([H])([H])C([H])=C(C([H])([H])O[H])C1([H])[H],1.8193
train_10837,[H]/N=C(\[H])N(C1=C([H])N=NO1)C([H])([H])[H],3.4206
train_10838,[H]C([H])([H])[C@]1([H])OC([H])([H])[C@]2(OC2([H])[H])C([H])([H])O1,2.932
train_10839,[H]C([H])([H])N1C(=O)C([H])([H])[C@]2(OC2([H])[H])C1([H])[H],3.7628
train_10840,[H]C1([H])O[C@@]2([H])[C@]3([H])C([H])([H])[C@@]2([H])[C@]3(C([H])([H])[H])O1,1.5274
train_10841,[H]O[C@]12C([H])([H])[C@@]1([H])[C@@]1([H])OC(=O)[C@]12[H],3.251
train_10842,[H]/C1=C(\N([H])[H])C2=C(N=NO2)N1[H],5.3043
train_10843,[H]O/N=C(\C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])O[H],2.1817
train_10844,[H]C([H])([H])C([H])([H])[C@@]12C3(C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])C2([H])[H],0.2969
train_10845,[H]O[C@]1(C([H])=O)C([H])([H])[N@@H+]2C([H])([H])[C@]2([H])C1([H])[H],1.4926
train_10846,[H][N-]C1=C([H])C([H])=C([H])[C-]([H])C([H])([H])O1,3.2326
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train_10867,[H]C1=C(C([H])([H])C#N)C([H])=C(C([H])([H])[H])O1,3.7409
train_10868,[H]O[C@@]1([H])[C@]2(C([H])([H])[H])OC(=O)[C@]12C([H])([H])[H],4.4914
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train_10874,[H][N-]C1O[C@@]2([H])[C@@]3([H])O[C@]([H])(C3([H])[H])[C@@]12[H],3.7164
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train_10880,[H]O[C@]1([H])[C@@]2([H])[C@@]3(C([H])([H])C([H])([H])[H])O[C@]1([H])[C@@]23[H],0.3652
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train_10883,[H]C([H])([H])C(=O)OC1([H])C([H])([H])OC1([H])[H],2.1931
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train_10885,[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])O[C@@]3([H])[C@]1([H])[C@]32[H],1.1921
train_10886,[H]C#C[C@]1([H])N([H])C([H])([H])[C@]1(C#N)O[H],2.4698
train_10887,[H]C1=C([H])C(C#N)=C([H])C(C([H])([H])[H])=N1,2.6089
train_10888,[H]OC([H])([H])[C@@](C#CC([H])([H])[H])(O[H])C([H])([H])[H],2.7465
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train_10892,[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@@]1([H])C2([H])[H],1.7064
train_10893,[H]O[C@]12[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]1([H])[N@H+](C([H])([H])[H])[C@]12[H],0.9446
train_10894,[H]C1=C(C#N)ON=C1C([H])([H])[H],4.5043
train_10895,[H]C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N,4.1697
train_10896,[H]C(=O)C(=O)N1N=C([H])N=C1[H],2.1333
train_10897,[H]OC(C#N)(C#N)C([H])([H])C([H])([H])[H],4.5927
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train_10899,[H]N([H])[C@@H]1[NH2+][C@]2([H])C([H])([H])O[C@@]1([H])OC2([H])[H],1.2353
train_10900,[H]O[C@@]12C([H])([H])O[C@@]([H])(C1([H])[H])[C@@]1([H])N([H])[C@@]21[H],2.0859
train_10901,[H]C(=O)[C@]1([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H],3.7292
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train_10903,[H]C1=C([H])[C@]2([H])[C@@]3([H])C([H])([H])[C@]2([H])[C@@]3([H])[C@@]1([H])C([H])([H])[H],0.1945
train_10904,[H]OC([H])([H])C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.9918
train_10905,[H]C(=O)[C@@]1([H])[N@H+]2[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]21C([H])([H])[H],3.5492
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train_10910,[H]OC1(C(=O)C#N)C([H])([H])C1([H])[H],3.945
train_10911,[H]N1C(=O)C([H])([H])OC(=O)C1([H])[H],2.5666
train_10912,[H]N([H])C(=O)[C@]1([H])[C@@]2([H])[N@H+]3[C@]1([H])[C@@]3([H])C2([H])[H],3.0459
train_10913,[H]C#CC([H])([H])C([H])([H])[C@](C#N)(O[H])C([H])([H])[H],2.7644
train_10914,[H]C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.1387
train_10915,[H]O[C@]1([H])C([H])([H])O[C@@]12C([H])([H])[C@]2(O[H])C([H])([H])[H],2.6179
train_10916,[H]C1=NC(C([H])([H])C([H])([H])[H])=NC([H])=C1[H],1.5542
train_10917,[H]C1=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC1=O,5.5558
train_10918,[H]C#CC1=C([H])N=C(C([H])([H])C([H])([H])[H])N1[H],3.0569
train_10919,[H]N1C([H])([H])[C@]12[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H],1.9567
train_10920,[H]C([H])([H])C([H])([H])[C@@]1([H])O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.6652
train_10921,[H]N1[C@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C#N)C([H])([H])[H],3.4467
train_10922,[H]C1([H])C(=O)[C@]2([H])C([H])([H])O[C@@]1([H])C2([H])[H],2.3141
train_10923,[H]C(=O)C(=O)[C@@]1(C([H])([H])[H])OC([H])([H])C1([H])[H],2.0966
train_10924,[H]C1=NC(=O)OC(C#N)=C1[H],4.4786
train_10925,[H]C([H])([H])OC([H])([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.9224
train_10926,[H][N-]C1O[C@]2([H])C([H])([H])[C@]2([H])OC1([H])[H],2.9342
train_10927,[H]C1=C([H])N([H])C([H])=C1C1([H])C([H])([H])OC1([H])[H],3.1084
train_10928,[H]C(=O)C1=NC(=O)N([H])N=N1,1.791
train_10929,[H]C1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C#N)C1([H])[H],4.129
train_10930,[H]C(=O)C1[NH2+][C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])N1[H],2.7832
train_10931,[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],2.0625
train_10932,[H]C([H])([H])C#C[C@]1([H])[C@]2([H])C(=O)O[C@]12[H],3.7396
train_10933,[H]C(=O)C1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.2123
train_10934,[H]C1([H])C([H])([H])[C@@]23C([H])([H])O[C@]2([H])[C@]1([H])OC3([H])[H],2.5917
train_10935,[H]C1=C([H])[C@@]2(C([H])([H])[H])O[C@@]2([H])[C@@]1([H])C([H])([H])[H],1.7449
train_10936,[H]C#C[C@]1(C([H])([H])[H])[N@@H+](C([H])([H])[H])[C@@]1([H])C([H])=O,1.1045
train_10937,[H]OC1=NN([H])C(N([H])[H])=C1[H],3.0198
train_10938,[H]C([H])([H])O[C@@]1(C([H])([H])[H])C([H])([H])[N@H+]2C([H])([H])[C@]21C([H])([H])[H],1.6285
train_10939,[H]C1=C([H])[C@]2([H])[C@@]3([H])[N@H+]4[C@]2([H])[C@@]4([H])[C@@]13[H],1.8039
train_10940,[H]C([H])([H])C([H])([H])[C@]1([H])OC2(C([H])([H])OC2([H])[H])C1([H])[H],2.4945
train_10941,[H]N1[C@@]([H])(C([H])([H])C#N)[C@@]1([H])C([H])([H])C([H])([H])[H],4.6483
train_10942,[H]OC1=C(C2([H])C([H])([H])C2([H])[H])ON=N1,3.0306
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train_10944,[H]OC([H])([H])C([H])([H])[C@]1([H])O[C@]1([H])C([H])([H])C([H])([H])O[H],1.344
train_10945,[H]O[C@@]1([H])C(=O)[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])C1([H])[H],1.8957
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train_10947,[H]O[C@@]12[C@@]3([H])O[C@]1(C([H])([H])[H])[C@]2([H])C([H])=C3[H],1.9466
train_10948,[H]O[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C1([H])C([H])([H])C1([H])[H],1.4249
train_10949,[H]O[C@]12C([H])([H])[C@@]1([H])C([H])([H])[N@H+]1C([H])([H])[C@]12[H],2.2245
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train_10951,[H]C#CC(C#C[H])(OC([H])([H])[H])C([H])([H])O[H],1.961
train_10952,[H]N1[C@@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],2.2732
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train_10954,[H]OC1=NC(F)=C([H])C(N([H])[H])=C1[H],3.3849
train_10955,[H]OC1([H])C([H])([H])C(=O)N([H])C(=O)C1([H])[H],2.7701
train_10956,[H]C#C[C@@]([H])(O[C@@]([H])(C#C[H])C([H])([H])[H])C([H])([H])[H],1.2153
train_10957,[H]O[C@@]([H])(C(=O)N([H])C(=O)C([H])([H])[H])C([H])([H])[H],5.4017
train_10958,[H]O[C@@]([H])(C#N)[C@@]1([H])[N@H+](C([H])([H])[H])C([H])([H])C1([H])[H],4.5621
train_10959,[H]O[C@]12C(=O)[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]32[H],3.6248
train_10960,[H]OC1(C([H])([H])C(=O)C#N)C([H])([H])C1([H])[H],2.62
train_10961,[H]C#CC([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],1.3123
train_10962,[H]N([H])[C@]1([H])[C@@]2(C#N)C([H])([H])O[C@@]12C([H])([H])[H],2.0211
train_10963,[H]OC1(C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],4.1086
train_10964,[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H],1.194
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train_10967,[H]C1=C(C(=O)N([H])[H])C([H])([H])C([H])([H])N1C([H])([H])[H],4.2154
train_10968,[H]C1=C(C2([H])C([H])([H])C2([H])[H])C([H])=C(N([H])[H])O1,1.5541
train_10969,[H]N1N=NC2=C1N([H])C([H])([H])C2([H])[H],5.2269
train_10970,[H]C1([H])C(=O)[C@]2([H])[N@@H+]3C([H])([H])[C@]([H])(C1([H])[H])[C@@]32[H],3.7111
train_10971,[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H],2.5037
train_10972,[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])OC([H])([H])[H],4.2292
train_10973,[H]C(=O)N([H])C1=C(C([H])([H])[H])C([H])=NN1[H],4.693
train_10974,[H]C1([H])OC(=O)[C@@]([H])(C([H])([H])[H])OC([H])([H])C1([H])[H],4.4877
train_10975,[H]C([H])([H])C([H])([H])C1=NON=C1C([H])([H])C([H])([H])[H],4.038
train_10976,[H]C1([H])C([H])([H])C([H])([H])C([H])(C#N)C1([H])[H],4.2811
train_10977,[H]OC([H])([H])[C@@](C#N)(OC([H])([H])C([H])([H])[H])C([H])([H])[H],2.6335
train_10978,[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],1.116
train_10979,[H]N(C(=O)[C@]1([H])N([H])C1([H])[H])C([H])([H])[H],3.5551
train_10980,[H]O[C@@]([H])(C#N)C([H])([H])C([H])([H])C(=O)N([H])[H],5.6835
train_10981,[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])[C@@]1([H])C([H])=O,4.3993
train_10982,[H]C(=O)[C@@]([H])(C#CC([H])([H])[H])C([H])([H])OC([H])([H])[H],3.8385
train_10983,[H]C1=NC(=O)C(C([H])([H])[H])=C([H])N1C([H])([H])[H],7.4259