diff --git "a/bace_classification_train.csv" "b/bace_classification_train.csv"
new file mode 100644--- /dev/null
+++ "b/bace_classification_train.csv"
@@ -0,0 +1,1211 @@
+smiles,selfies,target
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+CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,[C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N],1
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+N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[N][#C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],0
+CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring2][Ring1][=C],0
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+CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][N][C][C][C][O][C][Branch1][C][N][=N][Ring1][N][C][=C][Ring2][Ring1][#C],0
+CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],0
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+CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,[C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],0
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+CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],0
+CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],0
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+CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N@H1+1][C][C][C@@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][N],0
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+CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0
+CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Branch1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0
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+CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1,[C][C][Branch2][Ring2][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0
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+COC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F,[C][O][C][C@@H1][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C@@H1][C][S][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],1
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+COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccc3F)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],1
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+COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Ring2][O][C][=C][C][Branch2][Ring2][Ring1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][N][C][Branch1][C][F][Branch1][C][F][F],1
+COc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,[C][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N],1
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+COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F,[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],0
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+CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],1
+CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][N][C][=C][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][#Branch2],1
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+CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C,[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2][C],1
+CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],1
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+CO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,[C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],1
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+CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1,[C][C][C][=C][C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][C][C][=N][Ring2][Ring1][O],0
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+CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C@H1][Branch1][C][C][C@@][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][#Branch2][=O],1
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+CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][N][=O],1
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+COCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][O][C][C][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O],1
+CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,[C][C][C][C][C][C][C][N][Branch2][Branch1][Branch2][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O],1
+COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][O][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring2][#Branch2],1
+COCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1,[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2],0
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+O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1,[O][=C][Branch2][Ring1][Branch1][C@@H1][C][NH2+1][C][C@][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0
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+CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],0
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+NC1=NC2(c3cccc(Br)c3)CCCCC2O1,[N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][O][Ring1][S],0
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+CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNS(=O)(=O)c2cccc(OC)c2)c2cccnc21,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],0
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+COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0
+COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][N][=C][Branch1][C][N][C][C][S][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2],0
+CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N,[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N],0
+CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Ring1][=C],0
+O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1c1ccccc1,[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0
+Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1,[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],0
+CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)[O-])=N1,[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],0