diff --git "a/data/datasets/AD/Smiles_AD_4.csv" "b/data/datasets/AD/Smiles_AD_4.csv"
new file mode 100755--- /dev/null
+++ "b/data/datasets/AD/Smiles_AD_4.csv"
@@ -0,0 +1,112492 @@
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+CC(C)(C)c3cnc(CSc2cnc(NC(=O)Nc1c(F)cccc1F)s2)o3,cdk2,1
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+NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(CCc1ccncc1)c23)cc4,cdk2,1
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+CC(C)(C)c3cnc(CSc2cnc(NC1CCC(O)CC1)s2)o3,cdk2,1
+O=C(Cc1ccccc1)Nc3ncc(C2CCC2)s3,cdk2,1
+O=C(Cc1ccccc1)Nc3ncc(C2CCCC2)s3,cdk2,1
+O=C(Cc1c[nH]c2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,1
+NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(/C=C/c1ccc(O)cc1)c23)cc4,cdk2,1
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+O=C(Nc2ncnc3oc(c1cccnc1)cc23)C4CC4,cdk2,1
+O=C(Cn1ccc2ccccc12)Nc4ncc(C3CCC3)s4,cdk2,1
+C[C@H](Nc2nc(Nc1cc(C)[nH]n1)cnc2C#N)c3ccc(F)cn3,cdk2,1
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+OCC(=O)Nc1c[nH]nc1C(=O)Nc2ccc(F)cc2,cdk2,1
+NC(=O)c1nn(CC(F)(F)F)c3c1CCc2n[nH]cc23,cdk2,1
+C1CC1Nc4nccc(c2cnn3ncccc23)n4,cdk2,1
+CCCCOc2c(S(=O)(=O)c1ccccc1)c[nH]c3nncc23,cdk2,1
+COc1ccncc1c\2n[nH]c(=O)c/2=N\Nc3ccccc3,cdk2,1
+CC(C)(C)c3cnc(CSc2cnc(NC(=O)OCc1ccccc1)s2)o3,cdk2,1
+CCCCc2c(c1ccc(O)cc1)[nH]c3nccnc23,cdk2,1
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,cdk2,0
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+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,cdk2,0
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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,cdk2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,cdk2,0
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+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,cdk2,0
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+Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,cdk2,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,cdk2,0
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+Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,cdk2,0
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+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,cdk2,0
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+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,cdk2,0
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+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,cdk2,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,cdk2,0
+NC3=Nc1ccccc1[C@H]2CCC[C@]23F,cdk2,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,cdk2,0
+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,cdk2,0
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+NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,cdk2,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,cdk2,0
+Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,cdk2,0
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+Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,cdk2,0
+NC2=NC(Cc1ccccc1)CCC2,cdk2,0
+NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,cdk2,0
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,cdk2,0
+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,cdk2,0
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cdk2,0
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+CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,cdk2,0
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,cdk2,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CC1CCCN1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0
+CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCC1CCC(CC)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,cdk2,0
+CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,cdk2,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,cdk2,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,cdk2,0
+CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,cdk2,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,cdk2,0
+CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,cdk2,0
+CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,cdk2,0
+CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(C(O)O)O[C@H]1C(O)[C@H](O)CO,cdk2,0
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+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,dhi1,0
+C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,dhi1,0
+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,dhi1,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CCCC4)cc5Cl,dhi1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,dhi1,0
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+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,dhi1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cn[nH]c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dhi1,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)CC4)cc5Cl,dhi1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CC4)cc5Cl,dhi1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCNC(=O)C4)cc5Cl,dhi1,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,dhi1,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,dhi1,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(F)CC4)cc5Cl,dhi1,0
+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCCO)c1)noc2cn3)c4ccccc4,dhi1,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,dhi1,0
+COc4ccc(Nc3ncc2CC(=O)Nc1cc(OC)ccc1c2n3)cc4,dhi1,0
+C[C@@H](Nc3cc2c(c1cscc1C)noc2cn3)c4ccccc4,dhi1,0
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+Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,dhi1,0
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+Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,dhi1,0
+Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,dhi1,0
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+Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,dhi1,0
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+Nc2nc(O)c1nnn(CCCCCP(O)(O)=O)c1n2,dhi1,0
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+CC[C@]5(C(O)=O)CCc4ccc(OCCCOc3ccc(C1CCC2(CC1)CC2)cc3Cl)cc4O5,dhi1,0
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+CCCc2cc(C1CCCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,dhi1,0
+CCCc2cc(C1CCCCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,dhi1,0
+COC(=O)c4cc3ccc(OCCc2nc(c1ccc(C)cc1)oc2C)cc3oc4=O,dhi1,0
+CCC(C4CCc5cc(OCCc3nc(c2ccc1CCOc1c2)oc3C)ccc45)C(O)=O,dhi1,0
+Cc4cc(CNC(=O)c3cc(c1ccc(C(C)(C)C)cc1)n(CCN2CCOCC2)n3)ccc4OC(C)(C)C(O)=O,dhi1,0
+CCC(C3CCc4cc(OCCc2nc(C1CCCCC1)oc2C)ccc34)C(O)=O,dhi1,0
+CC(C)N(C)C(=O)c4ccc(c2nc(COc1ccc(OCC(O)=O)c(C)c1)oc2c3ccc(OC(F)(F)F)cc3)cc4,dhi1,0
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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,drd3,0
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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,drd3,0
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+OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCC(c2ccccc2)CC3)c4c5,drd3,0
+CN(c1ccc(C)cc1)c3nc(c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n3,drd3,0
+C1CC4C=CC1c5c(c2ccccc2)[nH]c(c3ccccc3)c45,drd3,0
+NS(=O)(=O)c4ccc(n2nc(C(=O)Nc1cccc(Cl)c1)cc2c3ccc(F)cc3)cc4,drd3,0
+CS(=O)(=O)c4ccc(c3nc(NCc2cc1ccccc1s2)cc(C(F)(F)F)n3)cc4,drd3,0
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+OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCN(Cc2ccccc2)CC3)c4c5,drd3,0
+OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCN(c2ccccc2)CC3)c4c5,drd3,0
+O=c4n3CCc1c([nH]c2ccccc12)c3nc5ccccc45,drd3,0
+CS(=O)(=O)c4ccc(c2nn(CCc1ccccc1)c(C(F)(F)F)c2c3ccc(F)cc3)cc4,drd3,0
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+CS(=O)(=O)c4ccc(c2sc(CCCc1ccc(Br)cc1)nc2c3ccc(F)cc3)cc4,drd3,0
+CC(C)[C@]17O[C@H]1[C@@H]2O[C@@]26[C@@]4(C)CCC3=C(COC3=O)[C@@H]4C[C@@H]5O[C@@]56[C@@H]7O,drd3,0
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+CS(=O)(=O)c5ccc(n3nc(COc2cccc(N1CCOCC1)c2)cc3c4ccccc4)cc5,drd3,0
+OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCc2ccccc2C3)c4c5,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCNCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)n2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccc(NC1CCN(C)CC1)nc2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cn[nH]c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCS(=O)(=O)CC4)cc5Cl,drd3,0
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+C[C@@H](Oc4cc(n2cnc3cc(c1cccnc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,drd3,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Cc2ccccc2)nc3c45,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Nc2ccccc2)nc3c45,drd3,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,drd3,0
+COc5cc(Nc4ncc3c(C)nc(c2cccc(C(=O)c1ccccc1)c2)n3n4)cc(OC)c5OC,drd3,0
+NC(=O)c2nn(C1CCCCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,drd3,0
+C[C@@H](Oc5cc(n3cnc4cc(c2cnn(CCN1CCOCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,drd3,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CC4)cc5Cl,drd3,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+COc4ccc3c(NC(=O)Cc2cnc(Nc1ccc(OC)c(O)c1)nc23)c4,drd3,0
+C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,drd3,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(F)CC4)cc5Cl,drd3,0
+C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,drd3,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)CC4)cc5Cl,drd3,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CCCC4)cc5Cl,drd3,0
+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,drd3,0
+NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,drd3,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,drd3,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCN(C)CC4)cc5Cl,drd3,0
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+O[C@@H]4[C@@H](CSc1ccccc1)N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@@H]4O,drd3,0
+Nc3nc(O)c2[nH]cc(CC1CCCC(C(F)(F)F)C1)c2n3,drd3,0
+Nc5nc(O)c4[nH]cc(CC2C1CC3CC(C1)CC2C3)c4n5,drd3,0
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+Nc3nc(O)c2[nH]cc(CC1CCCCCC1)c2n3,drd3,0
+Nc3nc(O)c2[nH]c(NCc1ccccc1)nc2n3,drd3,0
+Nc3nc(O)c2ncn(Cc1ccccc1\C=C\P(O)(O)=O)c2n3,drd3,0
+Nc3nc(O)c2[nH]cc(C1N[C@H](CO)[C@H](O)[C@@H]1O)c2n3,drd3,0
+Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,drd3,0
+Nc3nc(O)c2[nH]cc(Cc1cccc(O)c1)c2n3,drd3,0
+Nc3nc(O)c2N=C(NCc1ccccc1)Cc2n3,drd3,0
+Nc3nc(O)c2N=C(c1cccnc1)Cc2n3,drd3,0
+Nc3nc2c(Cc1ccccc1)c[nH]c2c(=O)[nH]3,drd3,0
+Nc3nc(O)c2ncn(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)c2n3,drd3,0
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+Nc3nc(O)c2[nH]c(c1cccnc1)nc2n3,drd3,0
+Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,drd3,0
+Nc3nc(O)c2[nH]c(NCc1cccs1)nc2n3,drd3,0
+Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,drd3,0
+Nc3nc(O)c2[nH]c(NCc1ccco1)nc2n3,drd3,0
+Nc3nc2c([C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O)c[nH]c2c(=O)[nH]3,drd3,0
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+Nc2nc(O)c1cnn(CCCCCCC(F)(F)P(O)(O)=O)c1n2,drd3,0
+Nc3nc(O)c2[nH]cc(Cc1cnccc1Cl)c2n3,drd3,0
+Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,drd3,0
+OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,drd3,0
+Nc3nc(O)c2[nH]c(NCc1ccsc1)nc2n3,drd3,0
+Nc3nc(O)c2[nH]c(Nc1cccnc1)nc2n3,drd3,0
+Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,drd3,0
+Oc2[nH]cnc3c(C(CC#N)c1cccc(Cl)c1)cnc23,drd3,0
+OC[C@H]3N[C@@H](c1n[nH]c2c(O)ncnc12)[C@@H](O)C3O,drd3,0
+Cc1ccsc1CC3=Nc2c(O)nc(N)nc2C3,drd3,0
+Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,drd3,0
+Oc2[nH]cnc3c(Cc1ccccc1)cnc23,drd3,0
+Nc3nc(O)c2N=C(Cc1cccs1)Cc2n3,drd3,0
+Nc3nc(O)c2[nH]cc(Oc1ccccc1)c2n3,drd3,0
+Nc3nc(O)c2[nH]c(Cc1ccco1)nc2n3,drd3,0
+Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,drd3,0
+OC[C@H]3NC(c1n[nH]c2c(O)ncnc12)[C@@H](O)[C@H]3O,drd3,0
+OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,drd3,0
+Nc3nc(O)c2nc(N)n(Cc1ccco1)c2n3,drd3,0
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+CCC(C4CCc5cc(OCCc3nc(c1cccc2ccccc12)oc3C)ccc45)C(O)=O,drd3,0
+Cc2oc(c1ccccc1)nc2CCCc5ccc(CC(C(O)=O)c4cccc(c3ccccc3)c4)cc5,drd3,0
+CCC(C4CCc5cc(OCCc3nc(c2ccc1ccccc1c2)oc3C)ccc45)C(O)=O,drd3,0
+CC[C@@](C)(Cc4ccc(OCCCOc3ccc2C(c1cccc(C(F)(F)F)c1)=CC(C)(C)Oc2c3)cc4)C(O)=O,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)cc5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(Cc4cn(c3ccccc3)cc4C(O)=O)cc5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(Cc4nn(c3ccccc3)cc4C(O)=O)cc5,drd3,0
+Cc4cc(Oc3cccc(CNC(=O)c2[nH]c1ccc(Cl)cc1c2C)c3)ccc4CCC(O)=O,drd3,0
+Cc2oc(c1cccc(C(F)(F)F)c1)nc2CCOc4ccc(CC3(C(O)=O)CCCO3)cn4,drd3,0
+CC(C)OC(Cc3ccc(OCCc2noc(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2)cc3)C(O)=O,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc4cn(c3ccccc3)nc4C(O)=O)c5,drd3,0
+Cc2ccc(CNC(=O)c1ccc(C(F)(F)F)cc1F)cc2Oc3ccc(OC(C)(C)C(O)=O)c(C)c3,drd3,0
+CCCc4c(OCCCn1ccc2cc(OC(C)(C)C(O)=O)ccc12)ccc5c(C(=O)c3ccccc3)cccc45,drd3,0
+CC[C@]5(C(O)=O)CCc4ccc(OCCCOc3ccc(C1CCC2(CC1)CC2)cc3Cl)cc4O5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,drd3,0
+CCCc3cc(C(=O)c2ccc1ccccc1c2)ccc3OCCCn4ccc5cc(OC(C)(C)C(O)=O)ccc45,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc4cn(c3ccccc3)cc4C(O)=O)c5,drd3,0
+COc3cccc4n(S(=O)(=O)c2cccc(C(=O)Nc1ccc(Cl)cc1C(O)=O)c2)ccc34,drd3,0
+CCCc2cc(C1CCCCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc4nn(c3ccccc3)cc4C(O)=O)c5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(Cc4nn(c3ccccc3)nc4CC(O)=O)cc5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc4nn(c3ccccc3)nc4CC(O)=O)c5,drd3,0
+OC(=O)Cn3ccc4cc(OCc2ccc(Oc1ccc(C(F)(F)F)cc1)cc2)ccc34,drd3,0
+CC(C)OC(Cc3ccc(OCc2noc(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2)cc3)C(O)=O,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(CN(CC(O)=O)Cc4ccc3ccccc3c4)cc5,drd3,0
+Cc4cc(CNC(=O)c3cc(c2ccc(c1ccccc1)cc2)n(C)n3)ccc4OC(C)(C)C(O)=O,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H](N4CCN(S(=O)(=O)c3ccccc3F)CC4)C(O)=O)cc5,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(C4=C(CC(O)=O)CCN(C(=O)Oc3ccccc3)C4)c5,drd3,0
+CCCc2cc(C1CCCCC1)ccc2OCCCOc4cccc(C3OC(=O)NC3=O)c4,drd3,0
+CCCc4c(OCCCOc3ccc2n(Cc1nn[nH]n1)ccc2c3)ccc5c(C(F)(F)F)noc45,drd3,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc4ccc3ccccc3c4)c5,drd3,0
+C/C(=N\OCc1ccc(F)cc1)C(Cc4ccc(OCCc3nc(c2ccccc2)oc3C)cc4)C(O)=O,drd3,0
+OC(=O)Cn3ccc4cc(OCc2cc(c1ccc(C(F)(F)F)cc1)on2)ccc34,drd3,0
+COc5ccc(N4C(C(O)=O)C(Cc3cccc(OCCc2nc(c1ccccc1)oc2C)c3)C4=O)cn5,drd3,0
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+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,dyr,0
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+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,dyr,0
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+OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,dyr,0
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+Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,dyr,0
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+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(C(=O)OCc3ccccc3)CCC4C(O)=O)c5,dyr,0
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+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,dyr,0
+CCC(C4CCc5cc(OCCc2nc(c1ccccc1)oc2C)c(c3ccc(OC)cc3)cc45)C(O)=O,dyr,0
+CCCc2cc(Oc1ccc(F)cc1)ccc2OCCCOc4ccc3CCC(CC)(C(O)=O)Oc3c4,dyr,0
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+Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H]4[C@@H](C(O)=O)N(c3ccc(C(C)(C)C)cc3)C4=O)cc5,dyr,0
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+C[C@]4(C(O)=O)CCc3ccc(OCCCOc2ccc(OCC1CC1)cc2Cl)cc3O4,dyr,0
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+OC(=O)COc3ccc(SCc2ccc(OCc1ccc(C(F)(F)F)cc1)cc2)c4OCCCc34,dyr,0
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+OCCC#CCOc2cc(COc1ccc(C(F)(F)F)cc1)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,dyr,0
+CCC#CCOc2cc(CNc1ccc(C(F)(F)F)cc1)ccc2Sc4ccc(OCC(O)=O)c3CCCCc34,dyr,0
+CCC#CCOc2cc(COc1ccc(C(F)(F)F)cn1)ccc2Sc3ccc(OCC(O)=O)c4CCCCc34,dyr,0
+OC(=O)c1cc(Cl)ccc1NC(=O)c4cccc(S(=O)(=O)N2CCc3c(C2)cccc3C(O)=O)c4,dyr,0
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+Cc3cc(Oc2ccc(F)c(CNC(=O)c1ccc(C(F)(F)F)cc1F)c2)ccc3OC(C)(C)C(O)=O,dyr,0
+Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCCN3CCOCC3)ccc4OCC(O)=O,dyr,0
+CCO[C@@H](Cc5ccc(OCC=C(c2ccc(c1ccccc1)cc2)c4ccc(c3ccccc3)cc4)cc5)C(O)=O,dyr,0
+CCc4cc(Oc3cc(F)cc([C@@H](C)NC(=O)c2c(C)c1cc(Cl)ccc1n2C)c3)ccc4CCC(O)=O,dyr,0
+Cc4c(C)c(Sc2ccc(COc1ccc(C(F)(F)F)cc1)cc2OCC3CCCO3)ccc4OCC(O)=O,dyr,0
+OC(=O)Cc3coc4cc(OCc2cccc(COc1ccc(C(F)(F)F)cc1)c2)ccc34,dyr,0
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+CCCCCCCCCCCCCCCCNC(=O)COc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3,egfr,1
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,egfr,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,egfr,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,egfr,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,egfr,0
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+CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4ccccc4,fnta,1
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+CN4CCN(c3nc(COC(c1ccc(C#N)cc1)c2cncn2C)ccc3C#N)CC4,fnta,1
+Cn1cncc1C(OCc3c(c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c3=O)c4ccc(C#N)cc4,fnta,1
+N#Cc5ccc(Cn1cncc1COCc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1
+CCCCN(Cc1cncn1Cc2ccc(C#N)cc2)c4ccc(Sc3ccccc3)cc4,fnta,1
+Clc5ccc(C(=O)N4CCN(c3ccc(NCc1cncn1Cc2ccc(C#N)cc2)cc3)CC4)s5,fnta,1
+N[C@@H](CS)C(=O)Nc3ccc(NC(=O)Cc1ccc(Br)cc1)c(C(=O)c2ccccc2)c3,fnta,1
+N#Cc5ccc(Cn1cncc1COCc2ccc(C#N)cc2c3cccc4ccccc34)cc5,fnta,1
+Cn1cncc1C(OCc2cn(C)c(=O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1
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+N#Cc2ccc(Cn1ccnc1)cc2Oc4ccc3ccccc3c4,fnta,1
+CCOc1ncccc1COC(=O)N4CCN(Cc2cncn2Cc3ccc(C#N)cc3)CC4,fnta,1
+CSCC[C@H](NC(=O)c3ccc(NCc2cn(CC1CCCCC1)cn2)cc3c4ccccc4)C(O)=O,fnta,1
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+Cn1cncc1C(OCc2cnc(O)cc2c3cccc(Cl)c3)c4ccc(C#N)cc4,fnta,1
+CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cnn(C)c4,fnta,1
+N#Cc5ccc(Cn1cncc1COc4ccc(C#N)c(c2cccc3ccccc23)c4)cc5,fnta,1
+Clc4cccc(c1cc(C#N)ccc1COCc2cncn2Cc3ccc(C#N)cn3)c4,fnta,1
+CN(C)CCS(=O)(=O)N3Cc1cc(C#N)ccc1N(Cc2c[nH]cn2)C[C@H]3Cc4ccccc4,fnta,1
+CCc1ccccc1c3cc(COc2cccnc2)ccc3C(=O)N[C@@H](CCSC)C(O)=O,fnta,1
+CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O,fnta,1
+Cn1cncc1CN3CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc4cc(C#N)ccc34,fnta,1
+CCCC[C@H]2CN(c1cccc(Cl)c1)C(=O)CN2Cc3cncn3Cc4ccc(C#N)cc4,fnta,1
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+CC(C)(C)[C@H](NCCCc1c[nH]cn1)C(=O)N3Cc2ccccc2C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O,fnta,1
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+CC(=C)CN(C3CN(Cc1cncn1C)c2ccc(C#N)cc2C3)S(=O)(=O)c4cccnc4,fnta,1
+N[C@@H](CS)CN3CCN(C(=O)c1cccc2ccccc12)C[C@@H]3CCOC4CC4,fnta,1
+OC(=O)CC(N(CCCCc1ccccc1)Cc3ccc(Oc2ccccc2)cc3)c4c[nH]cn4,fnta,1
+Clc4cccc(n1cc(C#N)c(=O)cc1CNCc2cncn2Cc3ccc(C#N)cc3)c4,fnta,1
+CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)CNCc3ccccc3,fnta,1
+CSCC[C@H](NC(=O)c2ccc(OCc1cccnc1)cc2c3ccccc3)C(O)=O,fnta,1
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+CS(=O)(=O)N3Cc1cc(Br)ccc1N(Cc2c[nH]cn2)C[C@H]3CC4CCCCC4,fnta,1
+CC(C)C[C@H](NC(=O)c2ccc(NCc1c[nH]cn1)cc2c3ccccc3)C(O)=O,fnta,1
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+CSCC[C@H](NC(=O)c2ccc(CCc1c[nH]cn1)cc2c3ccccc3C)C(O)=O,fnta,1
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+CN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c4ccc(c3ccc(OCc2ccccc2)cc3)cc4,fnta,0
+OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,fnta,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,fnta,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CC4,fnta,0
+CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1csc(C)n1)c2)o3)C4CCCCC4,fnta,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,fnta,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,fnta,0
+Fc4ccc(Oc3ccc(N1C2(CCS1(=O)=O)C(=O)NC(=O)NC2=O)cn3)cc4,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,fnta,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,fnta,0
+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,fnta,0
+COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,fnta,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,fnta,0
+CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,fnta,0
+COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,fnta,0
+COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCCN5CCN(C)CC5,fnta,0
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+COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCS(=O)CC5,fnta,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,fnta,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,fnta,0
+N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fnta,0
+CCN5CCN(CCCOc4cc3ncc(C#N)c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c3cc4OC)CC5,fnta,0
+CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,fnta,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,fnta,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,fnta,0
+COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,fnta,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,fnta,0
+CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,fnta,0
+COc4cc3c(Nc2ccc(Sc1ccccn1)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,fnta,0
+Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fnta,0
+COc4cc3c(Nc2ccc(SC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,fnta,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,fnta,0
+COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,fnta,0
+COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+COc4cc3c(Nc2ccc(Cc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4OCCCN5CCOCC5,fnta,0
+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,fnta,0
+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,fnta,0
+Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0
+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,fnta,0
+CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,fnta,0
+Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,fnta,0
+Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,fnta,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,fnta,0
+N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,fnta,0
+Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,fnta,0
+Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,fnta,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,fnta,0
+CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,fnta,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,fnta,0
+CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,fnta,0
+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,fnta,0
+Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,fnta,0
+NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,fnta,0
+Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,fnta,0
+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,fnta,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fnta,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,fnta,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,fnta,0
+N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,fnta,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,fnta,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,fnta,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,fnta,0
+N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,fnta,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,fnta,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,fnta,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,fnta,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,fnta,0
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+C[C@@H](Oc4cc(n2cnc3ccc(c1ccccc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,hivint,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,hivrt,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,hivrt,0
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+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,hivrt,0
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+CC(=O)Nc7cccc(c6ccc(C(=O)N3CCc1c([nH]c2ccccc12)C3c5ccc4OCOc4c5)o6)c7,hivrt,0
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+OC(=O)c6ccc5OCc1ccccc1/C(=C\Cn3cnc4cc(C(=O)NCc2ccccc2)ccc34)c5c6,hivrt,0
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+C1CCc3c(C1)c(c2ccccc2)[nH]c3c4ccccc4,hivrt,0
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+C1Cc3c(C1)c(c2ccccc2)[nH]c3c4ccccc4,hivrt,0
+OC(=O)c5ccc(OC/C=C/Cn4c(=O)n(Cc1ccccc1)c(=O)n(C(c2ccccc2)c3ccccc3)c4=O)cc5,hivrt,0
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+COc4ccc3n(C(=O)c1ccc(Cl)cc1)c(C)c(Cc2csc(N)n2)c3c4,hivrt,0
+OC(=O)c5ccc4OCc1ccccc1C(SCCN3CCC(Cc2ccccc2)CC3)c4c5,hivrt,0
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+COc4ccc3n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)OC2CCCCC2)c3c4,hivrt,0
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+CS(=O)(=O)c3ccc(c1cc(C(F)(F)F)cnc1OCc2ccc(Cl)cc2)cc3,hivrt,0
+NC(=O)c1ccccc1Nc3ccnc(Nc2cccc(O)c2)n3,hivrt,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CCCC4)cc5Cl,hivrt,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,hivrt,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CNC4CC4)cc5Cl,hivrt,0
+NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,hivrt,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccc(CO)cc4Cl,hivrt,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,hivrt,0
+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,hivrt,0
+C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,hivrt,0
+FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,hivrt,0
+COc4ccc3ncn(c2cc(O[C@@H](C)c1ccccc1Cl)c(C(N)=O)s2)c3c4,hivrt,0
+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCCO)c1)noc2cn3)c4ccccc4,hivrt,0
+NC(=O)c2nn(C1CCCCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,hivrt,0
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+C[C@@H](Nc3cc2c(c1cscc1C)noc2cn3)c4ccccc4,hivrt,0
+COc4ccc3c(NC(=O)Cc2cnc(Nc1ccc(OC)c(O)c1)nc23)c4,hivrt,0
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+C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,hivrt,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,hivrt,0
+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,hivrt,0
+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,hivrt,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,hivrt,0
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+C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,hivrt,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)C4)cc5Cl,hivrt,0
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+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,hxk4,0
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+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,hxk4,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,hxk4,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,hxk4,0
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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,hxk4,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,hxk4,0
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+CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,hxk4,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,hxk4,0
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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,hxk4,0
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+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,hxk4,0
+N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,hxk4,0
+COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,hxk4,0
+Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,hxk4,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,hxk4,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,hxk4,0
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+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,hxk4,0
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+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,hxk4,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,hxk4,0
+Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,hxk4,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,hxk4,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,hxk4,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,hxk4,0
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+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,hxk4,0
+Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,hxk4,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,hxk4,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,hxk4,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hxk4,0
+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,hxk4,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,hxk4,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,hxk4,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,hxk4,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,hxk4,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,hxk4,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,hxk4,0
+Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,hxk4,0
+N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,hxk4,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,hxk4,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,hxk4,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,hxk4,0
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+Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,hxk4,0
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+Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hxk4,0
+CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,hxk4,0
+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,hxk4,0
+NCc2cccc(NC(=N)c1ccco1)c2,hxk4,0
+Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,hxk4,0
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+Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,hxk4,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,hxk4,0
+CCSC(=N)Nc2ccc(Oc1ccccc1)cc2,hxk4,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,hxk4,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,hxk4,0
+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,hxk4,0
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,hxk4,0
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0
+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hxk4,0
+CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,hxk4,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,hxk4,0
+CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0
+CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCCC2,hxk4,0
+CCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0
+CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0
+CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,hxk4,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCCC2,hxk4,0
+CCC(CC)Nc1cc(C(O)=O)ccc1N2C(=O)CCC2(CO)CO,hxk4,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCOCC2,hxk4,0
+CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,hxk4,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCCC2,hxk4,0
+CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCC2,hxk4,0
+CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,hxk4,0
+CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCSCC2,hxk4,0
+CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,hxk4,0
+CCC(CC)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,hxk4,0
+CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,hxk4,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,hxk4,0
+C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC=C,hxk4,0
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+NC(=O)c1nn(CC(F)(F)F)c4c1CCc3cnc(Nc2ccccc2)nc34,mcr,0
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+NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,mcr,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,mcr,0
+FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,mcr,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCNCC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,mcr,0
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+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,mcr,0
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+C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,mcr,0
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+CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCCc3ccccc3)C(=O)NO,mk10,0
+CC(C)[C@@H](NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3oc2cccc(Oc1ccccc1)c2c3C)cc4)cc5)C(O)=O,mk10,0
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+ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,mk10,0
+CC(C)[C@H](NS(=O)(=O)c4ccc(c3ccc(NCc2cc1ccccc1o2)cc3)cc4)C(O)=O,mk10,0
+CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)sc3cc(NC(=O)NCc2ccccc2)ccc34)C(O)=O,mk10,0
+CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)oc3ccc(NC(=O)Nc2ccsc2)cc34)C(O)=O,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,mk10,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,mk10,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,mk10,0
+CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,mk10,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,mk10,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,mk10,0
+N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,mk10,0
+N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0
+CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,mk10,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mk10,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,mk10,0
+COc5cc(Nc3c(C#N)cnc4cc(c2ccc(CN1CCOCC1)cc2)ccc34)c(Cl)cc5Cl,mk10,0
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+N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0
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+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,mk10,0
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+COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Sc2ccccc2)cc3,mk10,0
+Cc3[nH]c(\C=c1/c(=O)[nH]c2ccc(F)cc12)c(C)c3C(=O)NCC(O)CN4CCOCC4,mk10,0
+COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0
+CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,mk10,0
+N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk10,0
+COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk10,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,mk10,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,mk10,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,mk10,0
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+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,mk10,0
+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mk10,0
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+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk10,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mk10,0
+Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mk10,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,mk10,0
+Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk10,0
+Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,mk10,0
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+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mk10,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk10,0
+NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mk10,0
+NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0
+N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mk10,0
+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk10,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mk10,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mk10,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mk10,0
+Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,mk10,0
+Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mk10,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mk10,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mk10,0
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+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,mk10,0
+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,mk10,0
+Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,mk10,0
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+N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,mk10,0
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+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mk10,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mk10,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mk10,0
+N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,mk10,0
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+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mk10,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mk10,0
+CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,mk10,0
+Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,mk10,0
+CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,mk10,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mk10,0
+Clc3ccc(C#N)c(CN(CC1CC1)C2CCNCC2)c3,mk10,0
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+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0
+CC[C@@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CC[C@@H](CC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk10,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mk10,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk10,0
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+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,mk10,0
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+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mk10,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCc2ccccc2,mk10,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)CC,mk10,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CC1CCC(C)N1C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CCCN(CCCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccon2,mk10,0
+CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,mk10,0
+CCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,mk10,0
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCC2,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1O[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,mk10,0
+CC(=O)NC([C@@H]2CCC(=C1SCCCS1)C2)C(O)=O,mk10,0
+CC1CCCCN1C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk10,0
+C/C=C\[C@@H]1C[C@H](C(O)=O)N[C@H]1[C@@H](NC(C)=O)[C@@H]2CCC=CCO2,mk10,0
+CCCCc2nnc([C@@H]1OC(C(O)=O)=C[C@H](N)[C@H]1NC(C)=O)n2CCC,mk10,0
+CCCCCCC[C@H](CC)O[C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cc[nH]n2,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ncc[nH]2,mk10,0
+CC(=O)N[C@H]1C([C@@H](O)[C@@H](O)CO)OC(C(O)=O)=C[C@@H]1NC(N)=N,mk10,0
+CCC2(CC)CN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)C2,mk10,0
+CC(=O)NC([C@H]1CC(C(O)=O)C[C@@H]1N=C(N)N)C(=O)N2CCC2,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2ccno2,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2c[nH]cn2,mk10,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCC2,mk10,0
+CC(=O)NC1[C@@H](NC(N)=N)C=C(C(O)=O)O[C@H]1[C@H](O)C(O)CO,mk10,0
+CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(O)=O)C[C@H]1c2cscn2,mk10,0
+CCCCC(NC(C)=O)[C@@H]1CC(C(O)=O)C[C@H]1N=C(N)N,mk10,0
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+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc4cccc(c3ccccc3)c4,mk10,0
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+Cc2c(C(=O)C(N)=O)c1c(OCC(O)=O)cccc1n2Cc3ccccc3c4ccccc4,mk10,0
+NC(=O)C(=O)c4c(C1CC1)n(Cc2ccccc2c3ccccc3)c5cccc(OCC(O)=O)c45,mk10,0
+COC(=O)COc3cc1ccccc1c4n(CC2CCCCC2)c(C)c(C(=O)C(N)=O)c34,mk10,0
+Cc3c(C(=O)C(N)=O)c2c(OCC(O)=O)cc1ccccc1c2n3CC4CCCCC4,mk10,0
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+Cc3c(CC(N)=O)c2cc(OCc1ccccc1C(O)=O)ccc2n3Cc4ccccc4,mk10,0
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+CCCc3nc2cc1ccccc1cc2n3Cc5ccc(c4ccccc4C(O)=O)cc5,mk10,0
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+Fc6ccc(n5nc(COC(=O)c1ccccc1)c4CCCC(Cc2cccc3ccccc23)c45)cc6,mk10,0
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+CNC(=O)c5ccc(C)c(Nc3nc(NCCN1CCCC1)nc4n(c2ccccc2)ncc34)c5,mk14,1
+CC[C@@H](C)Nc4nc3ccc(c1[nH]cnc1c2ccccc2F)cc3s4,mk14,1
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NC3CC3)n4)[nH]5)OC6,mk14,1
+CC(C)CN5CCC(c4nc(c2ccc1nc(N)n(S(=O)(=O)C(C)C)c1c2)c(c3ccccc3)[nH]4)CC5,mk14,1
+CC(C)Nc3nccc(N(CCCCN)C(=O)c2ccc1OCCc1c2)n3,mk14,1
+CN1C6CCC1CC(Nc5cc3n(c2c(Cl)cccc2Cl)c(=O)ccc3c(c4ccccc4Cl)n5)C6,mk14,1
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Oc2ccc(C)cc2)c3)[nH]4,mk14,1
+Cc2ccc(C(=O)Nc1nncs1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+Fc5ccc(c4c(c2ccnc(Nc1c(Cl)cccc1Cl)n2)n3CCCn3c4=O)cc5,mk14,1
+Cc2ccc(C(=O)Nc1nccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+CCn4c(=O)n(CC)c5cc(c2c(c1ccc(F)cc1)ncn2C3CCNCC3)ccc45,mk14,1
+Cc2c(F)cc(C(=O)NC1CC1)cc2c3ccc(C(=O)NCC(C)(C)C)cn3,mk14,1
+CCOCn2oc(=O)c(c1ccc(F)cc1)c2c4ccnc(N[C@@H](C)c3ccccc3)n4,mk14,1
+Cc2ccc(NC(=O)c1ccco1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+Clc1ccccc1N(CCCNC(=O)CC2CCCN2)c4ccc(=O)n(c3ccccc3Cl)n4,mk14,1
+CN5CCC(n2cnc(c1ccc(F)cc1)c2c4ccnc(NCc3ccccc3)n4)CC5,mk14,1
+Cc1cccc(Cl)c1NC(=O)c3cnc(Nc2ccccc2)s3,mk14,1
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCNCC1)n2)c3,mk14,1
+CNc4noc5c(c3ccc2c(N1CCOC[C@@H]1C)nncc2c3)c(Cl)ccc45,mk14,1
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Nc2ccccc2)c3)[nH]4,mk14,1
+CC(C)Nc4nc3ccc(c1ccnn1c2ccccc2F)cc3s4,mk14,1
+Cc2ccc(NC(=O)c1ccoc1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+Cc2ccc(C(=O)NCC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+CCn1nccc1NC(=O)c3ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c3,mk14,1
+Fc4ccc(c2ncn(C1CC1)c2c3ccncc3)cc4,mk14,1
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCOCC4)n5,mk14,1
+Cc3ccc(NC(=O)c2ccnc(N1CCOCC1)c2)cc3Nc5ccnc(NCCCN4CCCC4)n5,mk14,1
+CC(C)(C)c4cc(NC(=O)NC2Cc1ccccc1C2)n(c3ccccc3)n4,mk14,1
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)[nH]n2,mk14,1
+Cc2ccc(C(=O)NC1CC1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+Cc2ccc(NC(=O)c1ccsc1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCOCC2)c3)[nH]4,mk14,1
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)on2,mk14,1
+CC(C)Nc4nc3ccc(c1ocnc1c2ccccc2F)cc3s4,mk14,1
+Cc4nc(Nc2ncc(C(=O)Nc1c(C)cccc1Cl)s2)cc(N3CCN(CCO)CC3)n4,mk14,1
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccccn2)c3)[nH]4,mk14,1
+Cc2ccc(NC(=O)c1cccs1)cc2c4ccc(C(=O)NCC3CC3)cc4,mk14,1
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2ccncc2)c4ccccc34)cc5,mk14,1
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(Sc2ccc(O)cc2)cc3,mk14,1
+CC(C)[C@H](C)Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3,mk14,1
+COc4ccc(/C=C/C(=O)Nc3cc(c1[nH]c(SC)nc1c2ccc(F)cc2)ccn3)c(OC)c4,mk14,1
+COc5cc4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4cc5OCCN(C)C,mk14,1
+Cn1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCN2CCOCC2)c4ccccc34,mk14,1
+Cc5ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc3ccc(OCCc2cccnc2)c4ccccc34)cc5,mk14,1
+CC(C)(C)c5cc(NC(=O)Nc2ccc(OCCN1CCOCC1)c3ccccc23)n(Cc4ccccc4)n5,mk14,1
+CC(C)(C)c2cc(NC(=O)Nc1cccc(Cl)c1Cl)no2,mk14,1
+CCc4nc(c1cccc(C)c1)c(c3ccnc(NC2CCCC2)c3)s4,mk14,1
+CC[C@H](C)Nc3nncc4cc(c1c(C)ccc2c(NC)noc12)ccc34,mk14,1
+CC(C)(C)Cn3cnc4ccc(c1[nH]c(C(C)(C)C)nc1c2ccc(F)cc2F)nc34,mk14,1
+CCn3c(=O)n(CC)c4cc(c1c[nH]nc1c2cccc(C)c2)ccc34,mk14,1
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(NCCc2cccs2)c3)[nH]4,mk14,1
+CC(C)Nc4cc(c2nc1ccccc1nc2c3ccc(F)cc3)ccn4,mk14,1
+Cc4ccc(n1nc(C(C)(C)C)cc1NC(=O)Nc2cccc3ccccc23)cc4,mk14,1
+CONC(=O)c3ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N1CCCN(C)CC1)n2)c3,mk14,1
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1cccc2ccccc12)CC3)cc4)CCOCC5,mk14,0
+ONC(=O)C3(NS(=O)(=O)c2ccc(c1ccc(F)cc1)cc2)CCOCC3,mk14,0
+CN3C(=O)N(CCC(COc2ccc(c1ccccc1)cc2)C(=O)NO)C(=O)C3(C)C,mk14,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,mk14,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,mk14,0
+C[C@H]3[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCc1cccnc1C)cc2)CCN3C(C)=O,mk14,0
+COc5ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C(=O)NO)cnc4c(c2cccs2)cccc34)cc5,mk14,0
+Cc3ccc(c2ccc(S(=O)(=O)[C@@H]1CCOC[C@]1(O)C(=O)NO)cc2)cc3,mk14,0
+ONC(=O)C3(NS(=O)(=O)c2ccc(Oc1ccc(F)cc1)cc2)CCS(=O)(=O)CC3,mk14,0
+OC(=O)C2Cc1ccccc1CN2S(=O)(=O)CCc4ccc(c3ccc(Cl)cc3)cc4,mk14,0
+C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1cncc2ccccc12)cc3)CCN4C(C)=O,mk14,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,mk14,0
+CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(N1CCN(C)CC1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,mk14,0
+Cc4cc(C)c(N(Cc1ccccc1)S(=O)(=O)c3ccc(Oc2ccccc2)cc3)c(C(=O)NO)c4,mk14,0
+COc4ccc(c3ccc(S(=O)(=O)N(Cc1cccnc1)c2c(C)cccc2C(=O)NO)cc3)cc4,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,mk14,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,mk14,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,mk14,0
+N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,mk14,0
+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,mk14,0
+COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,mk14,0
+CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,mk14,0
+Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,mk14,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,mk14,0
+CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk14,0
+Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk14,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,mk14,0
+N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,mk14,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,mk14,0
+N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,mk14,0
+N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+COc4cc3c(Nc2ccc(CCc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0
+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk14,0
+COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,mk14,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,mk14,0
+CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,mk14,0
+COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0
+N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,mk14,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,mk14,0
+N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,mk14,0
+COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,mk14,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,mk14,0
+Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,mk14,0
+COc4cc3ncc(C#N)c(Nc2cccc(Oc1ccccc1)c2)c3cc4OC,mk14,0
+COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,mk14,0
+Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,mk14,0
+Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,mk14,0
+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,mk14,0
+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,mk14,0
+Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0
+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,mk14,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,mk14,0
+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk14,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,mk14,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,mk14,0
+CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,mk14,0
+Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,mk14,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,mk14,0
+CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,mk14,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,mk14,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,mk14,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,mk14,0
+N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,mk14,0
+Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,mk14,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,mk14,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,mk14,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,mk14,0
+Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,mk14,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,mk14,0
+Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,mk14,0
+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,mk14,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,mk14,0
+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,mk14,0
+NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,mk14,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,mk14,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,mk14,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,mk14,0
+N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,mk14,0
+Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,mk14,0
+CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,mk14,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,mk14,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,mk14,0
+NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,mk14,0
+NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,mk14,0
+CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,mk14,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,mk14,0
+Nc3nc2cc(NC(=N)c1cccs1)ccc2s3,mk14,0
+NCc2cccc(NC(=N)c1ccccn1)c2,mk14,0
+CCSC(=N)Nc2ccc(OCc1ccccc1)cc2,mk14,0
+Clc3cccc(CNCCc2ccc(NC(=N)c1cccs1)cc2)c3,mk14,0
+NC3=Nc1ccccc1[C@H]2CCC[C@]23F,mk14,0
+N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,mk14,0
+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,mk14,0
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,mk14,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0
+CC[C@@H](CCC1CCCCC1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,mk14,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,mk14,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,mk14,0
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,mk14,0
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,mk14,0
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+COC4(c3cc(F)cc(OCc2nc(c1ccc(F)cc1)c(S(N)(=O)=O)o2)c3)CCOCC4,parp1,0
+CC3(O)OC(=O)C(c2ccc1ccccc1c2)=C3c4ccc(S(C)(=O)=O)cc4,parp1,0
+CC3(C)OC(=O)C(Oc1cccc2cnccc12)=C3c4ccc(S(C)(=O)=O)cc4,parp1,0
+NS(=O)(=O)c4ccc(n1nc(C(F)(F)F)cc1c3ccc2CCCc2c3)cc4,parp1,0
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+CS(=O)(=O)c4ccc(c2sc(CCc1ccccc1)nc2c3ccc(F)cc3)cc4,parp1,0
+COc5ccc4n(C(=O)c1ccc(Cl)cc1)c(C)c(Cc3nc(c2ccc(Br)cc2)cs3)c4c5,parp1,0
+CC3(C)OC(=O)C(Oc2ccc1ccccc1n2)=C3c4ccc(S(C)(=O)=O)cc4,parp1,0
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+CC3(C)OC(=O)C(Oc2ccc1[nH]ccc1c2)=C3c4ccc(S(C)(=O)=O)cc4,parp1,0
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+NS(=O)(=O)c4ccc(n2nc(COCc1ccccc1)cc2c3ccc(Cl)cc3)cc4,parp1,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,parp1,0
+C[C@H](Nc4cc3n(c2cc(Cl)cc(c1ccccc1NC(C)=O)c2)nc(C)c3cn4)c5ccccc5,parp1,0
+C[C@@H](Oc4cc(n2cnc3ccc(c1ccccc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3ccc(c1cccnc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+Cn5nc(C(N)=O)c4CCc3cnc(Nc1ccccc1Oc2ccccc2)nc3c45,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cccnc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccncc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccccn1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@H](Oc4cc(n2cnc3ccc(O[C@@H]1CCCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,parp1,0
+C[C@@H](Oc4cc(n2cnc3ccc(c1ccncc1)cc23)sc4C(N)=O)c5ccccc5Cl,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cn[nH]c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(NC1CCN(C)CC1)n2)ccc34)sc5C(N)=O)c6ccccc6Cl,parp1,0
+COc5cc(Nc4ncc3c(C)nc(c2cccc(C(=O)c1ccccc1)c2)n3n4)cc(OC)c5OC,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1ccc[nH]1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,parp1,0
+CN5CCN(c4ccc(C(C)=O)c(Nc3ncc2CCc1c(C(N)=O)nn(C)c1c2n3)c4)CC5,parp1,0
+CN5CCN(c4ccc(Nc3ncc2CCc1c(C(N)=O)nn(C)c1c2n3)c(C(C)=O)c4)CC5,parp1,0
+C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5Cl,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cnc(N)nc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cccs1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3cc(c1cnn(C)c1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@@H](Oc4cc(n2cnc3ccc(c1cnn(C)c1)cc23)sc4C(N)=O)c5ccccc5Cl,parp1,0
+OCCCc2cc1OCCCCCOc3nc(NC(=O)Nc1cc2Cl)cnc3C#N,parp1,0
+COc4ccc3c(NC(=O)Cc2cnc(Nc1ccc(OC)c(O)c1)nc23)c4,parp1,0
+C[C@H](Oc4cc(n2cnc3ccc(OC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(O)=O)c1)nc(C)c2cn3)c4ccccc4,parp1,0
+C[C@@H](Nc3cc2c(c1cc(Cl)cc(CCC(N)=O)c1)noc2cn3)c4ccccc4,parp1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCS(=O)(=O)CC4)cc5Cl,parp1,0
+FC(F)(F)c4ccc(Nc2nc(NCc1cccnc1)ncc2c3nn[nH]n3)cc4,parp1,0
+C[C@@H](Oc5cc(n3cnc4cc(c2ccnc(N1CCN(C)CC1)c2)ccc34)sc5C(N)=O)c6ccccc6Cl,parp1,0
+COc5cc(Nc4ncc3c(C)nc(c2cccc(Oc1ccccc1)c2)n3n4)cc(OC)c5OC,parp1,0
+COc4cc(Nc3ncc2c(C)nc(c1cccc(C(F)(F)F)c1)n2n3)cc(OC)c4OC,parp1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c4ccccc4Cl,parp1,0
+NC(=O)c3sc(c1cnn2ccccc12)cc3OCc4ccccc4C(F)(F)F,parp1,0
+COc2cc(N1CCN(C)CC1)ccc2Nc5ncc4CCc3c(C(N)=O)nn(C)c3c4n5,parp1,0
+C[C@H](Oc4cc(n2cnc3ccc(OCC1CCN(C)CC1)cc23)sc4C(N)=O)c5ccccc5C(F)(F)F,parp1,0
+C[C@H](Nc3cc2n(c1cc(Cl)cc(CCC(N)=O)c1)nc(C)c2cn3)c4ccccc4,parp1,0
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+COc5cc4ncn(c3cc(OCc1ccccc1C(F)(F)F)c(c2nnn[nH]2)s3)c4cc5OC,parp1,0
+C[C@@H](Nc4cc3c(c2ccc1OCOc1c2)noc3cn4)c5ccccc5,parp1,0
+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCNC(=O)C4)cc5Cl,parp1,0
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+Nc3nc(O)c2ncn(Cc1ccccc1C(F)C(F)(F)P(O)(O)=O)c2n3,parp1,0
+Nc3nc2c(Cc1cccc(Cl)c1)c[nH]c2c(=O)[nH]3,parp1,0
+Oc2ncnc3n(C[C@@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,parp1,0
+CC3CCCC(Cc1c[nH]c2c(O)nc(N)nc12)C3,parp1,0
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+Cc1ccsc1CNC3=Nc2c(O)nc(N)nc2C3,parp1,0
+Nc3nc(O)c2N=C(NCc1ccco1)Cc2n3,parp1,0
+OC[C@H]3N[C@@H](Cc1c[nH]c2c(O)ncnc12)C(O)[C@H]3O,parp1,0
+Nc3nc(O)c2N=C(NCc1cccs1)Cc2n3,parp1,0
+OC[C@@H](O)CN(Cc1ccccc1)Cc2c[nH]c3c(=O)[nH]cnc23,parp1,0
+Nc3nc(O)c2N=C(Cc1ccccc1)Cc2n3,parp1,0
+Nc3nc2c(Cc1ccccn1)c[nH]c2c(=O)[nH]3,parp1,0
+Nc3nc2c(Cc1cccnc1)c[nH]c2c(=O)[nH]3,parp1,0
+Cc1ccsc1CNc3nc2[nH]c(N)nc(O)c2n3,parp1,0
+Oc2[nH]cnc3c(CC1CCCC1)cnc23,parp1,0
+Nc3nc(O)c2N=C(NCc1ccsc1)Cc2n3,parp1,0
+OC[C@H]3N[C@@H](c1c[nH]c2c(=O)[nH]cnc12)[C@H](O)[C@@H]3O,parp1,0
+COc2[nH]cnc3c([C@@H]1N[C@H](CO)[C@H](O)C1O)cnc23,parp1,0
+Oc2ncnc3n(C[C@H]1COC[C@@H]1CC(F)(F)P(O)(O)=O)cnc23,parp1,0
+Oc2ncnc3n(CC[C@@H]1C[C@H]1C(F)(F)P(O)(O)=O)cnc23,parp1,0
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+Nc3nc(O)c2[nH]cc(CC1CCCSS1)c2n3,parp1,0
+CC(C)(Oc4ccc(OCc3cc(c1ccc(C(F)(F)F)cc1)cc(c2ccc(C(F)(F)F)cc2)c3)cc4)C(O)=O,parp1,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=CN(c3nccc(C(F)(F)F)n3)CCC4C(O)=O)c5,parp1,0
+CCC(C4CCc5cc(OCCc3nc(c1cccc2ccccc12)oc3C)ccc45)C(O)=O,parp1,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CC4=C(C(O)=O)CCN(c3nccc(C(F)(F)F)n3)C4)c5,parp1,0
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+Cc2oc(c1ccccc1)nc2CCOc5ccc(C[C@H](N4CCN(S(=O)(=O)c3ccccc3F)CC4)C(O)=O)cc5,parp1,0
+Cc2oc(c1ccccc1)nc2CCOc5cccc(CN(CC(O)=O)Cc3cccc4ccccc34)c5,parp1,0
+CC[C@H](Oc4cccc(Cn2c(C)c(C(=O)c1ccc(Cl)cc1)c3ccc(OC(F)(F)F)cc23)c4)C(O)=O,parp1,0
+FC(F)(F)S(=O)(=O)Nc3ccc(CNC(=O)Cc2ccc(c1ccc(Cl)cc1)cc2)cc3,parp1,0
+Cc2ccc(CNC(=O)c1ccc(C(F)(F)F)cc1F)cc2Oc3ccc(OC(C)(C)C(O)=O)c(C)c3,parp1,0
+CCCc4c(OCCCOc3ccc2n(Cc1nn[nH]n1)ccc2c3)ccc5c(C(F)(F)F)noc45,parp1,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(Cc4nn(c3ccccc3)cc4C(O)=O)cc5,parp1,0
+COc3cccc4n(S(=O)(=O)c2cccc(C(=O)Nc1ccc(Cl)cc1C(O)=O)c2)ccc34,parp1,0
+Cc2oc(c1ccccc1)nc2CCOc5ccc(CN(CC(O)=O)Cc4ccc(c3ccccc3Cl)o4)cc5,parp1,0
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+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(Cl)cc4)cc5,pur2,0
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+CCOCCC5(Oc4ccc(Oc3ccc(c2cnc(c1ccccc1)o2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0
+CCOCCC5(Oc4ccc(Oc3ccc(c2noc(c1ccccc1)n2)cc3)cc4)C(=O)NC(=O)NC5=O,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,pur2,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,pur2,0
+N/C(=N\CC1CCCCC1)c2c(O)nsc2Nc3ccc(Cl)cc3Cl,pur2,0
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pur2,0
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pur2,0
+Cc5nnc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)c(C)c4)o5,pur2,0
+Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0
+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,pur2,0
+CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,pur2,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,pur2,0
+CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,pur2,0
+CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,pur2,0
+N/C(=N\CCCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0
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+N/C(=N\CCN1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0
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+N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0
+N/C(=N\CC1CCCO1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,pur2,0
+OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F,pur2,0
+CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,pur2,0
+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,pur2,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,pur2,0
+COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,pur2,0
+COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,pur2,0
+N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,pur2,0
+COC(=O)c3ccc(Nc1snc(O)c1C(=N)NCC2CCCCC2)cc3,pur2,0
+Cc3c(Cc1ccccc1)c(=O)oc4cc(OC(=O)C2CC2)ccc34,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,pur2,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,pur2,0
+Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,pur2,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,pur2,0
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+NCc2cccc(NC(=N)c1ccccn1)c2,pur2,0
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+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,pur2,0
+NC2=NC(c1ccccc1)Cc3ccsc23,pur2,0
+NC2=NC(Cc1ccccc1)CCC2,pur2,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,pur2,0
+NCc2cccc(NC(=N)c1ccco1)c2,pur2,0
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+Nc2nc(CCc1ccccc1)cs2,pur2,0
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+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,pur2,0
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+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1Oc2ccccc2,pur2,0
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+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(F)cc4)cc5,rock1,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,rock1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3Sc5ccc(c4ccccc4)cc5,rock1,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc2ccc1ccccc1c2)cc3)CCOCC4,rock1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCc5ccc(c4ccccc4)cc5,rock1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCCc5ccc(c4ccc(Cl)cc4)cc5,rock1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,rock1,0
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(CCc1ccccc1)CC2)CC3)cc4)CCOCC5,rock1,0
+COc5ccc(S(=O)(=O)N(C)c4c(CN1CCN(C)CC1)cc(c3ccc2ccccc2c3)cc4C(=O)NO)cc5,rock1,0
+COc4ccc(c3ccc(S(=O)(=O)N[C@H](C2CCC(Nc1ccccc1)CC2)C(O)=O)cc3)cc4,rock1,0
+CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3ccccc3c4)C(=O)NO,rock1,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,rock1,0
+C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc2ccc(c1ccccc1)c(C)c2)CC(=O)NO)C(C)(C)C)c3ccccc3,rock1,0
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1cccc2ccccc12)CC3)cc4)CCOCC5,rock1,0
+COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(N(Cc1ccccc1)C(C)=O)C2)C(O)=O)cc3)cc4,rock1,0
+O=C5NC(=O)C1(CCC(=O)N1c4ccc(Oc3ccc(Oc2ccccc2)cc3)cc4)C(=O)N5,rock1,0
+COc4ccc(S(=O)(=O)N3CCN(C(=O)c2ccc(c1ccccc1)cc2)CC3C(=O)NO)cc4,rock1,0
+COc5ccc(S(=O)(=O)N4Cc1ccccc1N(C(=O)c3ccc(c2ccccc2)cc3)CC4C(=O)NO)cc5,rock1,0
+ONC(=O)C2CN(C(=O)c1ccccc1)CCCN2S(=O)(=O)c4ccc(Oc3ccccc3)cc4,rock1,0
+OC(=O)[C@H]3[C@H](CN2C(=O)c1ccccc1S2(=O)=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,rock1,0
+Cc5cc(COc3ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc1ccncc1)CC2)cc3)c4ccccc4n5,rock1,0
+COc4ccc(c3ccc(S(=O)(=O)NC(C2CCCC(Nc1ccccc1)C2)C(O)=O)cc3)cc4,rock1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CC4,rock1,0
+C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1cncc2ccccc12)cc3)CCN4C(C)=O,rock1,0
+CC#CCOc4ccc(S(=O)(=O)N(C)c3c(C1CCN(C)CC1)cc(c2ccccc2)cc3C(=O)NO)cc4,rock1,0
+C[C@H]4[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCc1ccnc2ccccc12)cc3)CCN4C(C)=O,rock1,0
+O=c4n(Cc2ccc(c1nn[nH]n1)cc2)cnc5ccc(C#CCc3ccccc3)cc45,rock1,0
+Fc6ccc5nc(c4ccc(Oc3ccc(N1CCCC12C(=O)NC(=O)NC2=O)cn3)cc4)[nH]c5c6,rock1,0
+CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(OCCc1ccccc1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,rock1,0
+O=C6NC(=O)C1(CCCN1c5ccc(Oc4ccc(c3nc(c2ccc(C#N)cc2)co3)cc4)nc5)C(=O)N6,rock1,0
+ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,rock1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,rock1,0
+CNC(=O)[C@H](NC(=O)c4ccc(c3cccc(CNC(=O)c2cn1ccccc1n2)c3)o4)C5CCCCC5,rock1,0
+CN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c4ccc(c3ccc(OCc2ccccc2)cc3)cc4,rock1,0
+Nc6c(N5CCc4ccc(CNC(=O)c3nc2sc1CS(=O)(=O)CCc1c2c(=O)[nH]3)cc4C5)c(=O)c6=O,rock1,0
+CCOc4ccc(c3ccc(S(=O)(=O)N[C@H](C2CCN(S(=O)(=O)Cc1ccccc1)CC2)C(O)=O)s3)cc4,rock1,0
+ONC(=O)C4(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)CCN(CCc3ccccc3)CC4,rock1,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3Sc5ccc(c4ccncc4)cc5,rock1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C(C)C,rock1,0
+COc5ccc(S(=O)(=O)N(Cc1cccnc1)c4c(C)cc(c3ccc2ccccc2c3)cc4C(=O)NO)cc5,rock1,0
+Cn3c(=O)n(Cc1ccc(C(O)=O)cc1)c(=O)c4cc(C#CCc2ccccc2)ccc34,rock1,0
+COc4ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C)cc(c2cccc(C(F)(F)F)c2)cc3C(=O)NO)cc4,rock1,0
+OC(=O)[C@@H]3[C@@H](Cn2nnc1ccccc1c2=O)CC[C@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,rock1,0
+ONC(=O)[C@H]2C[C@H](N1CCOCC1)CN2S(=O)(=O)c4ccc(Oc3ccccc3)cc4,rock1,0
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1ccccc1c2ccc(F)cc2)CC3)cc4)CCOCC5,rock1,0
+COc4ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc2ccc(c1ccccc1)cc2)CC3)cc4,rock1,0
+COc4ccc(c3ccc(S(=O)(=O)NC(C2CCN(C(=O)N1CCOCC1)CC2)C(O)=O)cc3)cc4,rock1,0
+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,rock1,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,rock1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,rock1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,rock1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,rock1,0
+COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN2CCOCC2)c(C)c34)cc5,rock1,0
+COc1ccccc1Oc5ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN2CCOCC2)c(C)c34)cc5,rock1,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,rock1,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,rock1,0
+Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,rock1,0
+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,rock1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,rock1,0
+CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,rock1,0
+N\C(=N/N1CCOCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,rock1,0
+COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,rock1,0
+N/C(=N\CCN1CCNCC1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(=O)c2ccccc2)c3,rock1,0
+CN4CCN(\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,rock1,0
+N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,rock1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,rock1,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCCC2)ccc34)cc5Cl,rock1,0
+CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,rock1,0
+COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,rock1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,rock1,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCCC2)ccc34)cc5Cl,rock1,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Oc2cccc(F)c2F)cc3,rock1,0
+COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,rock1,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,rock1,0
+CCN5CCN(C/C=C/c4ccc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3c4)CC5,rock1,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,rock1,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CN2CCOCC2)ccc34)cc5Cl,rock1,0
+COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0
+COc4cc3c(Nc2ccc(Sc1nccn1C)c(Cl)c2)c(C#N)cnc3cc4\C=C\CCN5CCN(C)CC5,rock1,0
+COc4cc3c(Nc2ccc(Oc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,rock1,0
+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,rock1,0
+Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0
+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,rock1,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,rock1,0
+N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,rock1,0
+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,rock1,0
+Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,rock1,0
+Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,rock1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,rock1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,rock1,0
+Cc1noc(C)c1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0
+CC4=C(C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c3cccc(Cl)c3)CNCC4,rock1,0
+Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,rock1,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,rock1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,rock1,0
+Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,rock1,0
+NC3=NC2(CCN(C(=O)c1ccc(C#N)nc1)CC2)Nc4c(F)ccc(F)c34,rock1,0
+Fc3cccc4c(CN(C(=O)c1c[nH]cn1)c2cccc(Cl)c2)cc(=O)[nH]c34,rock1,0
+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,rock1,0
+CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,rock1,0
+NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,rock1,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,rock1,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,rock1,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,rock1,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,rock1,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,rock1,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,rock1,0
+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,rock1,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,rock1,0
+CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,rock1,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,rock1,0
+N[C@@H](CCC/N=C(\N)NN(=O)=O)C(=O)N[C@@H]2C[C@@H](C(N)=O)N(Cc1ccccc1)C2,rock1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,rock1,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,rock1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,rock1,0
+Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,rock1,0
+NC3=Nc1ccccc1[C@H]2CCC[C@]23F,rock1,0
+Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,rock1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,rock1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,rock1,0
+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CC2CC2)CC3,rock1,0
+N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,rock1,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,rock1,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,rock1,0
+Cc2cc(N)nc(CCNC(=O)c1ccc(C#N)cc1)c2,rock1,0
+N=C(Nc3ccc2nc(NCCN1CCOCC1)sc2c3)c4cccs4,rock1,0
+CC(=N)Nc2ccc(CNCc1cccc(C(C)=N)c1)cc2,rock1,0
+CCc2cc(c1cccc(N)n1)c(OC)cc2CN(C)C,rock1,0
+NC2=NC(c1ccco1)Nc3c(F)ccc(F)c23,rock1,0
+NC3=Nc1ccccc1[C@H]2COC[C@H]23,rock1,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OCCCc3ccc(c2ccccc2)cc3,rock1,0
+CCCN(CCc2cccc(c1ccccc1)c2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0
+CCCN(CCc2ccc(Cc1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0
+CCCN(CCc2ccc(c1ccccc1)cc2)C(=O)[C@@H]3OC(C(O)=O)=C[C@H](N)[C@H]3NC(C)=O,rock1,0
+CC(CCc1ccccc1)NC(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,rock1,0
+CC(=O)N[C@@H]1[C@@H](N)C=C(C(O)=O)O[C@H]1C(=O)N(CCc2ccccc2)C3CC3,rock1,0
+CCN(Cc1ccccc1)C(=O)C(NC(C)=O)[C@H]2CC(C(O)=O)C[C@@H]2N=C(N)N,rock1,0
+CN(C1CCCCC1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C(F)(F)F,rock1,0
+CCCN(CCc1cccc(O)c1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CC[C@H](CCc1ccccc1)O[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,rock1,0
+CN(CCc1ccccc1)[C@@H]2C=C(C(O)=O)C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)O)=C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CC1CCC(C)N1C(=O)[C@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(C)=O,rock1,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N)[C@H]2NC(=O)C3CC3,rock1,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2CCCCCCCC2,rock1,0
+CCCC2CCN([C@@H]1C=C(C(O)=O)C[C@H](N)[C@H]1NC(C)=O)CC2,rock1,0
+CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(C(O)=O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O,rock1,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1OC2CCCCC2,rock1,0
+CC(=O)N[C@@H]1[C@@H](N)CC(C(O)=O)=C[C@H]1N2C3CCCC2CC3,rock1,0
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+COc4cccc(Nc3cc(Oc1cc(C)c(C)nc1c2ccccn2)ccn3)c4,tgfr1,1
+Cc5cc(Oc3ccnc(Nc1ccccc1N2CCOCC2)c3)c(c4ccccn4)nc5C,tgfr1,1
+OC(=O)c4ccc(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)cc4,tgfr1,1
+Cc4cccc(c3nc(Nc1ccncc1)c2sccc2n3)n4,tgfr1,1
+C5COCC(NCc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)C5,tgfr1,1
+C5CCN(Cc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)C5,tgfr1,1
+c4ccc(c1c[nH]nc1c2ccnc3ccccc23)nc4,tgfr1,1
+c4ccc(c1n[nH]cc1c3ccc2ncccc2n3)nc4,tgfr1,1
+C5CN(Cc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)CCO5,tgfr1,1
+C5CC(NCc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)CCO5,tgfr1,1
+COc1ccccc1Nc4cc(Oc2cc(C)c(C)nc2c3ccccn3)ccn4,tgfr1,1
+CCc5cccc(c2[nH]c(CNc1ccc(C#N)cc1)nc2C4=CC3NC=CNC3C=C4)n5,tgfr1,1
+N(c1ccncc1)c3nc(c2ccccc2)nc4ccccc34,tgfr1,1
+C5CN(CCOc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)CCO5,tgfr1,1
+Nc4nc(c1ccccn1)c(c2ccnc3ccccc23)s4,tgfr1,1
+C1CC1c3[nH]nc(c2ccccn2)c3c4ccnc5ccccc45,tgfr1,1
+c4ccc(c1n[nH]cc1c2ccnc3ccccc23)nc4,tgfr1,1
+c4ccc(c1n[nH]cc1c2ccnc3ccccc23)cc4,tgfr1,1
+Cn4c(c2ccc1nccnc1c2)c(c3ccccn3)c(=O)n4C,tgfr1,1
+Cc4ccc3nccc(c1sc(N)nc1c2ccccn2)c3n4,tgfr1,1
+C5CCC(CCOc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)CC5,tgfr1,1
+Cc3cccc(c1n[nH]cc1c2ccc(O)cc2)n3,tgfr1,1
+Cc3cccc(c2nc(C)cc(Nc1ccncc1)n2)n3,tgfr1,1
+Cc4csc(c3nc(Nc1ccncc1)c2ccccc2n3)n4,tgfr1,1
+C5CCN(CCOc4ccc(c3cc(c1c[nH]nc1c2ccccn2)ccn3)cc4)C5,tgfr1,1
+C(Cn1ccnc1)Oc5ccc(c4cc(c2c[nH]nc2c3ccccn3)ccn4)cc5,tgfr1,1
+Cn4c(c2ccc1nccnc1c2)c(c3ccco3)c(=O)n4C,tgfr1,1
+CN(C)CCCn4cnc5cc(c2c1CCCn1nc2c3ccccn3)ccc45,tgfr1,1
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,tgfr1,0
+Cc5cccc(c2nc(c1ccc(S(C)(=O)=O)cc1)sc2c4ccnc(NC(=O)c3ccccc3)c4)c5,tgfr1,0
+Cc5nnc(c4ccc(F)c(c2c(=O)ccn3c(c1ccc(F)cc1F)cccc23)c4)o5,tgfr1,0
+CC(C)Cn4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)nc45,tgfr1,0
+Clc1ccccc1n5ncc4CN(C(=O)c2cccc3[nH]ccc23)CCc45,tgfr1,0
+COc4c(NC(=O)C(=O)c2ccc(c1ccnc(C)c1)c3ccccc23)cc(C(C)(C)C)cc4C#N,tgfr1,0
+Cc5nc(c4ccc(c3cc(NC(=O)c2ccnc(N1CCCC1)c2)ccc3C)cc4)no5,tgfr1,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCCN3CCOCC3)ncc4c5,tgfr1,0
+Cc5nc(c4ccc(c3cc(C(=O)Nc2cccc(N1CCOCC1)c2)ccc3C)cc4)no5,tgfr1,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,tgfr1,0
+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4c(N)noc4c5,tgfr1,0
+Cc3ccc(NC(=O)c1nc(C(F)(F)F)[nH]c1c2ccc(F)c(F)c2)cc3Nc5ccc4ncn(C)c(=O)c4c5,tgfr1,0
+O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,tgfr1,0
+CC(Nc4cc(c2[nH]c(SCc1ccc(S(C)=O)cc1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,tgfr1,0
+Fc6ccc5nc(c4ccc(Oc3ccc(N1CCCC12C(=O)NC(=O)NC2=O)cn3)cc4)[nH]c5c6,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3Sc5ccc(c4ccccc4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3Sc5ccc(c4ccncc4)cc5,tgfr1,0
+OC(=O)C(CCn2c(=O)c1ccccc1c2=O)S(=O)(=O)c5ccc(c4nc3cc(F)ccc3[nH]4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2nnc1ccccc1c2=O)CC[C@@H]3S(=O)(=O)c5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](CN2C(=O)c1ccccc1S2(=O)=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+OC(=O)[C@@H]3[C@@H](Cn2nnc1ccccc1c2=O)CC[C@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3S(=O)(=O)CCc5ccc(c4ccc(F)cc4)cc5,tgfr1,0
+OC(=O)c4ccc(Cn3cnc2ccc(C=C=Cc1ccccc1)cc2c3=O)cc4,tgfr1,0
+O=c4n(Cc2ccc(c1nn[nH]n1)cc2)cnc5ccc(C#CCc3ccccc3)cc45,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCc5ccc(c4ccccc4)cc5,tgfr1,0
+ONC(=O)C(CCN2C(=O)c1ccccc1S2(=O)=O)COc4ccc(c3ccccc3)cc4,tgfr1,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,tgfr1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C(F)(F)F)n1)c2)o3)C4CCOCC4,tgfr1,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2nc1ccccn1c2=O)CC[C@@H]3Sc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,tgfr1,0
+OC(=O)[C@H]3[C@H](Cn2c(=O)c1ccccc1c2=O)CC[C@@H]3SCCc5ccc(c4ccc(Cl)cc4)cc5,tgfr1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CCOCC4,tgfr1,0
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(c1cccc2ccccc12)CC3)cc4)CCOCC5,tgfr1,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,tgfr1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CC4,tgfr1,0
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+ONC(=O)C2CN(C(=O)c1ccccc1)CCCN2S(=O)(=O)c4ccc(Oc3ccccc3)cc4,tgfr1,0
+Cc5cccc(N4CCN(C(=O)C3CCN(c2ccc(S(=O)(=O)C1(C(=O)NO)CCOCC1)cc2)CC3)CC4)c5C,tgfr1,0
+ONC(=O)C(CCn2ncc1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,tgfr1,0
+ONC(=O)C(CCn2c(=O)[nH]c1ccccc1c2=O)COc4ccc(c3ccccc3)cc4,tgfr1,0
+CCc4cncc(C(=O)NCc3cccc(c2ccc(C(=O)N[C@H](C1CCCCC1)C(=O)NC)o2)c3)c4,tgfr1,0
+CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)sc3cc(NC(=O)NCc2ccccc2)ccc34)C(O)=O,tgfr1,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C(C)(C)O,tgfr1,0
+C[C@@]3(O)CCCN(S(=O)(=O)c2ccc(OCc1ccccc1F)cc2)[C@H]3C(=O)NO,tgfr1,0
+ONC(=O)C4(S(=O)(=O)c3ccc(N2CCN(c1ccc(C(F)(F)F)cc1)CC2)cc3)CCOCC4,tgfr1,0
+COc4ccc(CNC(=O)c3ccc2ncn(Cc1ccc(C(O)=O)cc1)c(=O)c2c3)cc4,tgfr1,0
+COc4ccc(S(=O)(=O)N3C[C@@H](NC(=O)[C@H](Cc1ccccc1)OCc2ccccc2)C[C@@H]3C(=O)NO)cc4,tgfr1,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,tgfr1,0
+CNC(=O)[C@@H](NC(=O)c4ccc(c3ccc(OCc2cc1ccccc1o2)cn3)o4)C5CCCCC5,tgfr1,0
+ONC(=O)C5(S(=O)(=O)c4ccc(N3CCC(C(=O)N2CCN(c1ccncc1)CC2)CC3)cc4)CCOCC5,tgfr1,0
+Nc6c(N5CCc4ccc(CNC(=O)c3nc2sc1CS(=O)(=O)CCc1c2c(=O)[nH]3)cc4C5)c(=O)c6=O,tgfr1,0
+ONC(=O)[C@H]4CN(Cc3ccc(Oc2ccc1ccccc1c2)cc3)C(=O)N4,tgfr1,0
+CC#CCOc4ccc(S(=O)(=O)N3Cc2cc(OCCc1ccccc1)ccc2N(C(C)=O)CC3C(=O)NO)cc4,tgfr1,0
+COc5ccc(S(=O)(=O)N(Cc1cccnc1)c3c(C(=O)NO)cnc4c(Cc2ccccc2)cccc34)cc5,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,tgfr1,0
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,tgfr1,0
+Cc5c(c2nc1ccccc1[nH]2)cn6ncc(C#N)c(Nc4ccc(Oc3ccccc3)cc4)c56,tgfr1,0
+CC(=O)Nc5cccc(C(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C)c5,tgfr1,0
+Cc4c(C(=O)NCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0
+Cc4c(Nc1ccccc1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3cc4OC,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Cc4ccccc4)cc5,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c2cccc3ccccc23)c4,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1ccccn1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+CCOC(=O)c4cn3ncc(C#N)c(Nc2ccc(Cc1ccccc1)cc2)c3c4C,tgfr1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,tgfr1,0
+COc5cc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4cc5OC,tgfr1,0
+COc4cc3c(Nc2ccc(CC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(C(=O)c2ccccc2)cc3,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1cccnc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1ccncc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+Cc4c(OCCN1CCOCC1)cn5ncc(C#N)c(Nc3ccc(Oc2ccccc2)cc3)c45,tgfr1,0
+COc4cc3c(Nc2ccc(Oc1ccccc1)cc2)c(C#N)cnc3cc4OCCN5CCOCC5,tgfr1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3cc4OC,tgfr1,0
+CC(CO)\N=C(/N)c1c(O)nsc1Nc3ccc(Cc2ccccc2)cc3,tgfr1,0
+COc4cc3ncc(C#N)c(Nc2ccc(Nc1ccccc1)cc2)c3cc4OC,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1ccco1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,tgfr1,0
+COc4cc3c(Nc2ccc(Sc1ccccc1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)Cc2ccccc2)c3,tgfr1,0
+CC(CO)NC(=N)c1c(O)nsc1Nc3ccc(Nc2ccccc2)cc3,tgfr1,0
+N/C(=N\CCN1CCNC(=O)C1)c2c(O)nsc2Nc4ccc(Oc3cc(Cl)ccc3Cl)cc4,tgfr1,0
+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Sc4ccccc4)cc5,tgfr1,0
+CNC(=O)Nc4cn3ncc(C#N)c(Nc2ccc(Oc1ccccc1)cc2)c3c4C,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,tgfr1,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,tgfr1,0
+COc4cc3c(Nc2ccc(OC1CCCCC1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+COc4cc3c(Nc2ccc(Cc1cccs1)cc2)c(C#N)cnc3cc4OCCCN5CCOCC5,tgfr1,0
+CC3CNC(=O)c4[nH]c2ccc(C(=O)Nc1nc(C(=O)NCCN(C)C)cs1)cc2c34,tgfr1,0
+CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,tgfr1,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,tgfr1,0
+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,tgfr1,0
+Cc5c(C)c4O[C@](C)(C(=O)C3CCC(c2ccc(NC(=N)c1cccs1)cc2)CC3)CCc4c(C)c5O,tgfr1,0
+Cc4cc(N)nc(C[C@@H]1CNC[C@@H]1OCc3ccc(c2ccc(F)c(C)c2)cc3)c4,tgfr1,0
+Nc5cccc(c3ccc(OCC1CC2CCN1CC2)c4ccccc34)n5,tgfr1,0
+CN(C)C1CCCCC1Oc3ccc(c2cccc(N)n2)c4ccccc34,tgfr1,0
+Nc4cccc(c3ccc(CCN2CCN(C(=O)Cc1ccccc1)CC2)cc3)n4,tgfr1,0
+Nc4cccc(c2ccc(OCCN1CCCC1)c3ccccc23)n4,tgfr1,0
+CN1CCCC1COc3ccc(c2cccc(N)n2)c4ccccc34,tgfr1,0
+CN4CCC(Oc2ccc(c1cccc(N)n1)c3ccccc23)C4,tgfr1,0
+CN(C)C4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,tgfr1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3ccccc23)CC4,tgfr1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCCc23)CC4,tgfr1,0
+N=C(Nc4ccc3sc(NC2CCN(Cc1ccccc1)CC2)nc3c4)c5cccs5,tgfr1,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCCc23)n4,tgfr1,0
+Nc4cccc(c3ccc(CCN2CCN(CC(=O)c1ccccc1)CC2)cc3)n4,tgfr1,0
+Nc4cccc(c3ccc(OCCN1CCCC1)c2CCCc23)n4,tgfr1,0
+Cc1ncsc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,tgfr1,0
+Nc4cccc(c3ccc(CCN2CCN(CCc1ccccc1)CC2)cc3)n4,tgfr1,0
+CN4CCN(CCOc2ccc(c1cccc(N)n1)c3CCCc23)CC4,tgfr1,0
+N=C(Nc4ccc3nc(NC2CCN(Cc1ccccc1)CC2)sc3c4)c5cccs5,tgfr1,0
+Cn1cncc1C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c4cccc(Cl)c4,tgfr1,0
+NC4=Nc2cc(CCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3ccccc23,tgfr1,0
+NC4=Nc2cc(CNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCc23,tgfr1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCCCc23,tgfr1,0
+CC(C)CN3CCN(CCc2ccc(c1cccc(N)n1)cc2)CC3,tgfr1,0
+CN(C)CCOc3ccc(c1cccc(N)n1)c4C2CCC(C2)c34,tgfr1,0
+CN(Cc1cc(Cl)ccc1C#N)C3CCN(CCc2ccccc2)CC3,tgfr1,0
+CN(C)CCOc2ccc(c1cccc(N)n1)c3CCCc23,tgfr1,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCOCCc2cccc(F)c2)c3,tgfr1,0
+N=C(Nc3ccc2nc(NCCc1ccccn1)sc2c3)c4cccs4,tgfr1,0
+CC(C)c3cc(CCCNCc2cccc(NC(=N)c1cccs1)c2)cc(C(C)C)c3O,tgfr1,0
+NC4=Nc2cc(CCCNCc1cccc(Cl)c1)ccc2[C@H]3CCC[C@H]34,tgfr1,0
+N=C(Nc4ccc3nc(NC2CCN(CCc1cnc[nH]1)CC2)sc3c4)c5cccs5,tgfr1,0
+Cc3cc(C[C@H]1CNC[C@H]1NCCNCCc2cccc(F)c2)cc(N)n3,tgfr1,0
+Cc3cc(N)nc(C[C@H]1CNC[C@H]1NCCNCc2ccc(Cl)cc2)c3,tgfr1,0
+Cc3cc(N)nc(CC1CNCC1OCCNCCOc2cccc(F)c2)c3,tgfr1,0
+CN1CCCC1CCNc4nc3cc(NC(=N)c2cccs2)ccc3s4,tgfr1,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2ccccc2c3)c4,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccc(C#N)cc2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccnc2)c3,thb,0
+C5CCC(Nc3nc(Nc2ccc(N1CCOCC1)cc2)nc4[nH]cnc34)CC5,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)C2CCCCC2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccco2)c3,thb,0
+COc3ccc(C[C@H]1COC(=O)[C@@H]1Cc2ccc(O)c(OC)c2)cc3OC,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(Oc2ccccc2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2cccs2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccsc2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccoc2)c3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(Oc2ccccc2)cc3,thb,0
+N/C(Sc1ccccc1N)=C(/C#N)c3ccc(C(=O)c2ccccc2)cc3,thb,0
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+C[C@@H](Oc4cc(n2cnc3cc(c1ccccc1)ccc23)sc4C(N)=O)c5ccccc5C(F)(F)F,vgfr2,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCC(O)C4)cc5Cl,vgfr2,0
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+C[C@H](Oc3cc(c1cnc2ccccn12)sc3C(N)=O)c5ccc(CN4CCS(=O)(=O)CC4)cc5Cl,vgfr2,0
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+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc2OCCOc2c3)c4,xiap,0
+CN4CCN(CCC/N=C(\N)c1c(O)nsc1Nc3ccc(Oc2cc(Cl)ccc2Cl)cc3)CC4,xiap,0
+N/C(Sc1ccccc1N)=C(/C#N)c4cccc(C(O)c3ccc(c2nn[nH]n2)cc3)c4,xiap,0
+Cn1ccnc1Sc5ccc(Nc3c(C#N)cnc4cc(\C=C\CCN2CCCC2)ccc34)cc5Cl,xiap,0
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+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccccn2)c3,xiap,0
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+N#Cc3cnc2cnc(NCCN1CCOCC1)cc2c3Nc5ccc(Oc4ccccc4)cc5,xiap,0
+N/C(Sc1ccccc1N)=C(/C#N)c3cccc(C(O)c2ccncc2)c3,xiap,0
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+Nc5cccc(c4ccc(CCN3CCN(c1cccc2cccnc12)CC3)cc4)n5,xiap,0
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