diff --git "a/data/datasets/AD/Smiles_AD_3.csv" "b/data/datasets/AD/Smiles_AD_3.csv"
new file mode 100755--- /dev/null
+++ "b/data/datasets/AD/Smiles_AD_3.csv"
@@ -0,0 +1,112162 @@
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+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,aa2ar,0
+O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,aa2ar,0
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+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1F)cc23)n4,aa2ar,0
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+CS(=O)(=O)c4ccc(Oc3cc(OC1CCOC1)cc(C(=O)Nc2nccs2)c3)cc4,aa2ar,0
+Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5,aa2ar,0
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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,aa2ar,0
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+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,aa2ar,0
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+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,aa2ar,0
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+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,aa2ar,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,aa2ar,0
+CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,aa2ar,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,aa2ar,0
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+CC(C)n3c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c1ccc(F)cc1)c4c2ccccc2[nH]c(=O)c34,aldr,0
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+O[C@@H]3CC(\C=C\c1c(Cl)cc(Cl)cc1OCc2ccc(F)cc2)OC(=O)C3,aldr,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,aldr,0
+CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,aldr,0
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+CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,aldr,0
+COc1ccc(cc1)c2c(n[nH]c2C(=O)O)c3cc(c(cc3O)O)Cl,aldr,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
+c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,aldr,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,aldr,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,aldr,0
+C[C@@H]3C[C@@H]1O[C@@H]1\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3,aldr,0
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+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
+Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,aldr,0
+CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,aldr,0
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+CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
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+CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
+CNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,aldr,0
+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,aldr,0
+Cc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,aldr,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,aldr,0
+CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,aldr,0
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+CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,aldr,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,aldr,0
+COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl,aldr,0
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+C[C@@H]1Cc2cc(cc(c2O)Cl)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,aldr,0
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+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3)nc4,aldr,0
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+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,aldr,0
+OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,aldr,0
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+CC(C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,aldr,0
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+CC(C)Oc3cc(O[C@@H](C)c1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,aldr,0
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+CC(C)Oc3cc(O[C@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,aldr,0
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+COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,aldr,0
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+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,aldr,0
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+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,aldr,0
+Cc4csc(NC(=O)c2cc(Sc1nncn1C)ccc2Sc3ccc(F)cc3)n4,aldr,0
+CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,aldr,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,aldr,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCN(C)C4=O)cc5,aldr,0
+Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,aldr,0
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+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CNC(C)=O)cc4,aldr,0
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+CCn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,aldr,0
+Cc3csc(NC(=O)c2cc(Sc1ccccc1)ccc2N)n3,aldr,0
+CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,aldr,0
+CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,aldr,0
+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,aldr,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cccnn2)c3c4,aldr,0
+Cc1cccc(C#N)c1Oc4ccc3ncnc(Nc2ccn(C)n2)c3c4,aldr,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOCC4=O)cc5,aldr,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cn4ccnc4)cc5,aldr,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,aldr,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1S(C)(=O)=O)cc23)n4,aldr,0
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+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,aldr,0
+COC[C@H](C)Oc2cc(OC(C)C)cc(C(=O)Nc1ccc(C(O)=O)cn1)c2,aldr,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,aldr,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,aldr,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,aldr,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,aldr,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,aldr,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,aldr,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,aldr,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,aldr,0
+Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ccnc4c5,aldr,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,aldr,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4ccc3ncccc3c4)c5cc[nH]c5n6,aldr,0
+Cc4cc(C1=NC(C)(C)CN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,aldr,0
+Nc5nccn6c(C2CC(CN1CCCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,aldr,0
+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,aldr,0
+CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,aldr,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,aldr,0
+Nc5nccn6c(C2CC(CN1CCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Nc5ncnc6n(C2CC(CN1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Nc5nccn6c(C2CC(CN1CCOCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,aldr,0
+Nc5nccn6c(C2CCC(CN1CCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,aldr,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3cccc4ncccc34)c5cc[nH]c5n6,aldr,0
+Nc5ncnc6n(C2CC(N1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Fc6ccc(NC(=O)[C@@H]1CCC[C@H]1c5nc(Nc3cc(C2CC2)[nH]n3)c4cccn4n5)cn6,aldr,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,aldr,0
+Nc5ncnc6n(C2CC(N1CCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+Cc5cc(N2CCC(N1CCOCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,aldr,0
+Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)c(Cl)c3)ncnc4c5,aldr,0
+Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,aldr,0
+NCC5CC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)C5,aldr,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,aldr,0
+CN(CC5CC(C3=NC(c2cccc(OCc1ccccc1)c2)C4N3C=CN=C4N)C5)N6CCNCC6,aldr,0
+CCCN5CCC=C(c4ccc(Nc3nc(Nc1ccccc1C(N)=O)c2cc[nH]c2n3)c(OC)c4)C5,aldr,0
+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,aldr,0
+CN(C)CCc6cccc(Nc5nccc(c3c(c2cccc(NC(=O)Cc1ccccc1)c2)nc4sccn34)n5)c6,aldr,0
+Cc4cc(C1=NCCCN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,aldr,0
+COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,aldr,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,aldr,0
+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,aldr,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,aldr,0
+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,aldr,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,aldr,0
+Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,aldr,0
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+C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,andr,0
+Oc5ccc(c2nc1ccccc1c4ncnc3[nH]cc2c34)c(Cl)c5,andr,0
+CC(Nc2nc(Nc1cc(C)[nH]n1)cnc2C#N)c3ccc(F)cn3,andr,0
+C[C@H](Nc2cncc(Nc1ncc(C)s1)n2)c3ncc(F)cn3,andr,0
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+O=C(NCC#N)c4ccc(c3ccnc(Nc2cccc(N1CCOCC1)c2)n3)cc4,andr,0
+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,andr,0
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+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,andr,0
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+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,andr,0
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+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,braf,0
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+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,braf,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,braf,0
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+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,braf,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,braf,0
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+CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1cnc2ccccn12)n3)CC4,cdk2,1
+CS(=O)(=O)c4ccc(n3nc(C(N)=O)c2CCc1n[nH]cc1c23)cc4,cdk2,1
+CCc3nn(c1c(Cl)cc(Cl)cc1Cl)c4nc(Cc2ccncc2)nc(O)c34,cdk2,1
+COc1cc[nH]c1\C=c2/c(=O)[nH]c3ccc(F)c(C#C[C@H](N)CO)c23,cdk2,1
+O=N(=O)c4cccc(Nc3nccc(c1cnn2ncccc12)n3)c4,cdk2,1
+Oc3[nH]c2ccc1ncsc1c2c3\C=N\c5ccc(S(=O)(=O)NCc4ccccc4)cc5,cdk2,1
+Nc2nc(Nc1ccc(S(N)(=O)=O)cc1)nn2C(=S)Nc3c(F)cccc3F,cdk2,1
+CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(C(=O)N2CCN(C)CC2)cc3)n4,cdk2,1
+Fc3ccc(NC(=O)c1n[nH]cc1NC(=O)c2c(F)cccc2F)cc3,cdk2,1
+N[C@H](CNc3cc(c2ccc1cnccc1c2)no3)Cc4ccc(C(F)(F)F)cc4,cdk2,1
+COc3ccc(CN/C=c1\c(=O)[nH]c(=O)c2ccc(I)cc12)cc3O,cdk2,1
+Cc4cc(c2[nH]nc3c1cccc(NC(N)=O)c1c(=O)c23)c(C)s4,cdk2,1
+NS(=O)(=O)c4ccc(Nc3nc(OCC1CCCCC1)c2[nH]cnc2n3)cc4,cdk2,1
+Cc1[nH]c(N(=O)=O)c(C)c1c3ccnc(Nc2ccc(F)cc2)n3,cdk2,1
+COc4ccc3cnc(Nc2ccc(N1CCC(N)C1)cc2)nc3c4C5CCCC5,cdk2,1
+CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(CN=C(N)N)cc1)C(=O)N[C@@H]2CCCC[C@H]2c3cccc(Cl)c3,cdk2,1
+Nc3nc(Nc1ccc(S(N)(=O)=O)cc1)nc(OCC2CCCCC2)c3N=O,cdk2,1
+NC(=O)Nc3cccc4c2[nH]nc(c1ccco1)c2c(=O)c34,cdk2,1
+CNS(=O)(=O)c4ccc3[nH]c(=O)\c(=C/c1[nH]cc2C(=O)OCCc12)c3c4,cdk2,1
+COc1cccc(OC)c1CNC(=O)c4ccc3[nH]c(O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c3c4,cdk2,1
+CC[C@H](CO)Nc3nc(NCc1ccccc1)n2ncc(C(C)C)c2n3,cdk2,1
+COc3ccc2cnc(Nc1ccccc1)nc2c3C4CCCC4,cdk2,1
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,cdk2,1
+CNS(=O)(=O)c4ccc(Nc3nccc(c1cnc2cccnn12)n3)cc4,cdk2,1
+CNC(=O)c4ccc(Nc3nccc(c1cnc(C)n1CC2CC2)n3)cc4,cdk2,1
+O=c3ccc2cnc(Nc1ccccc1)nc2n3C4CCCC4,cdk2,1
+CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(S(=O)(=O)Cc2ccccc2)cc3)n4,cdk2,1
+Nc3ccc(c2cc(Nc1ccc(S(N)(=O)=O)cc1)[nH]n2)cc3,cdk2,1
+Cc1ccsc1C(=O)n3nc(Nc2ccc(S(N)(=O)=O)cc2)nc3N,cdk2,1
+NC(=O)Nc3cccc4c2[nH]nc(C1CCCCC1)c2c(=O)c34,cdk2,1
+NC(=O)c2nn(CC1CCNCC1)c5c2CCc4cnc(Nc3ccccc3)nc45,cdk2,1
+Cn3c(=O)[nH]c4ccc(c2cnc(NC[C@@H](N)Cc1ccc(C(F)(F)F)cc1)s2)cc34,cdk2,1
+Nc4ccc(c3nn2c(COc1ccc(Cl)cc1)nnc2s3)cc4,cdk2,1
+CC[C@H](CO)Nc3nc(NCc1ccccc1)c2ncc(C(C)C)n2n3,cdk2,1
+Clc6ccc(OCc4nnc5sc(SSc3nn2c(COc1ccc(Cl)cc1)nnc2s3)nn45)cc6,cdk2,1
+O=C(Cc1ccccc1)Nc3n[nH]c4ccc(N2CCCC2=O)cc34,cdk2,1
+C[C@@H](N)C(=O)N4CCN(C(=O)c3cc(Sc2cnc(Nc1cccc(Br)n1)s2)ccc3C)CC4,cdk2,1
+CC(C)(C)Nc2nc(C(F)(F)F)nc3ccc(c1ccsc1)cc23,cdk2,1
+CC(C)n1c(C)ncc1c4nc(Nc3ccc(N2CC(NC(C)=O)C2)cc3)ncc4F,cdk2,1
+CC(C)n1c(C)ncc1c5ccnc(Nc4ccc(C(=O)N3CC[C@H](NC2CC2)C3)cc4)n5,cdk2,1
+NC(=O)Nc3cccc4c2[nH]nc(c1cccs1)c2c(=O)c34,cdk2,1
+O=C(Cc1cccc2ccccc12)Nc4cc(C3CC3)[nH]n4,cdk2,1
+NS(=O)(=O)c3ccc(NC(=O)c1n[nH]c2ccccc12)cc3,cdk2,1
+CNC(=O)c4ccc(Nc3nccc(c1cnc(C)n1C2CCCC2)n3)cc4,cdk2,1
+NC(=O)Nc3cccc4c2[nH]nc(c1ccsc1)c2c(=O)c34,cdk2,1
+COc1cc[nH]c1\C=c3/c(=O)[nH]c4ccc(F)c(C#CC2(O)CCOCC2)c34,cdk2,1
+Oc4ccc(c3ccc2c(NC(=O)C1CC1)n[nH]c2c3)cc4,cdk2,1
+CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(n3cnnc3O)cc4,cdk2,1
+CC(C)n1c(C)ncc1c4nc(Nc3ccc(N2CCOCC2)cc3)ncc4F,cdk2,1
+CC(C)n3c(=O)ccc4cnc(Nc2ccc(N1CCN(C)CC1)cc2)nc34,cdk2,1
+O=C(Nc1c[nH]nc1c3nc2ccccc2[nH]3)c4ccccc4,cdk2,1
+O=C(Nc1ccccn1)Nc3cccc4C(=O)N2CCC[C@@H]2c34,cdk2,1
+CN(C)CC(O)COc5ccc(Nc4nccc(c2cnn3nc(N1CCOCC1)ccc23)n4)cc5,cdk2,1
+CC[C@H](CO)Nc3nc(NCc1ccccc1)c2NCN(C(C)C)c2n3,cdk2,1
+Clc4cccc(Nc3nccc(n1cnc2ccccc12)n3)c4,cdk2,1
+Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCCCC3,cdk2,1
+COc1cc[nH]c1\C=c3/c(=O)[nH]c4ccc(F)c(C#CC2(O)CCNCC2)c34,cdk2,1
+N[C@H](CNc3ncc(c2ccc1NC(=O)Cc1c2)s3)Cc4ccc(C(F)(F)F)cc4,cdk2,1
+CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,cdk2,1
+CCC(CO)Nc3nc(NCc1ccccc1)c2ncn(C(C)C)c2n3,cdk2,1
+O=C(Nc2ncc(C1CCC1)s2)Nc3cccc4cnccc34,cdk2,1
+CC(C)c2n[nH]c3c1cccc(NC(N)=O)c1c(=O)c23,cdk2,1
+NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCc1cccnc1)cc23)cc4,cdk2,1
+CO[C@@H](C(=O)N4Cc3[nH]nc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3C4)c5ccccc5,cdk2,1
+CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(N3CCC(C(N)=O)C3=O)cc4,cdk2,1
+NCCSc2cc(c1ccc[nH]1)c4c(=O)[nH]c3ccc(F)c2c34,cdk2,1
+CC(C)c2c(O)ccc3cnc(Nc1ccccc1)nc23,cdk2,1
+COc4ccc3cnc(Nc2ccc(N1CCNCC1)c(F)c2)nc3c4C(C)C,cdk2,1
+CCCCNC(=O)N4Cc3n[nH]c(NC(=O)Cc2ccc(N1CCCC1=O)cc2)c3C4,cdk2,1
+NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3ccc(C(=O)NCc1ccncc1)cc23)cc4,cdk2,1
+CC(C)n1c(C)ncc1c4ccnc(Nc3ccc(S(=O)(=O)CC2CCCO2)cc3)n4,cdk2,1
+Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3,cdk2,1
+CC(C)NC(=O)N4Cc3n[nH]c(NC(=O)c2ccc1OCOc1c2)c3C4,cdk2,1
+NS(=O)(=O)c4ccc(N=Nc2c(O)[nH]c3cccc(CCc1ccc(O)cc1)c23)cc4,cdk2,1
+C4CCC(COc2nc(Nc1ccccc1)nc3[nH]cnc23)CC4,cdk2,1
+CC(C(=O)Nc2cc(C1CC1)[nH]n2)c4ccc(n3ccnc3O)cc4,cdk2,1
+COc4ccc3cnc(Nc2ccc(N1CCC(N)C1)cc2)nc3c4C(C)C,cdk2,1
+COc4ccc3cnc(Nc2ccc(N1CCCCC1)cc2)nc3c4C(C)C,cdk2,1
+O=C(Cc2ccc1ccccc1c2)Nc4cc(C3CC3)[nH]n4,cdk2,1
+O=C(c1ccccc1)c3c[nH]c2nncc2c3OCc4ccccc4,cdk2,1
+CN[C@@H]1CC5O[C@@](C)([C@@H]1OC)n7c2ccccc2c8c3CNC(=O)c3c6c4ccccc4n5c6c78,cdk2,1
+CCN(CC)c3ccc2[nH]nc(NC(=O)Cc1ccccc1)c2c3,cdk2,1
+O=C(Cc2ccc1ncccc1c2)Nc4ncc(C3CCC3)s4,cdk2,1
+OC(=O)C(=O)\C=C(/O)c3cccc(C(c1cccc(C(/O)=C/C(=O)C(O)=O)c1)c2ccccc2F)c3,cdk2,0
+CC(=O)N4CCN(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23)CC4,cdk2,0
+OC(=O)C(=O)\C=C(/O)c3cn(Cc1ccccc1F)c(=O)n(Cc2ccccc2F)c3=O,cdk2,0
+Oc3ccc(\C=C2/CCC\C(=C/c1ccc(O)c(O)c1)C2=O)cc3O,cdk2,0
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+Oc3cc(O)c2c(=O)c(O)c(c1cc(O)c(O)c(O)c1)oc2c3,cdk2,0
+OC(=O)c3ccc2ccc(C(=O)Nc1ccc(O)c(O)c1)nc2c3O,cdk2,0
+Oc2ccc(/C=C/C(=O)\C=C\c1ccc(O)c(O)c1)cc2O,cdk2,0
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+Oc3ccc(c2oc1cc(O)c(O)c(O)c1c(=O)c2O)cc3O,cdk2,0
+COc3c1cccnc1c(O)c4c(=O)n(Cc2ccc(F)cc2)c(=C)c34,cdk2,0
+Oc3ccc(\C=C2/COC\C(=C/c1ccc(O)c(O)c1)C2=O)cc3O,cdk2,0
+Oc3nc(Cc1ccccc1)nc(C(=O)NCc2ccc(F)cc2)c3O,cdk2,0
+OC(=O)C(=O)\C=C(/O)c3cccc(OCc1ccccc1COc2cccc(C(/O)=C/C(=O)C(O)=O)c2)c3,cdk2,0
+Oc3c1cccnc1c(O)c4c(=O)n(Cc2ccc(F)cc2)c(=O)c34,cdk2,0
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+Oc2cc(\C=C\S(=O)(=O)CS(=O)(=O)/C=C/c1cc(O)c(O)c(O)c1)cc(O)c2O,cdk2,0
+OC(=O)C(CNC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2,cdk2,0
+OC(=O)c3ccc2ccc(/C=C/c1ccc(O)c(C(O)=O)c1)nc2c3O,cdk2,0
+OC(=O)C(=O)\C=C(/O)c3ccc2n(Cc1ccc(F)cc1)cc(C(/O)=C/C(=O)C(O)=O)c(=O)c2c3,cdk2,0
+CN(C(=O)C(N)=O)c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23,cdk2,0
+COc3c2CN(Cc1ccc(F)cc1)C(=O)c2c(O)c4ncc(F)cc34,cdk2,0
+COc3c1cccnc1c(O)c4c(=O)n(Cc2ccc(F)cc2)c(=O)c34,cdk2,0
+OC(=O)C(=O)\C=C(/O)c3cccc(OCc2cccc(COc1cccc(C(/O)=C/C(=O)C(O)=O)c1)c2)c3,cdk2,0
+CN(C)S(=O)(=O)Oc4c2c(C(=O)N(Cc1ccc(F)cc1)C23CC3)c(O)c5ncccc45,cdk2,0
+COc4cccc5c(=O)c3c(O)c2C[C@@](O)(C(=O)CO)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c2c(O)c3c(=O)c45,cdk2,0
+OC(=O)C(=O)\C=C(/O)c3cn(Cc1ccccc1)c(=O)n(Cc2ccccc2)c3=O,cdk2,0
+COc6ccc5c(O)c(C(C1CC1)c4cccc(NS(=O)(=O)c2cccc3cccnc23)c4)c(=O)oc5c6,cdk2,0
+CCCC(c3cccc(NS(=O)(=O)c1cccc2cccnc12)c3)c5c(O)c4CCCCCCc4oc5=O,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c4cccc5ccccc45)c6,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(CS(=O)(=O)c4ccccn4)c5,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4ccccn4)c5,cdk2,0
+CC(C)CN(CC(O)C2CCCCCCCCOc1c(O)cccc1C(=O)N2)S(=O)(=O)c4ccc3OCOc3c4,cdk2,0
+O[C@@H]2Cc1ccccc1C2C6=C(O)[C@@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)N=C6,cdk2,0
+Cc5ccc(S(=O)(=O)Cc4cccc(C(C1CC1)c3c(O)c2CCCCCCc2oc3=O)c4)cc5,cdk2,0
+COC(=O)c5cccc(S(=O)(=O)Nc4cccc(C(C1CC1)c3c(O)c2CCCCCCc2oc3=O)c4)c5,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4cccs4)c5,cdk2,0
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+Cn1ccnc1S(=O)(=O)Cc5cccc(C(C2CC2)c4c(O)c3CCCCCCc3oc4=O)c5,cdk2,0
+CCC(Cc1ccccc1)c6cc(O)c(C(C2CC2)c5cccc(NS(=O)(=O)c3cccc4cccnc34)c5)c(=O)o6,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4cnccn4)c5,cdk2,0
+CC(C)(C)c4c(SC3=C(O)OC(CCc1ccccc1)(c2ccccc2)CC3=O)sc5ccccc45,cdk2,0
+Cn1ccnc1S(=O)(=O)Nc5cccc(C(C2CC2)c4c(O)c3CCCCCCc3oc4=O)c5,cdk2,0
+CC(C)(C)c4c(SC3=C(O)OC(CCc1ccccc1)(c2ccccc2)CC3=O)oc5ccccc45,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c5ccc4ccccc4c5)c6,cdk2,0
+CC(C)c1ccccc1Sc4c(O)cc(c3cccc(c2ccccc2)c3)oc4=O,cdk2,0
+CC(C)c1ccccc1SC4=C(O)OC(CCCC(=O)NCc2ccccc2)(c3ccccc3)CC4=O,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c6cccc(NS(=O)(=O)c5ccc4ccccc4n5)c6,cdk2,0
+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(NS(=O)(=O)c4cscn4)c5,cdk2,0
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c7cccc(NS(=O)(=O)c5cccc6cccnc56)c7,cdk2,0
+O[C@H]2Cc1ccccc1C2NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc3ccccc3)C(=O)NC4[C@@H](O)Cc5ccccc45,cdk2,0
+Cc1c(O)cccc1C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3C)Cc4ccccc4,cdk2,0
+O[C@@H]5[C@@H](O)[C@@H](Cc1ccccc1)N(C2CCCC2)C(=O)N(Cc4ccc3ccccc3c4)[C@@H]5Cc6ccccc6,cdk2,0
+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(NS(=O)(=O)c2cccnc2)cc3C(C)(C)C)=C(O)O4,cdk2,0
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+CC(C)C4(CCc1ccccc1)CC(=O)C(Sc3cc(C)c(OS(=O)(=O)c2ccccn2)cc3C(C)(C)C)=C(O)O4,cdk2,0
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+Oc2oc1CCCCCCc1c(=O)c2C(C3CC3)c5cccc(S(=O)(=O)Nc4ccccc4)c5,cdk2,0
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+CC(C)C4(CCc2nc1ccccc1s2)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O4,cdk2,0
+O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@H](Cc4ccccc4)NC(=O)O[C@@H]5CCCOC5,cdk2,0
+Oc3oc(C(CC1CC1)CC2CC2)cc(=O)c3C(C4CC4)c6cccc(CS(=O)(=O)c5ccccn5)c6,cdk2,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,comt,0
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+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,comt,0
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+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,comt,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,comt,0
+Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,comt,0
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+Cc4cc(C1=NC(C)(C)CN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,comt,0
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+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,comt,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,comt,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,comt,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,comt,0
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+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,comt,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,comt,0
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+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,comt,0
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+Nc5ncnc6n(C2CC(N1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,comt,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,comt,0
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+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,comt,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,comt,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,comt,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,comt,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,comt,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,comt,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,comt,0
+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,comt,0
+c1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,comt,0
+c1ccc(cc1)c2cc(cc(c2O)c3ccccc3)NC(=O)C4CC(=O)N(C4)C5CCCCCC5,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C(=O)O,comt,0
+Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,comt,0
+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,comt,0
+c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,comt,0
+c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)CN3CCN(CC3)C,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,comt,0
+Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,comt,0
+c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N(=O)=O,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,comt,0
+CCCCCCc1ccc(c(c1)OC)Oc2ncccn2,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,comt,0
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,comt,0
+CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,comt,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,comt,0
+CC(C)C[C@@H]5N(C(=O)Cc2ccc1ncccc1c2)[C@H](C)CCN([C@@H](Cc4ccc3ccccc3c4)C(N)=O)C5=O,comt,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,cp2c9,0
+CC(C)NC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,cp2c9,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,cp2c9,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,cp2c9,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,cp2c9,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,cp2c9,0
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+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,cp2c9,0
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+CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,cp2c9,0
+CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4,cp2c9,0
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+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,cp2c9,0
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+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,cp2c9,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,cp2c9,0
+C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,cp2c9,0
+CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,cp2c9,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,cp2c9,0
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+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,cp2c9,0
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+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,cp2c9,0
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+O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,cp2c9,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccc(S(C)(=O)=O)cc2)c3)n4,cp2c9,0
+CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,cp2c9,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCS4(=O)=O)cc5,cp2c9,0
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+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,cp2c9,0
+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,cp2c9,0
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+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCC2)cc3)s4,cp2c9,0
+CCn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,cp2c9,0
+CC(C)Oc3cc(O[C@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,cp2c9,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,cp2c9,0
+CC(C)Oc3cc(OCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,cp2c9,0
+CC(C)c4csc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)n4,cp2c9,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1S(C)(=O)=O)cc23)n4,cp2c9,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCOCC1)cc(C(=O)Nc2nccs2)c3)cc4,cp2c9,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,cp2c9,0
+Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,cp2c9,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,cp2c9,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,cp2c9,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,cp2c9,0
+CC(=O)Nc3cccc(N(CC1CCCC1)C(=O)Nc2ncc(Cl)s2)c3,cp2c9,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnccn2)c3c4,cp2c9,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,cp2c9,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,cp2c9,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,cp2c9,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,cp2c9,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,cp2c9,0
+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,cp2c9,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,cp2c9,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,cp2c9,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,cp2c9,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,cp2c9,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,cp2c9,0
+COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,cp2c9,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,cp2c9,0
+CN5CCN(c4ccc(C(=O)Nc3n[nH]c2CCN(S(=O)(=O)c1cc(F)cc(F)c1)Cc23)cc4)CC5,cp2c9,0
+CN(C)CCc6cccc(Nc5nccc(c3c(c2cccc(NC(=O)Cc1ccccc1)c2)nc4sccn34)n5)c6,cp2c9,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,cp2c9,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,cp2c9,0
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+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,cp2c9,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,cp2c9,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,cp2c9,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,cp2c9,0
+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,cp2c9,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,cp2c9,0
+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,cp2c9,0
+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,cp2c9,0
+Cc4cc(C1=NC(C)(C)CN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,cp2c9,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3ccccc3n4cccn4)c5cc[nH]c5n6,cp2c9,0
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+Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,cp2c9,0
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+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,cp2c9,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,cp2c9,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,cp2c9,0
+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,cp2c9,0
+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,cp2c9,0
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+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,cp2c9,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,cp2c9,0
+Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,cp2c9,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,cp2c9,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,cp2c9,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,cp2c9,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,cp2c9,0
+Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,cp2c9,0
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+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,csf1r,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,csf1r,0
+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,csf1r,0
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+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,csf1r,0
+CCCN5CCCC(c4ccc(Nc3nc(Nc1ccccc1C(N)=O)c2cc[nH]c2n3)c(F)c4)=C5,csf1r,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,csf1r,0
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+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,csf1r,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,csf1r,0
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+c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,dhi1,0
+C[C@@H]3C[C@@H]1O[C@@H]1\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O3,dhi1,0
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+CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,dhi1,0
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+COc1ccc(cc1)c2c(n[nH]c2C(=O)O)c3cc(c(cc3O)O)Cl,dhi1,0
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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,dhi1,0
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+CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC,dhi1,0
+COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl,dhi1,0
+CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,dhi1,0
+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,dhi1,0
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+CCOP(=O)(CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl)OCC,dhi1,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,dhi1,0
+COc1ccc(cc1)c2c(n[nH]c2C(=O)N)c3cc(c(cc3O)O)Cl,dhi1,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,dhi1,0
+CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,dhi1,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,dhi1,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,dhi1,0
+CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,dhi1,0
+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,dhi1,0
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+CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,dhi1,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,dhi1,0
+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,dhi1,0
+OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,dhi1,0
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+COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,dhi1,0
+CC(C)c4csc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)n4,dhi1,0
+CC(=O)Nc3cccc(N(CC1CCCC1)C(=O)Nc2ncc(Cl)s2)c3,dhi1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOC4=O)cc5,dhi1,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,dhi1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)COC4=O)cc5,dhi1,0
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+Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,dhi1,0
+CC(C)Oc3cc(OCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,dhi1,0
+CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,dhi1,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Cl)cc23)n4,dhi1,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1F)cc23)n4,dhi1,0
+CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,dhi1,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2cccc(S(C)(=O)=O)c2)c3)n4,dhi1,0
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+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,dhi1,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOCC4=O)cc5,dhi1,0
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+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,dhi1,0
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+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,dhi1,0
+Nc5ncnc6n(C2CC(N1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,dhi1,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4ccc3ncccc3c4)c5cc[nH]c5n6,dhi1,0
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+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,dhi1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,dhi1,0
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+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,dhi1,0
+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,dhi1,0
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+Cc4cc(n1ccnc1)cc5[nH]c(c3c(NCCc2ccccn2)cc[nH]c3=O)nc45,dhi1,0
+Fc6ccc(NC(=O)[C@@H]1CCCN1c5nc(Nc3cc(C2CC2)[nH]n3)c4cccn4n5)cn6,dhi1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,dhi1,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5cccc(N4CCOCC4)c5)n6)c7,dhi1,0
+CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,dhi1,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,dhi1,0
+COc2cc(N1CCOCC1)ccc2Nc5nc(Nc3cc(F)ccc3C(N)=O)c4cc[nH]c4n5,dhi1,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,dhi1,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,dhi1,0
+Cc5cc(N2CCC(N1CCOCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,dhi1,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,dhi1,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,dhi1,0
+Fc5ccc(C(=O)NCc4nc(Nc2cc(C1CC1)[nH]n2)c3cccn3n4)cn5,dhi1,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,dhi1,0
+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,dhi1,0
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+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,dhi1,0
+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,dhi1,0
+Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,dhi1,0
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+c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,dhi1,0
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+c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,dhi1,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,dhi1,0
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+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,dhi1,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N(=O)=O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C(=O)O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)CN3CCN(CC3)C,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,dhi1,0
+CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,dhi1,0
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2cnccn2,dhi1,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,dhi1,0
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(c4ccc3ncccc3c4)[C@@H](CC(C)C)C5=O,dhi1,0
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+FC(F)(F)c4c(Sc1ccccc1OCc2ccccn2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dhi1,0
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+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN6CCN(Cc5ccc4OCOc4c5)CC6,dhi1,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,drd3,0
+C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,drd3,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,drd3,0
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+CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,drd3,0
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+Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,drd3,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cn4ccnc4)cc5,drd3,0
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+CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,drd3,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,drd3,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Cl)cc23)n4,drd3,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccc(S(C)(=O)=O)cc2)c3)n4,drd3,0
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+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,drd3,0
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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,drd3,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,drd3,0
+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,drd3,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,drd3,0
+Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,drd3,0
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+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,drd3,0
+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,drd3,0
+Cc4cc(N1CC[C@H](N)C1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,drd3,0
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+Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0
+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0
+Nc5nccn6c(C2CCC(CN1CCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,drd3,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0
+CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,drd3,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,drd3,0
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+O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCCN7CCOCC7,drd3,0
+CC(C)=C3CC(CO)(COC(=O)COc2ccc(C#Cc1ccc(C)cc1)cc2)OC3=O,drd3,0
+OCCN4Cn6c1ccccc1c7c2CNC(=O)c2c5c3ccccc3n(C4)c5c67,drd3,0
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+O=C1NCc4c1c7c2ccccc2n6CS(=O)(=O)Cn5c3ccccc3c4c5c67,drd3,0
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+OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)OC2CCCC2Oc3ccc(O)cc3)cc4O,drd3,0
+CN(C)CCCn6nc(c5c(c3cn(c2cnc1ccccc1c2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,drd3,0
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+CN1C[C@@H]2C[C@H]1CN2c7ccc(c5ccnc6c(c3cccc(O)c3)c(c4ccncc4)nn56)cc7,drd3,0
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+O=c1[nH]c(=O)c5c1c8c2ccccc2n7[C@H]3COC[C@H](N3)n6c4ccccc4c5c6c78,drd3,0
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+OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)N[C@@H]2CCCNC[C@H]2NC(=O)c3ccc(O)cc3)cc4O,drd3,0
+Cn5cc(c4c(c2c1CCC(CN)CCn1c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,drd3,0
+OC(=O)c1cccc(O)c1C(=O)c3c(O)cc(C(=O)OCCCCc2ccc(O)cc2)cc3O,drd3,0
+O=c1[nH]c(=O)c4c1c7c2ccccc2n6C8COCC(n5c3ccccc3c4c5c67)S8(=O)=O,drd3,0
+O=c1[nH]c(=O)c4c1c7c2ccccc2n6COCn5c3ccccc3c4c5c67,drd3,0
+O=S3Cn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,drd3,0
+O=C1NCc4c1c7c2ccccc2n6CSCn5c3ccccc3c4c5c67,drd3,0
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+CN5CCC(Nc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4)CC5,drd3,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CCCN(C(=O)Nc5ccc4ccccc4c5)C6,drd3,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,drd3,0
+Cc6cn(c5cc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)cc(C(F)(F)F)c5)cn6,drd3,0
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+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CN(C(=O)Nc5ccc4ccccc4c5)CCN6C,drd3,0
+CN6CCN(c5ccc(Nc4ncc3cc(c1cc(O)ccc1Cl)n2C(=O)CCn2c3n4)cc5)CC6,drd3,0
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+CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,drd3,0
+CNc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4,drd3,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,drd3,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NC3CC3)ncc4c5,drd3,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCC3)ncc4c5,drd3,0
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+N[C@@H](CCC(=O)Nc2ccc(Oc1ccccc1)cc2)Cn4c(=O)c3ccccc3c4=O,drd3,0
+OC(=O)c5ccc(CN4CCC(CNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,drd3,0
+O=C1CCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
+O=C1OCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(OCc2ccccc2)cc3)C4)cc5,drd3,0
+O=C1CCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
+OC(=O)c4ccc(CN3CCC(C(=O)Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,drd3,0
+O=C1CCCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
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+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Cc2ccncc2)cc3)C4)cc5,drd3,0
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+OC(=O)c4ccc(CN3CCC(Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,drd3,0
+OC(=O)CCCN1CCCC[C@@H]1COc4ccc(Cc3ccc(c2ccsc2)cc3)cc4,drd3,0
+O=C1OCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
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+CN(Cc1ccc(C(O)=O)cc1)C4CCCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,drd3,0
+CN(Cc1ccc(C(O)=O)cc1)C5CCC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)CC5,drd3,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCCN(Cc3ccc(C(O)=O)cc3)CC4,drd3,0
+O=C1CCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
+O=C1OCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,drd3,0
+OC4CCN(CCOc3ccc(Oc2nc1ccccc1o2)cc3)CC4,drd3,0
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+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCN(Cc3ccc(C(O)=O)cc3)C4,drd3,0
+CN(C[C@H]1CCCN1Cc2ccc(C(O)=O)cc2)CC(=O)Nc4ccc(Oc3ccccc3)cc4,drd3,0
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+OCC(=O)NC4CCN(Cc3ccc(Oc2nc1ccccc1s2)cc3)CC4,drd3,0
+CN(CCCNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)Cc4ccc(C(O)=O)cc4,drd3,0
+N[C@@H](Cc2ccc(OCc1ccccc1)cc2)[C@H](O)C(=O)OCc3ccccc3,drd3,0
+ONC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O,drd3,0
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+Nc4nn(c3cccc(c2ccc1nc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,drd3,0
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+O=C4NCCc5[nH]c(c3ccnc(c2ccc1ccccc1c2)c3)cc45,drd3,0
+O=C2NCC1(CCC1)n6c2cc7ccc(C(=O)Nc5nc(C(=O)NC4CCN(Cc3ccccc3)CC4)cs5)cc67,drd3,0
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+Nc5nccc(Nc4ccc3[nH]nc(c2ccc1ccccc1c2)c3c4)n5,drd3,0
+CC4CNC(=O)c5cc3ccc(C(=O)Nc2nc(C(=O)NC1CCCCC1)cs2)cc3n45,drd3,0
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+O=C(NCCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,drd3,0
+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,drd3,0
+O=C4NCCc5[nH]c(c3ccnc(c2cc1ccccc1s2)c3)cc45,drd3,0
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+CC4CNC(=O)c5[nH]c3ccc(C(=O)Nc2nc(C(=O)NC1CCN(C)CC1)cs2)cc3c45,drd3,0
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+O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,drd3,0
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+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)I,dyr,0
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+C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,dyr,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,dyr,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,dyr,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cccnn2)c3c4,dyr,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2ccccn2)c3c4,dyr,0
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+CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,dyr,0
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+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1CO)cc23)n4,dyr,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Cl)cc23)n4,dyr,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)COC4=O)cc5,dyr,0
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+Cn1cnnc1Sc3ccc(N)c(C(=O)Nc2ccccn2)c3,dyr,0
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+CC(C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,dyr,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,dyr,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,dyr,0
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+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,dyr,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,dyr,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,dyr,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,dyr,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,dyr,0
+CCCCCCc1ccc(c(c1)O)Oc2cnccn2,dyr,0
+CNC(=O)[C@H](Cc2ccc1ccccc1c2)N5CCC(=O)N(Cc4cnc3ccccc3c4)[C@@H](CC(C)C)C5=O,dyr,0
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+FC(F)(F)c4c(Sc1ccccc1OC2CCCCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
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+CC(C)c1ccccc1Sc5ccc(c4cc(N3CCC(c2nn[nH]n2)CC3)ncn4)cc5C(F)(F)F,dyr,0
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+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](Oc2ccc(c1ccc(Br)cc1)cc2)CN3C4=O)c5,dyr,0
+CC(C)C[C@@H]5N(C(=O)Cc2cnc1ccccc1c2)[C@H](C)CCN([C@@H](Cc4ccc3ccccc3c4)C(N)=O)C5=O,dyr,0
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+FC(F)(F)c4c(Sc1ccccc1OC2CCNCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
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+FC(F)(F)c4c(Sc1ccccc1OCc2ccncc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
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+FC(F)(F)c4c(Sc1ccccc1OC2CCOCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
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+FC(F)(F)c4c(Sc2cccc(OC1CCCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
+CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5,dyr,0
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+OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c5c(Cl)cc4CN(C(=O)c3ccc(Cl)cc3)CCc4c5Cl,dyr,0
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+FC(F)(F)c4c(Sc2cccc(OCc1cccnc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,dyr,0
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+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]23CNCC3c4ccc(C#N)cc4,dyr,0
+CC[C@H](C)C(=O)O[C@H]4C[C@@H](C)C=C5C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc2ccc1OCOc1c2)C(=O)O3)[C@@H]45,dyr,0
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+CC(C)C[C@@H]4N(C(=O)Cc1ccccc1)[C@H](C)CCN([C@@H](Cc3ccc2ccccc2c3)C(N)=O)C4=O,dyr,0
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+Fc1cccc(F)c1Cn4c(=O)[nH]c5cnc(n2cnc3ccc(C#N)cc23)nc45,dyr,0
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+COc5ccc(c4cc(N[C@@H](C)c1ccccc1)nc(n2cnc3ccncc23)n4)cc5OC,dyr,0
+C[C@H](Nc4cc(c1cnn(C)c1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0
+C5CN(c4ccc(Nc3nccc(c2ccc1[nH]ccc1c2)n3)cc4)CCO5,dyr,0
+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0
+Nc2nn1cccnc1c2c5cc(N[C@@H]3CCc4ccccc34)ncn5,dyr,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6ccccc6,dyr,0
+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,dyr,0
+O=C(N1CCCC1)c5ccc(Nc4nccc(c3cc2ccccc2s3)n4)cc5,dyr,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCOCC3)cc45)c6ccccc6,dyr,0
+Oc5ccc(c2nc1ccccc1c4ncnc3[nH]cc2c34)c(Cl)c5,dyr,0
+CC(C)(C)c4nc3c1ccc(F)cc1c2c(=O)[nH]ccc2c3[nH]4,dyr,0
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+CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,dyr,0
+C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,dyr,0
+C[C@H](Nc4cc(N1CCN(C)CC1)nc(n2cnc3ccncc23)n4)c5ccccc5,dyr,0
+Clc1ccc4c(c1)c2ccccc2c5[nH]c(c3c(C#N)cccc3C#N)nc45,dyr,0
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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCC(O)CC1)c2)n3)cc4,dyr,0
+C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,dyr,0
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+COc5cc4nccc(Oc3ccc2N(C(=O)Nc1ccc(Cl)cc1)CCOc2c3)c4cc5C(N)=O,dyr,0
+O=C(N5CCN(c4cnc3ccn(S(=O)(=O)c1cccc2nonc12)c3c4)CC5)c6cccnc6,dyr,0
+O=S(=O)(c1cccc2nonc12)n5ccc6ncc(c4cnn(C3CCNCC3)c4)cc56,dyr,0
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+Oc4ccc(Cc2nnc3ncc(c1ccccc1)nn23)cc4,dyr,0
+Oc3ccc(C[C@@]2(O)COc1c(O)c(O)ccc1C2=O)cc3O,dyr,0
+Cc4csc(c3ccc2nnc(Cc1ccc(O)cc1)n2n3)c4,dyr,0
+C[C@H](Oc3cc(c2cnn(C1CCNCC1)c2)cnc3N)c4c(Cl)ccc(F)c4Cl,dyr,0
+C[C@H](Oc3ccc2ncc(C1CC1C(N)=O)cc2c3)c4c(Cl)ccc(F)c4Cl,dyr,0
+C6CC(n5cc(c4cnc3ccn(Cc1cccc2nonc12)c3c4)cn5)CCN6,dyr,0
+Cn1ncnc1c5cc4nccc(Oc3ccc(NC(=S)NC(=O)Cc2ccccc2)cc3F)c4s5,dyr,0
+CC(=O)N5CCN(c4cnc3ccn(S(=O)(=O)c1cccc2nonc12)c3c4)CC5,dyr,0
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+c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,dyr,0
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+C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,dyr,0
+c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N,dyr,0
+c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,dyr,0
+CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,dyr,0
+CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,dyr,0
+Cc3cnc(Nc2cccc1CCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,dyr,0
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+O=S(=O)(c1cccc2nonc12)n5ccc6ncc(c4cnn(C3CCNCC3)c4)cc56,fpps,0
+C[C@@H](N)C(=O)N4CCN(C(=O)c3cc(Sc2cnc(Nc1cccc(Br)n1)s2)ccc3C)CC4,fpps,0
+CC(C)n6cnc(c5cc4nccc(Oc3ccc(NC(=O)C2CN(c1ccccc1)C(=O)C2)cc3F)c4s5)c6,fpps,0
+OC5CCN(CC(=O)c3c[nH]c4nccc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C5,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,fpps,0
+C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,fpps,0
+Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,fpps,0
+c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccccc4,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,fpps,0
+c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)F)Nc4ccccc4,fpps,0
+c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,fpps,0
+Cc3cnc(Nc2cccc1CCCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)F)F,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cccc(c4)F,fpps,0
+Cc3cnc(Nc2cccc1CCCc12)nc3c5c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c5,fpps,0
+Cc1cccc(c1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cnc(n3)Nc4ccccc4)C,fpps,0
+Cc2cnc(Nc1ccccc1)nc2c4c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c4,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4F,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,fpps,0
+Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc(c(c4)F)F,fpps,0
+c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,fpps,0
+CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)C(F)(F)F,fpps,0
+Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,fpps,0
+CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)F,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cc(cc(c4)Cl)Cl,fpps,0
+CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,fpps,0
+CC(=O)N1CCC(CC1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)N)CC3,fpps,0
+c1ccc(c(c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl)F,fpps,0
+c1ccc(cc1)CONC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,fpps,0
+Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4Cl,fpps,0
+c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,fpps,0
+CN(C)C(=O)Oc3cc2oc(=O)c(Cc1ccccc1)c(C)c2cc3Cl,fpps,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4OC)OC,fpps,0
+C[C@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,fpps,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCCc4cccnc4,fpps,0
+c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N,fpps,0
+Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34,fpps,0
+CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)N,fpps,0
+O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cc(c3ccccc3)ccc45,fpps,0
+CN6CCN(c5ncn(c4ccc(Nc3nccc(c2cc(F)cc(N1CCOCC1)c2)n3)cc4)n5)CC6,fpps,0
+Cn5nnc(c4ccc(Nc3nccc(c2cc(C#N)cc(N1CCOCC1)c2)n3)cc4)n5,fpps,0
+Fc6cc(N1CCOCC1)cc(c5ccnc(Nc4ccc(n3cnc(N2CCOCC2)n3)cc4)n5)c6,fpps,0
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NCCCN2CCOCC2)c3)[nH]nc4c5,fpps,0
+N#Cc6cc(N1CCOCC1)cc(c5ccnc(Nc4ccc(n3cnc(c2ccccn2)n3)cc4)n5)c6,fpps,0
+Cc5ncn(c4ccc(Nc3nccc(c2cc(C#N)cc(N1CCOCC1)c2)n3)cc4)n5,fpps,0
+CS(=O)(=O)Nc3ccc(c2ccnc(Nc1ccc(S(N)(=O)=O)cc1)n2)cc3,fpps,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1ccc(C(F)(F)F)cc1F)c2)c3c4)cc5,fpps,0
+Cc4ccc3c(=N\O)\c(=O)n(Cc2cc(F)cc1COCOc12)c3c4,fpps,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc5nc(Nc3cccc(F)c3C(N)=O)c4cc[nH]c4n5,fpps,0
+C5CN(c4cccc(c3ccnc(Nc2ccc(n1ccnn1)cc2)n3)c4)CCO5,fpps,0
+C6CN(c5cccc(c4ccnc(Nc3ccc(n2cnc(c1cccnc1)n2)cc3)n4)c5)CCO6,fpps,0
+CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ncc(N(=O)=O)s1)c2c3)cc4,fpps,0
+CC(=O)N1CCCCC1C(=O)Nc4cc(c3ccnc(Nc2ccccc2)c3)ccn4,fpps,0
+CC5CCN(C(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)CC4)CC5,fpps,0
+CC(=O)N4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)CC4,fpps,0
+Clc1ccccc1Nc5ccc4c(c3cccc(C(=O)NC2CCNCC2)c3)[nH]nc4c5,fpps,0
+O=C(Nc4ccc3[nH]nc(c2cc1ccccc1s2)c3c4)C5CCOC5,fpps,0
+CCNC(=O)N5CCC(Nc4nccc(c2c(c1ccccc1)[nH]c3ccccc23)n4)CC5,fpps,0
+CS(=O)(=O)c3ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c1ccccc1)n2)cc3,fpps,0
+Fc4ccc(Nc3cc(c2ccnc(NC(=O)C1CCOCC1)c2)ccn3)cc4,fpps,0
+NC(=O)N(c2ccc(C(N)=O)c(c1ccc(F)cc1F)n2)c3c(F)cccc3F,fpps,0
+NC(=O)c4cccc(c2[nH]nc3cc(Nc1ccccc1Cl)ccc23)c4,fpps,0
+OC4CCC(c1n[nH]cc1c3ccnc(NC2CCCC2)n3)CC4,fpps,0
+Cc4cnc(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)cn4,fpps,0
+O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4ccco4,fpps,0
+COC4CCC(C(=O)Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)CC4,fpps,0
+OC4CCC(Nc3nccc(c1c[nH]nc1C2CCCOC2)n3)CC4,fpps,0
+OCC(=O)N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5,fpps,0
+C[C@H](Nc4nccc(c2cc(C1CCN(C(=O)C(C)=O)CC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,fpps,0
+CNC(=O)CN4CCC(Nc3nccc(c1cnc2ccccn12)n3)CC4,fpps,0
+CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ccc(Cl)cn1)c2c3)cc4,fpps,0
+CCCn3c(C1CCN(C)CC1)nc(c2ccc(Cl)c(Cl)c2)c3c5ccnc(NC4CC4)n5,fpps,0
+Fc1ccc(Br)cc1c5nc(Nc2ccncc2C(=O)NCCCN3CCCC3=O)c4nccnc4n5,fpps,0
+Fc4ccc(Nc3cc(c2ccnc(Nc1ccc(F)cc1)c2)ccn3)cc4,fpps,0
+OCC(=O)N5CCN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)C[C@@H]5Cc6ccccc6,fpps,0
+O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4cccnc4,fpps,0
+CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ncccn1)c2c3)cc4,fpps,0
+CNC(=O)CN4CCC[C@@H](Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,fpps,0
+CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,fpps,0
+CCCNc4nccc(c3c(c1ccc(F)cc1)nc2CC[C@@H](CO)n23)n4,fpps,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(n1ccnn1)cc2)n3)cc4,fpps,0
+CCOc2nc(C(=O)NCc1ccccc1S(N)(=O)=O)cc(N)c2C#N,fpps,0
+CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,fpps,0
+N(c2ccc(n1cncn1)cc2)c4nccc(c3ccccc3)n4,fpps,0
+Clc4cccc(c1cn[nH]c1c3c[nH]c(C(=O)NCc2ccccc2)c3)c4,fpps,0
+CNC(=O)CN4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)CC4,fpps,0
+N#C/C(c3ccnc(NCCn1ccc2ccccc12)n3)=c5/[nH]c4ccccc4s5,fpps,0
+COc4ccc(CCNc3nccc(C(\C#N)=c2/[nH]c1ccccc1s2)n3)cc4,fpps,0
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)o4)CCNCC5,fpps,0
+O/N=c4\c(=O)n(Cc2cc(F)cc1COCOc12)c5cccc(CCc3ccccc3)c45,fpps,0
+Nc5nc4ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)cc4n5S(=O)(=O)C6CCCC6,fpps,0
+COc2ccc(C(=O)NC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,fpps,0
+COc2ccc(CCCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,fpps,0
+Cc3ccc(NC(=O)c1nc(C(F)(F)F)[nH]c1c2ccc(F)c(F)c2)cc3Nc5ccc4ncn(C)c(=O)c4c5,fpps,0
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,fpps,0
+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,fpps,0
+Nc4nc(N)c(F)c(c3cc(c1ccncc1)c(c2ccc(F)cc2)[nH]3)c4F,fpps,0
+CSc5nc(c1ccc(F)cc1)c(c4ccnc(NC2CCCc3ccccc23)c4)[nH]5,fpps,0
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(c1ccncc1)nc2c3ccccc3)cc45,fpps,0
+COc2ccc(C#CCN1CCN(C)CC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ncc45,fpps,0
+CC(C)Cn4c(N)nc5ccc(c2[nH]c(c1c(F)cccc1F)nc2c3ccccc3)nc45,fpps,0
+OCCSc4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCC(O)CC2)c3)[nH]4,fpps,0
+Nc4nc(F)c(F)c(c3nc(c1ccc(F)cc1)c(c2ccncc2)[nH]3)c4F,fpps,0
+OC4CCC(Nc3cc(c1[nH]c(=O)[nH]c1c2ccc(F)cc2)ccn3)CC4,fpps,0
+C[C@H](Nc4nccc(c2[nH]c(Cc1cccc(C(N)=O)c1)nc2c3ccc(F)cc3)n4)c5ccccc5,fpps,0
+Nc4nccc(c2[nH]c(C1CCNCC1)nc2c3cccc(C(F)(F)F)c3)n4,fpps,0
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)c4c5C,fpps,0
+CN5CCC(O)(c4cn(c2ccnc(NC1CCCC1)n2)c(c3cccc(C(F)(F)F)c3)n4)CC5,fpps,0
+OC5(c4nc(c1ccc(F)cc1)c(c3ccnc(NC2CCCCC2)c3)s4)CCNCC5,fpps,0
+CC(C)S(=O)(=O)n4c(N)nc5ccc(c2[nH]c(C1CCNCC1)nc2c3ccccc3)cc45,fpps,0
+COc5ccc(CNc4nccc(c2[nH]c(c1ccccc1)nc2c3ccccc3)n4)cc5,fpps,0
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(n1ccnc1)c2)ccc3C)c4c5C,fpps,0
+Nc5nc(N)c(F)c(c4nc(c1ccncc1)c(c3cc2ccccc2o3)[nH]4)c5F,fpps,0
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C,fpps,0
+COc4ccc(/C=C/C(=O)Nc3cc(c1[nH]c(SC)nc1c2ccc(F)cc2)ccn3)c(OC)c4,fpps,0
+CCCNC(=O)C5(C)COC(c4nc(c1ccc(F)cc1)c(c3ccnc(NCc2ccco2)n3)[nH]4)OC5,fpps,0
+COc1ccc(C#CC(C)(C)O)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)cnc34,fpps,0
+CSc4nc(c1ccc(F)cc1)c(c3ccnc(Oc2ccc(C)cc2)c3)[nH]4,fpps,0
+Fc4ccc(c3c(c2ccnc(Oc1ccccc1)n2)n(CC=O)oc3=O)cc4,fpps,0
+COc1ccc(C#CC(C)(C)N)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ccc34,fpps,0
+Fc5ccc(c2nc(C1CCNCC1)cn2c4ccnc(NC3CCCCC3)n4)cc5,fpps,0
+Cc1ccc(C(N)=O)cc1Nc5nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]4CCNC4)n5,fpps,0
+CC(C)S(=O)(=O)n3c(N)nc4ccc(c1[nH]cnc1c2ccccc2)cc34,fpps,0
+COc2ccc(C(=O)NC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,fpps,0
+COc1ccccc1c4nnc5ccc(c2ocnc2c3ccc(F)cc3)cn45,fpps,0
+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,fpps,0
+Fc4ccc(c2[nH]c(c1c(F)c(F)nc(F)c1F)nc2c3ccncc3)cc4,fpps,0
+Cc2ccc(C(=O)Nc1ccon1)cc2Nc4ncnc5n(c3ccccc3)ncc45,fpps,0
+CC(C)(C)Cn3cnc4ccc(c1[nH]c(C(C)(C)C)nc1c2ccc(F)cc2F)nc34,fpps,0
+CC(C)c3nnc4ccc(c1c[nH]nc1c2cc(F)ccc2F)cn34,fpps,0
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3ccc2ccccc2c3)n4,fpps,0
+COc2ccc(CNC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,fpps,0
+COc1ccc(C#CCN(C)C)cc1c3[nH]nc4nc(Nc2ccc(F)cc2F)ncc34,fpps,0
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NC3CC3)n4)[nH]5)OC6,fpps,0
+COc4cccc(CNC(=O)c3cc(c2nnn(Cc1ccc(C(O)=O)cc1)n2)cc(C)n3)c4,fpps,0
+ONC(=O)CN(Cc1ccc(N(=O)=O)cc1)S(=O)(=O)c3cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c3,fpps,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COCCc4ccc(c3ccc(Cl)cc3)cc4,fpps,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)CSc4ccc(c3ccc(Cl)cc3)cc4,fpps,0
+CC(CS(=O)(=O)c2ccc(Oc1ccccc1)cc2)(NCc4ccc3ccccc3c4)C(=O)NO,fpps,0
+COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,fpps,0
+COc4cccc(CNC(=O)c3cc(c2nnn(CC1CCC(C(O)=O)CC1)n2)cc(C)n3)c4,fpps,0
+ONC(=O)C(CCn2nnc1ccccc1c2=O)COc4ccc(c3ccc(Cl)cc3)cc4,fpps,0
+CCOc4ccc(c3ccc(S(=O)(=O)N[C@H](C2CCN(C(=O)C1CCCCC1)CC2)C(O)=O)s3)cc4,fpps,0
+CCOc4ccc(c3ccc(S(=O)(=O)N[C@H](C2CCN(C(=O)C1CCOCC1)CC2)C(O)=O)s3)cc4,fpps,0
+ONC(=O)C4(NS(=O)(=O)c3ccc(Oc1cccc2ccccc12)cc3)CCOCC4,fpps,0
+ONC(=O)[C@H]2C\C(=N\Oc1ccccc1)CN2S(=O)(=O)c4ccc(Oc3ccncc3)cc4,fpps,0
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+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2nccs2)cc3)cc4)C5)cc6,hivint,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3nc2ccccc2s3)cc4)C5)cc6,hivint,0
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+OC(=O)c5ccc(CN4CCC(CNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,hivint,0
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+C[C@H](Nc3nc(Nc1ncc(C)s1)cc(N2CCN(C)CC2)n3)c4ccc(F)cn4,hivrt,0
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+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCN3CCOCC3)cc45)c6ccccc6,hivrt,0
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+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,hivrt,0
+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4ccccc4,hivrt,0
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+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,hmdh,0
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+OC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c5ccc(c4ccc(NC(=O)c3cc2ccccc2o3)cc4)cc5,hmdh,0
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+ONC(=O)C(CCN2C(=O)c1ccccc1S2(=O)=O)COc4ccc(c3ccccc3)cc4,hmdh,0
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+C[C@@H]1Cc2c(c(cc3c2oc(n3)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C,hs90a,1
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+N[C@@H](Cc1ccccc1)C(=O)Nc2ccccc2c3ccc(NC(=O)CCCCCCC(=O)NO)cc3,hs90a,0
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+CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,hs90a,0
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3ccccc3c4ccc(NC(=O)CCCCCCC(=O)NO)cc4,hs90a,0
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+ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,hs90a,0
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+ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,hs90a,0
+ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,hs90a,0
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+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,hxk4,1
+Cc3csc(NC(=O)c2cc(Sc1nccn1C)ccc2N)n3,hxk4,1
+CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1
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+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CCC(=O)N(C)C)cc4,hxk4,1
+COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,hxk4,1
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+CCN(Cc3cc2[nH]c(c1ccccn1)nc2cc3Oc4ccc(S(=O)(=O)CC)cc4)C(C)=O,hxk4,1
+Cc4csc(NC(=O)c2cc(Sc1nncn1C)ccc2Sc3ccc(F)cc3)n4,hxk4,1
+CCSc2ccc(N)c(C(=O)Nc1nc(C)cs1)c2,hxk4,1
+C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,hxk4,0
+Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,hxk4,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,hxk4,0
+Nc2ccc(c1nccs1)cc2NC(=O)c3ccccc3,hxk4,0
+Nc2ccc(c1cccs1)cc2NC(=O)c3cccnc3,hxk4,0
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+ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,hxk4,0
+ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,hxk4,0
+ONC(=O)\C=C\c3ccc(CNCCCCc1c[nH]c2ccccc12)cc3,hxk4,0
+CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,hxk4,0
+ONC(=O)CCCCCCNC(=O)c3cc2cc(OCc1ccccc1)ccc2[nH]3,hxk4,0
+ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,hxk4,0
+ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,hxk4,0
+CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,hxk4,0
+O=C(CCCCCCc3nnc(c2ccc(c1ccccc1)cc2)o3)c4ncco4,hxk4,0
+O=C(CCCCC/C=C/c2ccc(c1ccccc1)cc2)c3ncco3,hxk4,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,hxk4,0
+O=C(CCCCCC(=O)c1ncco1)Nc3cccc(c2ccccc2)c3,hxk4,0
+ONC(=O)\C=C\c2ccc(CNC(=O)c1cccnc1)cc2,hxk4,0
+ONC(=O)c3cc(CCCCC(=O)Nc2cnc1ccccc1c2)on3,hxk4,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(C1CCCCC1)nn2)c3,hxk4,0
+ONC(=O)\C=C\c2ccc(CNC(=O)c1ccccn1)cc2,hxk4,0
+CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,hxk4,0
+ONC(=O)CCCCCCc3nc(c2ccc(c1ccccc1)cc2)cs3,hxk4,0
+ONC(=O)c2ccc(CNC(=O)CCCc1ccccc1)cc2,hxk4,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,hxk4,0
+ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,hxk4,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,hxk4,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,hxk4,0
+ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,hxk4,0
+ONC(=O)\C=C\c2ccc(CNCCCc1ccccc1)cc2,hxk4,0
+ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,hxk4,0
+O=C(CCCCCCC(=O)c1ncco1)Nc3cccc(c2ccccc2)c3,hxk4,0
+ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,hxk4,0
+ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,hxk4,0
+CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,hxk4,0
+ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,hxk4,0
+COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,hxk4,0
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+CCNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,ital,0
+CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ital,0
+CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ital,0
+CC(C)(C)NCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ital,0
+c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,ital,0
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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,ital,0
+Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,ital,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,ital,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCO)N,ital,0
+Cc1c(c([nH]n1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC,ital,0
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+CC(=O)c1ccc(cc1)NC(=O)c2c[nH]nc2c3cc(c(cc3O)O)Cl,ital,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,ital,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,ital,0
+CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ital,0
+C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,ital,0
+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ital,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,ital,0
+CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,ital,0
+CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3,ital,0
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+CC(C)Oc3cc(O[C@@H](C)c1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ital,0
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+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1F)cc(OCc2ccccc2F)c3)nc4,ital,0
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+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnccn2)c3c4,ital,0
+Fc1ccccc1Sc3ccc(Sc2nnc[nH]2)nc3C(=O)Nc4nccs4,ital,0
+Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,ital,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,ital,0
+CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ital,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,ital,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnc(Cl)cn2)c3c4,ital,0
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+Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,ital,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,ital,0
+OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,ital,0
+O=C(Nc1nccs1)c3nc(Sc2nnc[nH]2)ccc3Sc4ccccc4,ital,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,ital,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccc(F)cc1)cc23)n4,ital,0
+Fc4ccc(Sc2ccc(Sc1nnc[nH]1)nc2C(=O)Nc3nccs3)cc4,ital,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3C4CCCN4C(C)=O)cc5,ital,0
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+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1S(C)(=O)=O)cc23)n4,ital,0
+CC(C)COc2cc(OC(C)C)cc(C(=O)Nc1ccc(C(O)=O)cn1)c2,ital,0
+CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,ital,0
+CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,ital,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccc(S(C)(=O)=O)cc2)c3)n4,ital,0
+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2cccc(S(C)(=O)=O)c2)c3)n4,ital,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Cl)cc23)n4,ital,0
+CC(C)Oc3cc(OCCc1ccsc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ital,0
+Cc1cccc(C#N)c1Oc4ccc3ncnc(Nc2ccn(C)n2)c3c4,ital,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1F)cc23)n4,ital,0
+CC(C)Oc3cc(OCCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ital,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,ital,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cc4nnnn4C)cc5,ital,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,ital,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCS4(=O)=O)cc5,ital,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,ital,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,ital,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,ital,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,ital,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,ital,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,ital,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,ital,0
+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,ital,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,ital,0
+CN7CCN(C6CC(c4c(c1ncn2ccnc(N)c12)ccc5ccc(c3ccccc3)nc45)C6)CC7,ital,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3cccc4ncccc34)c5cc[nH]c5n6,ital,0
+CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,ital,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,ital,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,ital,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,ital,0
+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,ital,0
+Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ccnc4c5,ital,0
+Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)c(Cl)c3)ncnc4c5,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,ital,0
+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,ital,0
+O=C(Nc1ccccc1)[C@@H]2CCCN2c6nc(Nc4cc(C3CC3)[nH]n4)c5cccn5n6,ital,0
+CN5CCN(c4ccc(C(=O)Nc3n[nH]c2CCN(S(=O)(=O)c1cc(F)cc(F)c1)Cc23)cc4)CC5,ital,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,ital,0
+COc2cc1CCN(C(=O)CN(C)C)c1cc2Nc6nc(N3CCc4ccccc34)c5cc[nH]c5n6,ital,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,ital,0
+CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,ital,0
+COc3cc2CCCN(C(=O)CN1CCCCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,ital,0
+CN(CC5CC(C3=NC(c2cccc(OCc1ccccc1)c2)C4N3C=CN=C4N)C5)N6CCNCC6,ital,0
+COc3cc2CCN(C(=O)CCN1CCOCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,ital,0
+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,ital,0
+Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4cccc3CCNc34)c5cc[nH]c5n6,ital,0
+COc2ccc(N1CCN(C(C)C)CC1)cc2Nc5nc(Nc3cccc(F)c3C(N)=O)c4cc[nH]c4n5,ital,0
+Nc6nccn7c(C2CC(N1CCSCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4ccc3ncccc3c4)c5cc[nH]c5n6,ital,0
+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ital,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc5nc(Nc3cc(F)c(F)cc3C(N)=O)c4cc[nH]c4n5,ital,0
+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ital,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,ital,0
+COc3cc2CCN(C(=O)CN1CCCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,ital,0
+Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5,ital,0
+COc2cc1CCCN(C(=O)CN(C)C)c1cc2Nc6nc(N3CCc4ccccc34)c5cc[nH]c5n6,ital,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,ital,0
+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,ital,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,ital,0
+c1ccc(cc1)c2cc(cc(c2O)c3ccccc3)NC(=O)C4CC(=O)N(C4)C5CCCCCC5,ital,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,ital,0
+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,ital,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,ital,0
+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,ital,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,ital,0
+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CC5CCC4C5,ital,0
+c1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,ital,0
+c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,ital,0
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,ital,0
+Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,ital,0
+c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,ital,0
+c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3,ital,0
+Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C(=O)O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N(=O)=O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cnccn2,ital,0
+CCCCCCc1ccc(c(c1)OC)Oc2ncccn2,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)CN3CCN(CC3)C,ital,0
+CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,ital,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,ital,0
+Nc2nn1cccnc1c2c5cc(N3CCCC3c4ccc(F)cc4)ncn5,ital,0
+Oc5ccc(C2Nc1ccccc1c3ccnc4[nH]cc2c34)cc5F,ital,0
+Fc5cccc6[C@H](n3c(=O)[nH]c4cnc(n1cnc2ccc(C#N)cc12)nc34)CCOc56,ital,0
+Oc5ccc(C2Nc1ccccc1c3ncnc4[nH]cc2c34)c(F)c5,ital,0
+Oc5ccc(C2C(=O)Nc1ccccc1c3ccnc4[nH]cc2c34)cc5,ital,0
+Nc2nn1cccnc1c2c5cc(N[C@@H]3CCc4ccccc34)ncn5,ital,0
+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccncc23)n4)c5ccccc5,ital,0
+C[C@H](Nc4cc(c1ccoc1)nc(n2cnc3ccc(C#N)cc23)n4)c5ccccc5,ital,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6ccccc6,ital,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCOCC3)cc45)c6ccccc6,ital,0
+Fc1ccc4c(c1)c2c(=O)[nH]ccc2c5[nH]c(c3c(F)cccc3Cl)nc45,ital,0
+CN(C)[C@H]4CCCN(c1ccc(C(F)(F)F)cc1NC(=O)c3cc(C#Cc2cnc(N)nc2)ccc3F)C4,ital,0
+Oc5ccc(C2NC(=O)c1ccccc1c3ccnc4[nH]cc2c34)c(F)c5,ital,0
+Fc1cccc(F)c1Cn4c(=O)[nH]c5cnc(n2cnc3ccc(C#N)cc23)nc45,ital,0
+C5CN(c4ccc(Nc3nccc(c2ccc1[nH]ccc1c2)n3)cc4)CCO5,ital,0
+C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,ital,0
+Oc5ccc(c2nc1ccccc1c4ncnc3[nH]cc2c34)c(Cl)c5,ital,0
+CN6CCN(c5ccc(c4cnc3cccc(c2cc(F)c(CN1CCS(=O)(=O)CC1)c(F)c2)c3n4)cn5)CC6,ital,0
+CN6CCN(c5ccc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(C)c2)c3o4)cc5)CC6,ital,0
+C[C@H](Nc3ccnc(n1cnc2cnccc12)n3)c4ccccc4,ital,0
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+C[C@H](Nc4nccc(n2cnc3cc(c1ccncc1)ccc23)n4)[C@@H]7CN(C(=O)Nc5cccc6ccccc56)CCN7C,ital,0
+C[C@H](Nc3nccc(n1cnc2ccccc12)n3)[C@@H]6CN(C(=O)Nc4cccc5ccccc45)CCN6c7ccncc7,ital,0
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+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Cc2ccccc2)cc3)C4)cc5,ital,0
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+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Oc2ccccc2F)cc3)C4)cc5,ital,0
+O=n4ccc3ncn(CCOc2ccc(Cc1ccccc1)cc2)c3c4,ital,0
+OC(=O)c5ccc(CN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,ital,0
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+ONC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O,ital,0
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+C(Cn1cnc2ccncc12)Oc4ccc(Cc3ccccc3)cc4,ital,0
+O=n4ccc3n(CCOc2ccc(Cc1ccccc1)cc2)cnc3c4,ital,0
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+C(Cn1cnc2ncncc12)Oc4ccc(Cc3ccccc3)cc4,ital,0
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+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,ital,0
+C[C@@H](Nc3c(Nc2ccnc(Nc1ccncn1)c2)c(=O)c3=O)c4ccccc4,ital,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1F)ccc2c34)C(=O)N5,ital,0
+O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,ital,0
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+O=C(NC1CCCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,ital,0
+O=C(NCCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,ital,0
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+N[C@@H](CCC(=O)Nc2ccc(Oc1ccccc1)cc2)CSc3nnc(N)s3,kif11,0
+O=C1CCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,kif11,0
+CN(CCCN(C)Cc1ccc(C(O)=O)cc1)CC(=O)Nc3ccc(Cc2ccccc2)cc3,kif11,0
+O=C1CCCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,kif11,0
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+O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,kif11,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1F)ccc2c34)C(=O)N5,kif11,0
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+NCCn5cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c6nc(N)ncc56,kif11,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,kith,0
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+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,kith,0
+CCCCCCc1ccc(c(c1)OC)Oc2ncccn2,kith,0
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+CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1[C@@H](C=C(O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,kith,0
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+OC(=O)C5CCCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)C5,kith,0
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+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,kith,0
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+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCN(C)CC3)cc45)c6ccccc6,kith,0
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+O=C4NCCc5[nH]c(c3ccnc(c2cnc1ccccc1c2)c3)cc45,kith,0
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+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,kith,0
+CC5(C)CNC(=O)c4cc3ccc(C(=O)Nc2nc(C(=O)NC1CCCCC1)cs2)cc3n45,kith,0
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+O=C4NCCc5[nH]c(c3ccnc(c2cc1ccccc1s2)c3)cc45,kith,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1)ccc2c34)C(=O)N5,kith,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1F)ccc2c34)C(=O)N5,kith,0
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+CN7CCN(C6CC(c4c(c1ncn2ccnc(N)c12)ccc5ccc(c3ccccc3)nc45)C6)CC7,lck,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,lck,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,lck,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,lck,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,lck,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,lck,0
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+Cc4cc(N1CC[C@H](N)C1)cc5[nH]c(c3c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,lck,0
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+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,lck,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,lck,0
+CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,lck,0
+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,lck,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,lck,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,lck,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,lck,0
+Cc4cc(C1=NCCCN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,lck,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,lck,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,lck,0
+CNC5CCN(c4cc(C)c3nc(c2c(NC[C@@H](O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4)CC5,lck,0
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+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,mk01,0
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+C[C@H]5CNc3c(sc4ccc2nc(c1cnccc1C)ccc2c34)C(=O)N5,mk01,0
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+Nc6nccn7cnc(c3ccc2ccc(c1ccccc1)nc2c3C5CC(N4CC4)C5)c67,mk10,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,mk10,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,mk10,0
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+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,mk10,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,mk10,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,mk10,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,mk10,0
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+O=c1[nH]c(=O)c4c1c7c2ccccc2n6COCn5c3ccccc3c4c5c67,mk10,0
+O=C1NCc4c1c7c2ccccc2n6CS(=O)(=O)Cn5c3ccccc3c4c5c67,mk10,0
+O=c1[nH]c(=O)c4c1c7c2ccccc2n6CSCn5c3ccccc3c4c5c67,mk10,0
+CN1[C@H]4CC[C@@H]1n3c2ccccc2c8c3c6n4c5ccccc5c6c7c(=O)[nH]c(=O)c78,mk10,0
+OCC(CO)N3Cn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,mk10,0
+O=c1[nH]c(=O)c4c1c7c2ccccc2n6C8COCC(n5c3ccccc3c4c5c67)S8(=O)=O,mk10,0
+OC[C@H]1C[C@@H]4O[C@H]1n3c2ccccc2c8c3c6n4c5ccccc5c6c7c(=O)[nH]c(=O)c78,mk10,0
+O=c1[nH]c(=O)c6c1c3c(CCc2ccccc23)c5[nH]c4ccccc4c56,mk10,0
+O=c3[nH]c(=O)c2c6cn(CC[C@@H](CNCc1ccccc1)OCCn4cc(c23)c5ccccc45)c7ccccc67,mk10,0
+O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCC7CCOC7,mk10,0
+O=C1NCc4c1c7c2ccccc2n6CSCn5c3ccccc3c4c5c67,mk10,0
+O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCCN7CCCCC7,mk10,0
+CN1CCOCCOCCN(C)CCn5cc(c4c(c2cn(CC1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,mk10,0
+CCN1CCOCCN(CC)CCn5cc(c4c(c2cn(CCOCC1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,mk10,0
+O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCCN7CCOCC7,mk10,0
+O=C1NCc5c1c3c2ccccc2[nH]c3c6CCc4ccccc4c56,mk10,0
+OCCN4Cn6c1ccccc1c7c2CNC(=O)c2c5c3ccccc3n(C4)c5c67,mk10,0
+O=c4[nH]c(=O)c(c2nn(CCCN1CCOCC1)c3ccccc23)c4c7cn(c6ccc5ccccc5c6)c8ccccc78,mk10,0
+CN1CCCC1CCNC(=O)CCn6c2ccccc2c7c3CNC(=O)c3c5c4ccccc4[nH]c5c67,mk10,0
+O=c3[nH]c(=O)c2c6cn(CC[C@@H](CN1CCOCC1)OCCn4cc(c23)c5ccccc45)c7ccccc67,mk10,0
+O=c3[nH]c(=O)c2c6cn(CC[C@@H](CN1CCCC1)OCCn4cc(c23)c5ccccc45)c7ccccc67,mk10,0
+OCC1CCn5cc(c4c(c2cn(CCCO1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,mk10,0
+Oc5ccc(C(=O)NC1CNCC1OC(=O)c4cc(O)c(C(=O)c3c(O)ccc2CCCCc23)c(O)c4)cc5,mk10,0
+OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)OC2CNCC2Cc3ccc(O)cc3)cc4O,mk10,0
+Cn6cc(c5c(c3cn(C2CCN(Cc1ccccc1)CC2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,mk10,0
+Cn6cc(c5c(c3cn(C2CCN(CC1CC1)CC2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,mk10,0
+O=c4[nH]c(=O)c(c2nn(CCCN1CCCC1)c3ccccc23)c4c7cn(c6ccc5ccccc5c6)c8ccccc78,mk10,0
+Cn6cc(c5c(c3cn(C2CCN(Cc1ccccn1)CC2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,mk10,0
+OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)OC2CCCC2Cc3ccc(O)cc3)cc4O,mk10,0
+CN1CCCn5cc(c4c(c2cn(CCOCCOCC1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56,mk10,0
+O=c3[nH]c(=O)c(c1[nH]nc2ccccc12)c3c5cn(c4cccnc4)c6ccccc56,mk10,0
+CN8CCN(CCCn6nc(c5c(c3cn(c2ccc1ccccc1c2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67)CC8,mk10,0
+O=C(N4CCOC(CNc3nccc(n1cnc2ccccc12)n3)C4)c6ccc5ccccc5c6,mk10,0
+COC(=O)[C@]3(O)Cn2c1ccccc1c7c2c5n(C[C@H]3O)c4ccccc4c5c6c(=O)[nH]c(=O)c67,mk10,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc2ccc(OC1CCN(C)CC1)cc2)ccc3C)ccc4n5,mk10,0
+CN5CCC(Nc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4)CC5,mk10,0
+CNc5ncc4cc(c3cc(Nc2nc1cc(C(F)(F)F)ccc1[nH]2)ccc3C)ccc4n5,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1N2CCN(C)C2=O)ccc3C)ccc4n5,mk10,0
+NC(=O)c4c3Nc2cc(OCc1cccnc1)ccc2CCn3nc4c6ccc(Oc5ccccc5)cc6,mk10,0
+NC(=O)c4c3Nc2cc(OCCN1CCOCC1)ccc2CCn3nc4c6ccc(Oc5ccccc5)cc6,mk10,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CCCN(C(=O)Nc5ccc4ccccc4c5)C6,mk10,0
+CN3CCN(C(=O)c2ccc1ccccc1c2)CC3CNc6nccc(n4cnc5ccccc45)n6,mk10,0
+Cc3ccc(C(=O)Nc1cccc2cnccc12)cc3Nc5nc4ccccc4n5c6cc(N)ncn6,mk10,0
+COc5cc(c3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NS(=O)(=O)Nc6ccccc6,mk10,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CN(C(=O)Nc4cccc5ccccc45)CCN6Cc7ccccc7,mk10,0
+COc5cc(Cc3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NC(=O)[C@@H]6C[C@H]6c7ccccc7,mk10,0
+Cc6cn(c5cc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)cc(C(F)(F)F)c5)cn6,mk10,0
+Cc5cc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)ccn5,mk10,0
+C[C@H](Nc4nccc(n2cnc3cc(c1ccncc1)ccc23)n4)[C@@H]7CN(C(=O)Nc5cccc6ccccc56)CCN7C,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1OC2CCN(C)CC2)ccc3C)ccc4n5,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,mk10,0
+CN6CCN(C5CCC(n3nc(c2ccc(Oc1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1N2CC(C)(C)C2=O)ccc3C)ccc4n5,mk10,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,mk10,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCC3)ncc4c5,mk10,0
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1N2CCCCC2)ccc3C)ccc4n5,mk10,0
+CN6CCN(C5CCC(n3nc(c2ccc(Nc1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,mk10,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CN(C(=O)Nc5ccc4ccccc4c5)CCN6C,mk10,0
+Cc3ccc(NC(=O)c2cc(C1CC1)n[nH]2)cc3Nc5nc4ccccc4n5c6cc(N)ncn6,mk10,0
+CN6CCN(C5CCC(n3nc(c2ccc(C(=O)c1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,mk10,0
+O=C(N4CCCC(CNc3nccc(n1cnc2ccccc12)n3)C4)c6ccc5ccccc5c6,mk10,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NC3CC3)ncc4c5,mk10,0
+Cc2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2c4ccc3nc(N)ncc3c4,mk10,0
+CNS(=O)(=O)c5ccc4[nH]c(=O)\c(=C/c2[nH]c1CCCCc1c2CCCN3CCC(O)CC3)c4c5,mk10,0
+COc5cc(c3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NC(=O)Nc6ccccc6,mk10,0
+C[C@H](Nc4nccc(n2cnc3cc(c1ccnc(N)n1)ccc23)n4)[C@@H]7CN(C(=O)Nc5cccc6ccccc56)CCN7C,mk10,0
+CNc4ncc3cc(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,mk10,0
+CNc6nccc(c1cccnc1Oc4ccc(Nc3nc2ccc(C(F)(F)F)cc2[nH]3)c5ccccc45)n6,mk10,0
+Cc2ccc(NC(=O)c1cc(C(C)(C)C)nn1C)cc2Nc4nc3ccccc3n4c5cc(N)ncn5,mk10,0
+Cc5nc(O)c4c(cc(c1ccc(F)nc1F)c3nc(Nc2c(Cl)cccc2Cl)n(C)c34)c5C,mk10,0
+CNc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4,mk10,0
+CN(Cc1ccc(C(O)=O)cc1)C4CCCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,mk10,0
+OC(=O)c5ccc(CCN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)C4)cc5,mk10,0
+OC(=O)c5ccc(CN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)C4)cc5,mk10,0
+O=C1OCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+OC(=O)c5ccc(CN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)C4)cc5,mk10,0
+O=C1CCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+C4CC[C@H](COc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)NC4,mk10,0
+OC(=O)c5ccc(CN4CCC(CNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0
+O=C1OCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2ccccc2)cc3)cc4)C5)cc6,mk10,0
+OC(=O)c5ccc(CN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0
+Oc4ccc3ncn(CCOc2ccc(Cc1ccccc1)cc2)c3n4,mk10,0
+C4CC[C@@H](COc3ccc(Cc2ccc(c1cccs1)cc2)cc3)NC4,mk10,0
+C(CN2CCC(c1nn[nH]n1)CC2)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+OC(=O)c5ccc(CCN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0
+OCC(=O)NC4CCN(Cc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0
+O=C1CCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+ONC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O,mk10,0
+OC(=O)CCCN1CCCC[C@@H]1COc4ccc(Cc3ccc(c2ccsc2)cc3)cc4,mk10,0
+N#Cc3nccc4n(CCOc2ccc(Cc1ccccc1)cc2)cnc34,mk10,0
+N[C@@H](CCC(=O)Nc3ccc(Oc2ccc(c1ccoc1)cc2)cc3)C(N)=O,mk10,0
+C(Cn1cnc2cncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+C4CCN(CCOc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)C4,mk10,0
+C4CN[C@@H](COc3ccc(Cc2ccc(c1ccsc1)cc2)cc3)C4,mk10,0
+CN(Cc1ccc(C(O)=O)cc1)C5CCC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)CC5,mk10,0
+C(Cn2ccc1ncnc1c2)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+CN(C[C@H]1CCCN1Cc2ccc(C(O)=O)cc2)CC(=O)Nc4ccc(Oc3ccccc3)cc4,mk10,0
+OC4CCN(CCc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0
+CN(CCCOc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)CCC(O)=O,mk10,0
+O=C(c2ccc(OC[C@@H]1CCCN1)cc2)c4ccc(c3ccsc3)cc4,mk10,0
+CN(CC1CCCCN1CC(=O)Nc3ccc(Oc2ccccc2)cc3)Cc4ccc(C(O)=O)cc4,mk10,0
+OC(=O)c5ccc(CN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,mk10,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCCN(Cc3ccc(C(O)=O)cc3)CC4,mk10,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCN(Cc3ccc(C(O)=O)cc3)C4,mk10,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3nc2ccccc2s3)cc4)C5)cc6,mk10,0
+O=n4ccc3n(CCOc2ccc(Cc1ccccc1)cc2)cnc3c4,mk10,0
+CN(CCCN(C)Cc1ccc(C(O)=O)cc1)CC(=O)Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4,mk10,0
+C(Cn1cncc2ncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+C4CC[C@@H](COc3ccc(Oc2ccc(c1ccsc1)cc2)cc3)NC4,mk10,0
+C(Cn1cccc2ncnc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+O=n4ccc3ncn(CCOc2ccc(Cc1ccccc1)cc2)c3c4,mk10,0
+OC5(c1ccccc1)CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+C(Cn1cnc2ncncc12)Oc4ccc(Cc3ccccc3)cc4,mk10,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(n2cccc2)cc3)cc4)C5)cc6,mk10,0
+O=C1OCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,mk10,0
+C4CCN(C3CC(c2ccc(Cc1ccccc1)cc2)C3)C4,mk10,0
+NC(=O)C4CCN(CCOc3ccc(Oc2nc1ccccc1s2)cc3)CC4,mk10,0
+OC(=O)c4ccc(CN3CCC(Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,mk10,0
+CN(CCCN(C)CC(=O)Nc2ccc(Oc1ccccc1)cc2)CCc3ccc(C(O)=O)cc3,mk10,0
+CN(Cc1ccc(C(O)=O)cc1)C4CCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,mk10,0
+Nc4nn(c3cccc(c2ccc1CC(=O)Nc1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0
+CC(=O)C3=CCn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,mk10,0
+Cn5ccc6ccc(c4cccc(n3cc(c2ccc1C(=O)NCCc1c2)c(N)n3)c4)cc56,mk10,0
+Nc5nccc(Nc4ccc3[nH]nc(c2ccc1ccccc1c2)c3c4)n5,mk10,0
+O=C(NC1CCCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0
+Nc4nn(c3cccc(c2ccc1cc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0
+O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0
+Nc4nn(c3cccc(c2ccc1nc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,mk10,0
+O=C(NC1CCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0
+O=C4NCCc5[nH]c(c3ccnc(c2ccc1ccccc1c2)c3)cc45,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccncc1)ccc2c34)C(=O)N5,mk10,0
+Nc3nn(c2cccc(c1cccc(O)c1)c2)cc3c5ccc4C(=O)NCCc4c5,mk10,0
+O=C(NCCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0
+Nc5nccc(Nc4cc(c2ccc1ccccc1c2)c3[nH]ncc3c4)n5,mk10,0
+Nc7ncc6n(CCC1CCNCC1)cc(c5cc(c3cc2ccccc2s3)c4[nH]ncc4c5)c6n7,mk10,0
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3ccc(F)cc3F)c4n(C)c5=O,mk10,0
+COc5cccc(c4cccc(n3cc(c2ccc1C(=O)NCCc1c2)c(N)n3)c4)c5,mk10,0
+O=C4NCCc5[nH]c(c3ccnc(c2cnc1ccccc1c2)c3)cc45,mk10,0
+Nc6ncc5n(CCC(O)=O)cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c5n6,mk10,0
+Cc2ccc(C(=O)NC1CC1)cc2c5cc4cnn(c3c(F)cccc3F)c4n(C)c5=O,mk10,0
+O=C(NC1CC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1cncnc1)ccc2c34)C(=O)N5,mk10,0
+C[C@H]5CNc3c(sc4ccc2oc(c1ccccc1)cc2c34)C(=O)N5,mk10,0
+O=C(N1CCOCC1)c5ccc(\C=C\c4cc(c3cc2c(=O)[nH]cnc2[nH]3)ccn4)cc5,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1F)ccc2c34)C(=O)N5,mk10,0
+O=c4[nH]cnc5[nH]c(c3ccnc(/C=C/c2ccc(CN1CCOCC1)cc2)c3)cc45,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1cccnc1)ccc2c34)C(=O)N5,mk10,0
+OC(=O)c4ccc(c3cc(c2cc1C(=O)NCCc1[nH]2)ccn3)cc4,mk10,0
+COc4ccc(n3cc(c2ccc1CCNC(=O)c1c2)c(N)n3)cc4,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1cnccc1C)ccc2c34)C(=O)N5,mk10,0
+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,mk10,0
+O=C(Nc3cc(c2cc1c(=O)[nH]cnc1[nH]2)ccn3)c5ccc(C4CCCC4)cc5,mk10,0
+Nc5nccc(Nc4ccc3[nH]nc(c2cc1ccccc1s2)c3c4)n5,mk10,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1)ccc2c34)C(=O)N5,mk10,0
+CN5CCN(c4ccc(Nc2ccnc3ccc(c1ccc(Cl)cc1)cc23)cc4)CC5,mk10,0
+O=C2NCC1(CCC1)n6c2cc7ccc(C(=O)Nc5nc(C(=O)NC4CCN(Cc3ccccc3)CC4)cs5)cc67,mk10,0
+COc4ccc(c3cc(c2cc1c(=O)[nH]cnc1[nH]2)ccn3)cc4,mk10,0
+CN5CCN(c4ccc(Nc2ccnc3ccc(c1ccc(Br)cc1)cc23)cc4)CC5,mk10,0
+NCCn5cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c6nc(N)ncc56,mk10,0
+Oc4ccc(c3cc(c2cc1C(=O)NCCc1[nH]2)ccn3)cc4,mk10,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,mk14,0
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+Fc1ccccc1Sc3ccc(Sc2nnc[nH]2)nc3C(=O)Nc4nccs4,mk14,0
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+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,mk14,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,mk14,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,mk14,0
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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,mk14,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,mk14,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,mk14,0
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+Nc5ncnc6n(C2CC(N1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,mk14,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,mk14,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,mk14,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,mk14,0
+Nc5ncnc6n(C2CC(CN1CCCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,mk14,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,mk14,0
+Nc5ncnc6n(C2CC(N1CCC1)C2)cc(c4cccc(OCc3ccccc3)c4)c56,mk14,0
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+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,mk14,0
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+Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,mk14,0
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+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,mk14,0
+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,mk14,0
+Clc5ccc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ccnc4c5,mk14,0
+Nc5nccn6c(C2CCC(CN1CCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,mk14,0
+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,mk14,0
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+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,mk14,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,mk14,0
+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,mk14,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,mk14,0
+COc2cc1CCCN(C(=O)CN(C)C)c1cc2Nc6nc(N3CCc4ccccc34)c5cc[nH]c5n6,mk14,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,mk14,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,mk14,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,mk14,0
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+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,mk14,0
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+Cc1ccc(cc1C)C(=O)N2CCN(CC2)c3cccc(c3)Cl,mk14,0
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+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)c3ccno3,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)CN3CCN(CC3)C,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,mk14,0
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+c1ccc(cc1)c2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,mk14,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,mk14,0
+Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,mk14,0
+c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N(=O)=O,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)c3ccno3,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C(=O)O,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,mk14,0
+c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,mk14,0
+CCCCCCCCc1ccc(c(c1)O)Oc2ccccc2,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,mk14,0
+c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,mk14,0
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,mk14,0
+CCCCCCc1ccc(c(c1)O)Oc2cnccn2,mk14,0
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]25CN(Cc4ccc3ncccc3c4)C[C@H]5c6ccc(C#N)cc6,mk14,0
+CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)C3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1C(C[C@H](O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,mk14,0
+CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]24CN(Cc3ccccc3)C[C@H]4c5ccc(C#N)cc5,mk14,0
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+C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,mk14,0
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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(N1CCC(O)CC1)cc2)n3)cc4,mk14,0
+C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,mk14,0
+CN6CCN(C(=O)c5ccc(c4cnc3cccc(c2ccc(CN1CCS(=O)(=O)CC1)cc2)c3n4)cc5C)CC6,mk14,0
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+C[C@H](Nc3ccnc(n1cnc2cnccc12)n3)c4ccccc4,mk14,0
+Cc1nccn1Cc5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,mk14,0
+C[C@H](Nc4cc(N1CC[C@@H](O)C1)nc(n2cnc3ccncc23)n4)c5ccccc5,mk14,0
+C[C@@H](Nc3nccc(n1cnc2ccncc12)n3)c4ccccc4,mk14,0
+Fc5cc(c3cccc4ncc(c2cnn(C1CCNCC1)c2)nc34)cc(F)c5CN6CCOCC6,mk14,0
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+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)N3CCOCC3)cc45)c6ccccc6,mk14,0
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+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mk14,0
+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,mk14,0
+CC(=O)N4CCN(CCC[C@@]3(c1ccccc1)CC(c2cc(F)ccc2F)=NN3C(C)=O)CC4,mk14,0
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+CC(=O)N2N=C(c1cc(F)ccc1F)C[C@@]2(CCCN3CC4CCC3C4)c5ccccc5,mk14,0
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+CC(C)(C)c4ccc3N[C@@H](c1cccs1)[C@@H]2CCCO[C@@H]2c3c4,mk14,0
+CC(=O)C2=NN(c1cc(F)ccc1F)CC2(CCCN3CCOCC3)c4ccccc4,mk14,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,mmp13,0
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+C[C@@H]1Cc2cc(ccc2O)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,pa2ga,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,pa2ga,0
+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,pa2ga,0
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+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,pa2ga,0
+Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,pa2ga,0
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+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,pa2ga,0
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+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,pa2ga,0
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+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,pa2ga,0
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+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,pa2ga,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,pa2ga,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,pa2ga,0
+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,pa2ga,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,pa2ga,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,pa2ga,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,pa2ga,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,pa2ga,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,pa2ga,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,pa2ga,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,pa2ga,0
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+Cc5cc(N2CCC(N1CCOCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,pa2ga,0
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+CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,pa2ga,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,pa2ga,0
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+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,pa2ga,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,pa2ga,0
+Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,pa2ga,0
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+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,pa2ga,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,pa2ga,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,pa2ga,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,pa2ga,0
+Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,pa2ga,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc3cccc4ncccc34)c5cc[nH]c5n6,pa2ga,0
+CCC(=O)c5cccc(Nc4ccc3c(=O)[nH]c(=O)/c(=C\Nc2ccc(N1CCN(C)CC1)cc2)c3c4)c5,pa2ga,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4ccc3ncccc3c4)c5cc[nH]c5n6,pa2ga,0
+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,pa2ga,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,pa2ga,0
+Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5,pa2ga,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4cccc3CCNc34)c5cc[nH]c5n6,pa2ga,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCCC5,pa2ga,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,pa2ga,0
+c1ccc(cc1)c2cc(cc(c2O)c3ccccc3)NC(=O)C4CC(=O)N(C4)C5CCCCCC5,pa2ga,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,pa2ga,0
+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,pa2ga,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,pa2ga,0
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+c1ccc(cc1)Cc2cccc(c2)NC(=O)C3CC(=O)N(C3)C4CCCCC4,pa2ga,0
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+c1c(cc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Br)C(F)(F)F,pa2ga,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)c3ccno3,pa2ga,0
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+c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3,pa2ga,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N(=O)=O,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2CN3CCN(CC3)C,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)NC(=O)C,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C(=O)O,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)NC(=O)C,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C(=O)O,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N(=O)=O,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,pa2ga,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2NC(=O)C,pa2ga,0
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+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,pnph,0
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+CCCCCCc1ccc(c(c1)OC)Oc2ncccn2,pnph,0
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+C[C@H](Nc4cc(c1cnn(C)c1)nc(n2cnc3ccncc23)n4)c5ccccc5,pnph,0
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+CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,pnph,0
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+C[C@H](Nc4nccc(c2[nH]c(Cc1cccc(C(N)=O)c1)nc2c3ccc(F)cc3)n4)c5ccccc5,pnph,0
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+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,pnph,0
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,pnph,0
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+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,pnph,0
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+C[C@H](Nc4cc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,pnph,0
+C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,pnph,0
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,pnph,0
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+C[C@H](Nc4nccc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)n4)c5ccccc5,pnph,0
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+CCO[C@@H](Cc4ccc(OCCc3nc(c2ccc(c1ccccc1)cc2)oc3C)c5ccsc45)C(O)=O,ppara,1
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+CC[C@@](C)(Cc3ccc(OCCCOc2cc1OC(C)(C)C=C(C(F)(F)F)c1cc2Cl)cc3)C(O)=O,ppara,1
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+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCCc5cn(nn5)CCCO)N)Br)OCO2,ppara,0
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+c1c2c(cc(c1Sc3nc4c(ncnc4n3CCCc5cn(nn5)CCCO)N)Br)OCO2,ppara,0
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+c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl,ppara,0
+CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)OC,ppara,0
+C#CCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,ppara,0
+CN1CCN(CC1)c2ccc3c(c2)c(no3)c4cc(c(cc4O)O)Cl,ppara,0
+c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Br,ppara,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,ppara,0
+c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Cl,ppara,0
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+CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3cccc4c3OCCO4,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCO)N,ppara,0
+CC(C)(C)CNCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Cl,ppara,0
+CC(C)(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+CCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3,ppara,0
+CCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)C,ppara,0
+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)Br,ppara,0
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+COc1ccc(c(c1)Sc2nc3c(ncnc3n2CCCC#C)N)I,ppara,0
+CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+COc1cccc(c1)Sc2nc3c(ncnc3n2CCCC#C)N,ppara,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCCCC#N)N,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,ppara,0
+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+CC(=O)OCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,ppara,0
+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCNC5CC5)N,ppara,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Cl,ppara,0
+Cc1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc4c(c3)OCCO4,ppara,0
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+COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl,ppara,0
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+CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC,ppara,0
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+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3)nc4,ppara,0
+CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,ppara,0
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+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,ppara,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3C4CCCN4C(C)=O)cc5,ppara,0
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+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,ppara,0
+CC(C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ppara,0
+CC(C)c4csc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)n4,ppara,0
+OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,ppara,0
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+CC(C)Oc3cc(O[C@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,ppara,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,pparg,0
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+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,pparg,0
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+C[C@H](Nc4nccc(c2cc(C1CCN(C(=O)C(C)=O)CC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,pparg,0
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+OCC(=O)N[C@H](CNc4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)Cc5ccccc5,pparg,0
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+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,pparg,0
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,pparg,0
+CN5CCC(O)(c4cn(c2ccnc(NC1CCCC1)n2)c(c3cccc(C(F)(F)F)c3)n4)CC5,pparg,0
+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,pparg,0
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,pparg,0
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+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,pparg,0
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+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4ccncc4c5,pparg,0
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,pparg,0
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+Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc4ccc(c3ccc(CN2CCOCC2)nc3)c5ccccc45,pparg,0
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+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,pparg,0
+C[C@H](Nc3nccc(c1cc(N(C)CCN(C)C)nnc1c2cccc(C(F)(F)F)c2)n3)c4ccccc4,pparg,0
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,pparg,0
+COc2ccc(C(=O)NC1CCCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,pparg,0
+Cc3ccc(NC(=O)c2ccnc(N1CCCC1)c2)cc3c5ccc4nc(N)[nH]c(=O)c4c5,pparg,0
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+COc2ccc(CNC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,pparg,0
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,pparg,0
+COc2ccc(C(=O)NC1CCOCC1)cc2c4[nH]nc5nc(Nc3ccc(F)cc3F)ccc45,pparg,0
+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(Nc3ccccc3)n4)[nH]5)OC6,pparg,0
+CCNC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cc(F)cc(N1CCOCC1)c2)ccc3C)c4c5C,pparg,0
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+Cc3ccc(NC(=O)c2ccnc(N1CCCCC1)c2)cc3c5ccc(C(=O)NCC4CC4)cc5,pparg,0
+CNC(=O)[C@H](NC(=O)c4ccc(c3cccc(CNC(=O)c2cn1ccccc1n2)c3)o4)C5CCCCC5,pparg,0
+Nc6c(N5CCc4ccc(CNC(=O)c3nc2sc1CS(=O)(=O)CCc1c2c(=O)[nH]3)cc4C5)c(=O)c6=O,pparg,0
+COc4cccc(Cn3nnc(c2cccc(C(=O)NCc1ccc(C(O)=O)cc1)c2)n3)c4,pparg,0
+OC(=O)C(CCn2c(=O)c1ccccc1c2=O)S(=O)(=O)c5ccc(c4nc3cc(F)ccc3[nH]4)cc5,pparg,0
+CC(C)[C@H](NS(=O)(=O)c1ccc4c(c1)oc3ccc(NC(=O)Oc2ccc(C)cc2)cc34)C(O)=O,pparg,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(C(F)(F)F)n1)c2)o3)C4CCOCC4,pparg,0
+CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1cccc(C)n1)c2)o3)C4CCCCC4,pparg,0
+CNC(=O)[C@@H](NC(=O)c3ccc(c2ccc(NC(=O)c1cccc(C)n1)cc2)o3)C4CCCCC4,pparg,0
+CCC(CC)n2c(=O)[nH]c3ccc(c1ccc(C#N)n1C)cc23,prgr,1
+Cn1c(C#N)ccc1c4ccc3[nH]c(=O)n(C2CCC2)c3c4,prgr,1
+Cn1c(C#N)ccc1c3ccc2NC(=S)OC(C)(C)c2c3,prgr,1
+CC(C)n2c(O)nc3ccc(c1ccc(C#N)n1C)cc23,prgr,1
+CC2=CC(=C)C(Sc1ccc(N(=O)=O)cc1)C(C)(C)C2,prgr,1
+CC3(C)OC(S)=Nc2ccc(c1csc(C#N)c1)cc23,prgr,1
+Cn1c(C#N)ccc1c3ccc(C(O)c2ccccc2)cc3,prgr,1
+COc3cc(CC1C(C)(C)CC(C)=CC12CC2)c(OC(C)=O)cc3Br,prgr,1
+CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3cn(C)nn3,prgr,1
+CC(C)(O)c2cc(c1cccc(Cl)c1)ccc2N,prgr,1
+COC(=O)N3CC[C@H](N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)C3,prgr,1
+C[C@@H]3Cc2cc1c(C(F)(F)F)cc(O)nc1cc2N3,prgr,1
+CC3(C)OC(=O)Nc2ccc(c1coc(C#N)c1)cc23,prgr,1
+Cc1cc(C#N)sc1c3ccc2NC(C)(C)C(=O)C(C)(C)c2c3,prgr,1
+CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3csc(C)n3,prgr,1
+C[C@@](C1CC1)(c2ccc(F)cc2)c3c[nH]c4c(NS(C)(=O)=O)cccc34,prgr,1
+Cn1c(C#N)ccc1c2ccc(C(=O)C(C)(C)C)cc2,prgr,1
+CC2CCN(C(=O)c1ccc(Cl)c(Cl)c1)N=C2c3ccccc3,prgr,1
+COc1ccc(F)cc1C(C)(C)CC(O)(CN2CCOc3ccccc23)C(F)(F)F,prgr,1
+O=C3Nc2ccc(c1cccc(C#N)c1)cc2C34CCCCC4,prgr,1
+CCC3(CC)C(=O)Nc2ccc(c1ccc(C#N)n1C)cc23,prgr,1
+Cn1c(C#N)ccc1c3ccc(C(O)c2cccs2)cc3,prgr,1
+CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nccn3C,prgr,1
+CCC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)c3nncn3C,prgr,1
+CC3(C)OC(S)=Nc2ccc(c1coc(C#N)c1)cc23,prgr,1
+Cn1c(C#N)ccc1c3ccc(C(=O)c2cccs2)cc3,prgr,1
+Cn1c(C#N)ccc1c3ccc2C(=O)CCCc2c3,prgr,1
+Cn1c(C#N)ccc1c4cc(F)c3N(C2CCCCC2)C(=O)C(C)(C)c3c4,prgr,1
+CC3(C)OC(=O)Nc2ccc(c1ccc(C#N)s1)cc23,prgr,1
+CC(N(Cc1ccccc1Cl)c2ccc(C#N)c(Cl)c2)C(=O)N(C)C,prgr,1
+CC4(Cc1ccccc1)OC(S)=Nc3ccc(c2cccc(Cl)c2)cc34,prgr,1
+CCC(CC)n2c(=S)[nH]c3ccc(c1ccc(C#N)n1C)cc23,prgr,1
+CC4=CC(C)(C)Nc5ccc3c1ccccc1OC(Cc2ccccc2)c3c45,prgr,1
+CCN2C(=S)OC(C)(C)c3cc(c1cc(F)cc(C#N)c1)ccc23,prgr,1
+COc2cc(C[C@H]1[C@H](C)CC(C)=CC1=C)c(OC(C)=O)cc2Br,prgr,1
+Cn1c(C#N)ccc1c3ccc(C(=O)c2ccccc2)cc3,prgr,1
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+COc1ccc(F)cc1C(C)(C)CC(O)(Cc2ccc(C#N)c3ccccc23)C(F)(F)F,prgr,1
+CC(C)(CC(O)(C(=O)Nc2ccc1C(=O)OCc1c2)c3ccccc3)c4ccccc4,prgr,1
+CN3CC[C@@H](N(CC1CCCCC1)c2ccc(C#N)c(Cl)c2)C3,prgr,1
+Cn1c(C#N)ccc1c4cc(F)c3N(Cc2ccccc2)C(=O)C(C)(C)c3c4,prgr,1
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+Fc4ccc(n3nc(C=O)c2CCCC(Cc1ccc(F)c(F)c1)c23)cc4,prgr,1
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+Clc1ccccc1CN([C@@H]3CCN(Cc2ccccn2)C3)c4ccc(C#N)c(Cl)c4,prgr,1
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+Cc1c(NS(C)(=O)=O)cccc1N(Cc2ccccc2)Cc3ccc(Cl)cc3F,prgr,1
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+C[C@@]4(c1ccsc1)OCC(=O)Nc3ccc(c2ccc(C#N)[nH]2)cc34,prgr,1
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+Cn1c(C#N)ccc1c4cc(F)c3N(CCc2ccccc2)C(=O)C(C)(C)c3c4,prgr,1
+CC(N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1)C(=O)N(C)C,prgr,1
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+ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,prgr,0
+Nc2ccc(c1ccncc1)cc2NC(=O)c3ccccc3,prgr,0
+ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,prgr,0
+ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,prgr,0
+ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,prgr,0
+ONC(=O)CCCCCCNC(=O)c2cn(c1ccccc1)c3ccccc23,prgr,0
+ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,prgr,0
+ONC(=O)c3ccc(c1cccc2ccccc12)cc3,prgr,0
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+c1ccc2c(c1)nc(c(=O)n2CCO)Nc3ccc(cc3)C(=O)NCc4cccs4,pygm,1
+c1ccc2c(c1)nc(c(=O)n2CCN3CCOCC3)Nc4ccc(cc4)C(=O)NCc5cccs5,pygm,1
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+ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,pygm,0
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+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,pygm,0
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+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCCCC3)c4,pygm,0
+ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,pygm,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCOCC3)c4,pygm,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCc3ccccc3)c4,pygm,0
+ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,pygm,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CC3CCNCC3)c4,pygm,0
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+CNC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,rock1,0
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+Oc3ccc2c(c1cc(Br)c(O)cc1O)noc2c3,rock1,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3C4CCCN4C(C)=O)cc5,rock1,0
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+CS(=O)(=O)c4ccc(C(CC1CCOCC1)C(=O)Nc3nc(c2ccccc2)cs3)cc4,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)COC4=O)cc5,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCS4(=O)=O)cc5,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCC4=O)cc5,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCN(C)C4=O)cc5,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cc4nnnn4C)cc5,rock1,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCOCC1)cc(C(=O)Nc2nccs2)c3)cc4,rock1,0
+OC(=O)c4ccc(NC(=O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3)nc4,rock1,0
+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CNC(C)=O)cc4,rock1,0
+CS(=O)(=O)c4ccc(Oc3cc(O[C@H]1CCC[C@@H]1O)cc(C(=O)Nc2nccs2)c3)cc4,rock1,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)CN(C)C4=O)cc5,rock1,0
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+Cc4csc(NC(=O)c3cc(Oc1ccccc1)cc(Oc2ccccc2S(C)(=O)=O)c3)n4,rock1,0
+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CCC(=O)N(C)C)cc4,rock1,0
+O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,rock1,0
+CC(C)Oc3cc(O[C@@H](C)c1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,rock1,0
+CC(C)c4csc(NC(=O)C(CC1CCOCC1)c3ccc(S(=O)(=O)C2CC2)cc3)n4,rock1,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCCC1)cc(C(=O)Nc2nccs2)c3)cc4,rock1,0
+CC(C)Oc3cc(OCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+CC(C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN(C)C(C)=O)cc4,rock1,0
+COC[C@H](C)Oc3cc(O[C@@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+OC(=O)c3ccc(NC(=O)c2cccc(OCc1ccccc1Cl)c2)nc3,rock1,0
+CCN(Cc3cc2[nH]c(c1ccccn1)nc2cc3Oc4ccc(S(=O)(=O)CC)cc4)C(C)=O,rock1,0
+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCCC2)cc3)s4,rock1,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCOC1)cc(C(=O)Nc2nccs2)c3)cc4,rock1,0
+Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,rock1,0
+Cc4csc(Nc2ncnc3ccc(Oc1ccccc1F)cc23)n4,rock1,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3Cn4ccnc4)cc5,rock1,0
+Cc4csc(NC(=O)c2cc(Sc1nncn1C)ccc2Sc3ccc(F)cc3)n4,rock1,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cnc(Cl)cn2)c3c4,rock1,0
+Fc4cnc(NC(=O)[C@H](CC1CCOCC1)c3ccc(S(=O)(=O)C2CCC2)cc3)s4,rock1,0
+CC(C)c3csc(NC(=O)C(CC1CCOCC1)c2ccc(S(C)(=O)=O)cc2)n3,rock1,0
+CC(C)Oc3cc(OCCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+Cn4ccc(Nc2ncnc3ccc(Oc1c(F)cccc1F)cc23)n4,rock1,0
+Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,rock1,0
+Cc1cccc(C#N)c1Oc4ccc3ncnc(Nc2ccn(C)n2)c3c4,rock1,0
+CC(C)Oc3cc(O[C@H](C)Cc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,rock1,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cccnn2)c3c4,rock1,0
+Fc4ccc(Sc2ccc(Sc1nnc[nH]1)nc2C(=O)Nc3nccs3)cc4,rock1,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,rock1,0
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+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,rock1,0
+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,rock1,0
+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,rock1,0
+CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,rock1,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,rock1,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,rock1,0
+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,rock1,0
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+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,rock1,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,rock1,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,rock1,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,rock1,0
+Nc6nccn7c(C2CC(N1CCSCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,rock1,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,rock1,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,rock1,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,rock1,0
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+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,rock1,0
+O=C(CC1CCCC1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,rock1,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,rock1,0
+Nc5nccn6c(C2CCC(CN1CCCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,rock1,0
+Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5,rock1,0
+COc3cc2CCCN(C(=O)CN1CCCCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,rock1,0
+Nc5nccn6c(C2CCC(CN1CCOCC1)CC2)nc(c4cccc(OCc3ccccc3)c4)c56,rock1,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,rock1,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,rock1,0
+Cc4cc(C1=NC(C)(C)CN1)cc5[nH]c(c3c(NCC(O)c2cccc(Cl)c2)cc[nH]c3=O)nc45,rock1,0
+Nc5nccn6c(C2CC(CN1CCCC1)C2)nc(c4cccc(OCc3ccccc3)c4)c56,rock1,0
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+CNC(=O)C5CCC(c3nc(c2cccc(OCc1ccccc1)c2)c4c(N)nccn34)CC5,rock1,0
+Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3cccs3)[nH]c4c5)c67,rock1,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(Cc3ccsc3)nc4c5)c67,rock1,0
+COc2cc(N1CCOCC1)ccc2Nc5nc(Nc3cc(F)ccc3C(N)=O)c4cc[nH]c4n5,rock1,0
+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,rock1,0
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+CO[C@H]2[C@@H](N(C)C(=O)c1ccccc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4[C@@H](O)NC(=O)c4c7c5ccccc5n6c7c89,rock1,0
+CN(C)CCCn6nc(c5c(c3cn(c1cncc2ccccc12)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,rock1,0
+CC(CCc1ccc(O)cc1)OC(=O)c3cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c3,rock1,0
+Cn6cc(c5c(c3cn(C2CCN(Cc1ccccn1)CC2)c4ccccc34)c(=O)[nH]c5=O)c7ccccc67,rock1,0
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+CC(C)OC(=O)N4CCn5cc(c3c(c1cnc2ccccn12)c(=O)[nH]c3=O)c6cccc(C4)c56,rock1,0
+O=C1NCc4c1c7c2ccccc2n6CSCn5c3ccccc3c4c5c67,rock1,0
+CO[C@H]2[C@@H](N(C)C(=O)c1cccnc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4CNC(=O)c4c7c5ccccc5n6c7c89,rock1,0
+CN7CCN(C[C@@H]1CCn5cc(c4c(c2cn(CCO1)c3ccccc23)c(=O)[nH]c4=O)c6ccccc56)CC7,rock1,0
+O=C(CCn5c1ccccc1c6c2CNC(=O)c2c4c3ccccc3[nH]c4c56)NCC7CCOC7,rock1,0
+OC(=O)c1cccc(O)c1C(=O)c4c(O)cc(C(=O)OC[C@@H]2CCC[C@H]2NC(=O)c3ccc(O)cc3)cc4O,rock1,0
+CN1[C@H]4CC[C@@H]1n3c2ccccc2c8c3c6n4c5ccccc5c6c7c(=O)[nH]c(=O)c78,rock1,0
+O=c3[nH]c(=O)c2c6cn(CC[C@@H](CN1CCCC1)OCCn4cc(c23)c5ccccc45)c7ccccc67,rock1,0
+O=c1[nH]c(=O)c5c1c8c2ccccc2n7[C@H]3CCC[C@H](N3)n6c4ccccc4c5c6c78,rock1,0
+O=S3Cn2c1ccccc1c7c2c5n(C3)c4ccccc4c5c6c(=O)[nH]c(=O)c67,rock1,0
+CN6CCN(c5ccc(Nc4nccc(N(C(=O)Oc1c(C)cccc1C)c3cccc(c2ccccc2)c3)n4)cc5)CC6,rock1,0
+O=C(N4CCCC(CNc3nccc(n1cnc2ccccc12)n3)C4)c6ccc5ccccc5c6,rock1,0
+O=C(N4CCOC(CNc3nccc(n1cnc2ccccc12)n3)C4)c6ccc5ccccc5c6,rock1,0
+CN3CCN(C(=O)c2ccc1ccccc1c2)CC3CNc6nccc(n4cnc5ccccc45)n6,rock1,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CCCN(C(=O)Nc5ccc4ccccc4c5)C6,rock1,0
+NC(=O)c4c3Nc2cc(OCc1cccnc1)ccc2CCn3nc4c6ccc(Oc5ccccc5)cc6,rock1,0
+CN6CCN(c5ccc(Nc4nccc(N(C(=O)Oc1c(C)cccc1C)c3ccc2ccccc2c3)n4)cc5)CC6,rock1,0
+C[C@H](Nc4nccc(n2cnc3cc(c1ccnc(N)n1)ccc23)n4)[C@@H]7CN(C(=O)Nc5cccc6ccccc56)CCN7C,rock1,0
+C[C@H](Nc4nccc(n2cnc3cc(c1ccncc1)ccc23)n4)[C@@H]7CN(C(=O)Nc5cccc6ccccc56)CCN7C,rock1,0
+Cc3ccc(C(=O)Nc1cccc2cnccc12)cc3Nc5nc4ccccc4n5c6cc(N)ncn6,rock1,0
+C[C@H](Nc3nccc(n1cnc2ccccc12)n3)[C@@H]6CN(C(=O)Nc4cccc5ccccc45)CCN6c7ccncc7,rock1,0
+COc5cc(c3nn(C2CCN(C1CCOCC1)CC2)c4ncnc(N)c34)ccc5NC(=O)c7cc6ccccc6n7C,rock1,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CN(C(=O)Nc5ccc4ccccc4c5)CCN6C,rock1,0
+CN7CCN(C6CCC(n4nc(c3ccc(NCc2cc1ccccc1[nH]2)cc3)c5c(N)ncnc45)CC6)CC7,rock1,0
+Cc6cn(c5cc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)cc(C(F)(F)F)c5)cn6,rock1,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C6CN(C(=O)Nc4cccc5ccccc45)CCN6Cc7ccccc7,rock1,0
+COc5cc(Cc3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NC(=O)[C@@H]6C[C@H]6c7ccccc7,rock1,0
+CNc6nccc(c1cccnc1Oc4ccc(Nc3nc2ccc(C(F)(F)F)cc2[nH]3)c5ccccc45)n6,rock1,0
+Cc2ccc(NC(=O)c1cccc(C(F)(F)F)c1)cc2Nc4nc3ccccc3n4c5cc(N)ncn5,rock1,0
+CN5CCC(Nc4ncc3cc(c2cc(C(=O)Nc1cccc(C(F)(F)F)c1C)ccc2C)ccc3n4)CC5,rock1,0
+CC(C)c5cccc(NC(=O)c4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)c5,rock1,0
+COc6cc(Nc5ncc4c(=O)n(c1c(C)cccc1C)c3nc2ccccc2n3c4n5)ccc6N7CCN(C)CC7,rock1,0
+COc5cc(c3nn(C2CCC(N1CCN(C)CC1)CC2)c4ncnc(N)c34)ccc5NCc6ccccc6,rock1,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1)cc2C#Cc4cnc3ccccc3c4,rock1,0
+CN6CCN(C5CCC(n3nc(c2ccc(C(=O)c1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,rock1,0
+CC(C)(C)c5cc(NC(=O)Nc3cccc(Oc1cccc2[nH]c(=O)[nH]c12)c3)n(c4ccccc4)n5,rock1,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(Nc3ccccc3)ncc4c5,rock1,0
+NC(=O)c4c3Nc2ccc(OCc1ccncc1)cc2CCn3nc4c6ccc(Oc5ccccc5)cc6,rock1,0
+CCN6CCN(Cc5ccc(C(=O)Nc4ccc(C)c(Nc2nc1ccccc1n2c3cc(N)ncn3)c4)cc5Cl)CC6,rock1,0
+CNc4nccc(c1cccnc1Oc3cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc3C)n4,rock1,0
+NC(=O)c4c3Nc2ccc(OCc1cccnc1)cc2CCn3nc4c6ccc(Oc5ccccc5)cc6,rock1,0
+Cc3ccc(NC(=O)c2cc(C1CC1)n[nH]2)cc3Nc5nc4ccccc4n5c6cc(N)ncn6,rock1,0
+Cc5nc(O)c4c(cc(c1ccc(F)nc1F)c3nc(Nc2c(Cl)cccc2Cl)n(C)c34)c5C,rock1,0
+CNc5ncc4cc(c3cc(C(=O)Nc2cccc1CCCc12)ccc3C)ccc4n5,rock1,0
+CN6CCN(C5CCC(n3nc(c2ccc(Nc1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,rock1,0
+CN6CCN(C5CCC(n3nc(c2ccc(Oc1ccccc1)cc2)c4c(N)ncnc34)CC5)CC6,rock1,0
+CC(Nc3nccc(n1cnc2ccccc12)n3)C5CCCN(C(=O)OCc4ccccc4)C5,rock1,0
+NC(=O)c4c3Nc2ccc(OCc1ccccn1)cc2CCn3nc4c6ccc(Oc5ccccc5)cc6,rock1,0
+CNc4ncc3cc(c2cc(NC(=O)c1cccc(C(F)(F)F)c1)ccc2C)ccc3n4,rock1,0
+Cc2ccc(NC(=O)Nc1cccc(C(F)(F)F)c1)cc2c4ccc3nc(N)ncc3c4,rock1,0
+CNc5ncc4cc(c3cc(C(=O)Nc1cc(C(F)(F)F)ccc1OC2CCN(C)CC2)ccc3C)ccc4n5,rock1,0
+COc5ccc(CNCc3cc1c(C)c(C)nc(O)c1c4n(C)c(Nc2c(Cl)cccc2Cl)nc34)cc5,rock1,0
+CCN7CCC(CNc6nccc(c1cccnc1Oc4ccc(Nc3nc2ccccc2[nH]3)c5ccccc45)n6)CC7,rock1,0
+COC(=O)[C@]3(O)Cn2c1ccccc1c7c2c5n(C[C@H]3O)c4ccccc4c5c6c(=O)[nH]c(=O)c67,rock1,0
+Cc2ccc(C(=O)Nc1cccc(C(F)(F)F)c1C)cc2c5ccc4nc(NCCN3CCCCC3)ncc4c5,rock1,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2ccccc2)cc3)cc4)C5)cc6,rock1,0
+OC5(c1ccccc1)CCN(CCOc4ccc(Oc3nc2ccccc2o3)cc4)CC5,rock1,0
+OC(=O)c5ccc(CN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,rock1,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(n2cccc2)cc3)cc4)C5)cc6,rock1,0
+OC5(c1ccccc1)CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+OC(=O)c5ccc(CN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)C4)cc5,rock1,0
+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Oc2ccccc2F)cc3)C4)cc5,rock1,0
+OC(=O)c5ccc(CN1CC2CC1CN2CC(=O)Nc4ccc(Oc3ccccc3)cc4)cc5,rock1,0
+CN(Cc1ccc(C(O)=O)cc1)C4CCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,rock1,0
+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Cc2ccccc2)cc3)C4)cc5,rock1,0
+OC(=O)c5ccc(CN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,rock1,0
+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(OCc2ccccc2)cc3)C4)cc5,rock1,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCCN(Cc3ccc(C(O)=O)cc3)CC4,rock1,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCN(Cc3ccc(C(O)=O)cc3)CC4,rock1,0
+N[C@@H](CCC(=O)Nc2ccc(Oc1ccccc1)cc2)Cn4c(=O)c3ccccc3c4=O,rock1,0
+CN(Cc1ccc(C(O)=O)cc1)C4CCCN(CC(=O)Nc3ccc(Oc2ccccc2)cc3)CC4,rock1,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3nc2ccccc2s3)cc4)C5)cc6,rock1,0
+OC(=O)c5ccc(CN4CCC(CNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,rock1,0
+CN(Cc1ccc(C(O)=O)cc1)C5CCC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)CC5,rock1,0
+OC(=O)c5ccc(CCN4CCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)CC4)cc5,rock1,0
+OC(=O)c5ccc(CN1[C@@H]4CC[C@H]1CC(Nc3ccc(Cc2ccncc2)cc3)C4)cc5,rock1,0
+OC(=O)c6ccc(CCN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)C5)cc6,rock1,0
+CN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)C4CCN(Cc3ccc(C(O)=O)cc3)C4,rock1,0
+OC(=O)c4ccc(CN3CCC(Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,rock1,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2ncco2)cc3)cc4)C5)cc6,rock1,0
+CN(CC1CCCCN1CC(=O)Nc3ccc(Oc2ccccc2)cc3)Cc4ccc(C(O)=O)cc4,rock1,0
+CN(C[C@H]1CCCN1Cc2ccc(C(O)=O)cc2)CC(=O)Nc4ccc(Oc3ccccc3)cc4,rock1,0
+OC(=O)c4ccc(CN3CCCN(CC(=O)Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,rock1,0
+O=C1CCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+CN(CC1CCCN1CC(=O)Nc3ccc(Oc2ccccc2)cc3)Cc4ccc(C(O)=O)cc4,rock1,0
+O=C1CCCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+O=C1OCCN1C5CCN(Cc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+CN(CCNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)Cc4ccc(C(O)=O)cc4,rock1,0
+OC(=O)c6ccc(CN1[C@@H]5CC[C@H]1CC(Nc4ccc(Oc3ccc(c2nccs2)cc3)cc4)C5)cc6,rock1,0
+OC(=O)c5ccc(CCN4CCCC(Nc3ccc(Oc2ccc(c1ncco1)cc2)cc3)C4)cc5,rock1,0
+CN(CCN(C)Cc1ccc(C(O)=O)cc1)CC(=O)Nc3ccc(Oc2ccccc2)cc3,rock1,0
+CN(CCCNc3ccc(Oc2ccc(c1ncco1)cc2)cc3)Cc4ccc(C(O)=O)cc4,rock1,0
+O=C1CCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+OC(=O)c4ccc(CN3CCC(C(=O)Nc2ccc(Oc1ccccc1)cc2)CC3)cc4,rock1,0
+C4CC[C@H](COc3ccc(Oc2ccc(c1ccccc1)cc2)cc3)NC4,rock1,0
+O=C1CCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+C(CN2CCC(c1nn[nH]n1)CC2)Oc4ccc(Cc3ccccc3)cc4,rock1,0
+ONC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O,rock1,0
+O=n4ccc3ncn(CCOc2ccc(Cc1ccccc1)cc2)c3c4,rock1,0
+O=C1OCCN1C5CCN(CCc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+O=C1OCCN1C5CCN(CCOc4ccc(Oc3nc2ccccc2s3)cc4)CC5,rock1,0
+C(Cn2cnc1ncnc1c2)Oc4ccc(Cc3ccccc3)cc4,rock1,0
+CN(CCCN(C)CC(=O)Nc2ccc(Oc1ccccc1)cc2)CC3CCC(C(O)=O)CC3,rock1,0
+C[C@H](CS)C(=O)N[C@@H](CSC(C)(C)c2ccc(C1CCCCC1)cc2)C(O)=O,rock1,0
+CC1CCCC(C)N1CCOc3ccc(Cc2ccccc2)cc3,rock1,0
+Nc3nn(c2cccc(c1cccc(O)c1)c2)cc3c5ccc4C(=O)NCCc4c5,rock1,0
+Cn5ccc6ccc(c4cccc(n3cc(c2ccc1C(=O)NCCc1c2)c(N)n3)c4)cc56,rock1,0
+Nc4nn(c3cccc(c2ccc1CC(=O)Nc1c2)c3)cc4c6ccc5C(=O)NCCc5c6,rock1,0
+Nc4nn(c3cccc(c2ccc1cc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,rock1,0
+Nc7ncc6n(CCC1CCNCC1)cc(c5cc(c3cc2ccccc2s3)c4[nH]ncc4c5)c6n7,rock1,0
+Nc4nn(c3cccc(c2ccc1nc[nH]c1c2)c3)cc4c6ccc5C(=O)NCCc5c6,rock1,0
+O=c4[nH]c(Cc1ccccc1)nc5[nH]c(c3ccnc(/C=C/c2ccccc2)c3)cc45,rock1,0
+O=C4NCCc5[nH]c(c3ccnc(c2ccc1ccccc1c2)c3)cc45,rock1,0
+COc5cccc(c4cccc(n3cc(c2ccc1C(=O)NCCc1c2)c(N)n3)c4)c5,rock1,0
+O=C(NCCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,rock1,0
+Nc5nccc(Nc4cc(c2ccc1ccccc1c2)c3[nH]ncc3c4)n5,rock1,0
+O=C2NCC1(CCC1)n6c2cc7ccc(C(=O)Nc5nc(C(=O)NC4CCN(Cc3ccccc3)CC4)cs5)cc67,rock1,0
+Nc5nccc(Nc4ccc3[nH]nc(c2ccc1ccccc1c2)c3c4)n5,rock1,0
+CC6(C)CNC(=O)c5cc4ccc(C(=O)Nc3nc(C(=O)NC2CCN(Cc1ccccc1)CC2)cs3)cc4n56,rock1,0
+O=C(NCc1ccccc1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,rock1,0
+O=C4NCCc5[nH]c(c3ccnc(c2cnc1ccccc1c2)c3)cc45,rock1,0
+CC5CNC(=O)c6cc4ccc(C(=O)Nc3nc(C(=O)NC2CCN(Cc1ccccc1)CC2)cs3)cc4n56,rock1,0
+C[C@H]5CNc3c(sc4ccc2oc(c1ccccc1)cc2c34)C(=O)N5,rock1,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1F)ccc2c34)C(=O)N5,rock1,0
+CC4CNC(=O)c5cc3ccc(C(=O)Nc2nc(C(=O)NC1CCCCC1)cs2)cc3n45,rock1,0
+CN5CCN(c4ccc(Nc2ccnc3ccc(c1ccc(Cl)cc1)cc23)cc4)CC5,rock1,0
+Nc6ncc5n(CCC(O)=O)cc(c4cc(c2cc1ccccc1s2)c3[nH]ncc3c4)c5n6,rock1,0
+Oc4ccc(c3cc(c2cc1C(=O)NCCc1[nH]2)ccn3)cc4,rock1,0
+CC4CNC(=O)c5[nH]c3ccc(C(=O)Nc2nc(C(=O)NC1CCCCC1)cs2)cc3c45,rock1,0
+O=C(NC1CCCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,rock1,0
+CN5CCN(c4ccc(Nc2ccnc3ccc(c1ccc(Br)cc1)cc23)cc4)CC5,rock1,0
+O=C4NCCc5[nH]c(c3ccnc(c2cc1ccccc1s2)c3)cc45,rock1,0
+CN6CCC(NC(=O)c5csc(NC(=O)c4ccc3cc2C(=O)NCC1(CCC1)n2c3c4)n5)CC6,rock1,0
+CC5(C)CNC(=O)c4cc3ccc(C(=O)Nc2nc(C(=O)NC1CCCCC1)cs2)cc3n45,rock1,0
+C[C@H]5CNc3c(sc4ccc2nc(c1cnccc1C)ccc2c34)C(=O)N5,rock1,0
+CC(C)(C)CN6CCC(NC(=O)c5csc(NC(=O)c4ccc3cc2C(=O)NCC1(CCC1)n2c3c4)n5)CC6,rock1,0
+CN(Cc1ccccc1)C(=O)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,rock1,0
+C[C@H]5CNc3c(sc4ccc2nc(c1ccccc1)ccc2c34)C(=O)N5,rock1,0
+OC(=O)c4ccc(c3cc(c2cc1C(=O)NCCc1[nH]2)ccn3)cc4,rock1,0
+O=C(Nc3cc(c2cc1c(=O)[nH]cnc1[nH]2)ccn3)c5ccc(C4CCCC4)cc5,rock1,0
+CC4CNC(=O)c5[nH]c3ccc(C(=O)Nc2nc(C(=O)NC1CCN(C)CC1)cs2)cc3c45,rock1,0
+O=C(NC1CCCC1)c5ccc(c4cc(c3cc2C(=O)NCCc2[nH]3)ccn4)cc5,rock1,0
+O=C3NCCc4[nH]c(c2ccnc(/C=C/c1ccccc1)c2)cc34,rock1,0
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+N[C@@H]5CCN(Cc3ccn4ncnc(Oc2ccc(NC(=O)NC(=O)Cc1ccc(F)cc1)cc2F)c34)C[C@H]5O,rock1,0
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+Cc5c(C(=O)Nc4ccc(Oc2ccnc3cc(c1cn(C)cn1)sc23)c(F)c4)cnn5c6ccccc6,rock1,0
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+Cn6cnc(c5cc4nccc(Oc3ccc(NC(=S)N2CCN(c1ccccc1)C2=O)cc3F)c4s5)c6,rock1,0
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+c1ccc2c(c1)CCN(C2)C(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5cccc(c5)Cl,rock1,0
+Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)NC4CCN(CC4)C(=O)c5ccccc5,rock1,0
+Cc1cccc(c1C)Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc5c4OCO5,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4C)F,rock1,0
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+Cc1cccc(c1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cnc(n3)Nc4ccccc4)C,rock1,0
+c1ccc(cc1)[C@@H]2C[C@H]2NC3=NC(=O)/C(=C/c4ccc5c(c4)cccn5)/S3,rock1,0
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+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4F)Cl,rock1,0
+Cc1cc(ccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C)Cl,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F,rock1,0
+CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F,rock1,0
+CNC(=O)c1c2c(n(n1)C)-c3c(cnc(n3)NC4CCN(CC4)C(=O)C5CCN(CC5)S(=O)(=O)C)CC2,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccccc4,rock1,0
+c1ccc(cc1)[C@@H](C(=O)N)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,rock1,0
+Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,rock1,0
+CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4cccc(c4)Cl)C,rock1,0
+Cc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)F)Nc4ccccc4,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc(c(c4)F)F,rock1,0
+c1ccc(c(c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl)F,rock1,0
+C[C@@H](c1ccccc1)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,rock1,0
+CC(=O)N1CCC(CC1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)N)CC3,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4Cl,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4O,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4F,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4C(F)(F)F,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)F,rock1,0
+c1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)c4ccc(cc4)C(F)(F)F,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cccc(c4)F,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(cc4)Cl,rock1,0
+c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)Cl,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@@H](CO)c3ccccc3)Nc4ccccc4,rock1,0
+CCc1ccccc1Nc2ncc(c(n2)c3cc([nH]c3)C(=O)N[C@H](CO)c4ccccc4)C,rock1,0
+Cc2cnc(Nc1ccccc1)nc2c4c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c4,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4cc(cc(c4)Cl)Cl,rock1,0
+c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N,rock1,0
+Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4cccc(c4OC)OC,rock1,0
+Clc4cccc(c1cn[nH]c1c3c[nH]c(C(=O)NCc2ccccc2)c3)c4,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccncc4,rock1,0
+C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N,rock1,0
+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4cccnc4,rock1,0
+C[C@H](Nc4nccc(c2cc(C1CCN(C(=O)C(C)=O)CC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0
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+CC(C)C[C@H]5CN(c4cc(c1ccncc1)c(c2cccc3ccccc23)nn4)CCN5,rock1,0
+CCCn3c(C1CCNCC1)nc(c2ccc(Cl)c(Cl)c2)c3c5ccnc(NC4CCCCC4)n5,rock1,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc5nc(Nc3cccc(F)c3C(N)=O)c4cc[nH]c4n5,rock1,0
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+CS(=O)(=O)c3ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c1ccccc1)n2)cc3,rock1,0
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+Cc4cnc(C(=O)Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)cn4,rock1,0
+O=C(Nc3cc(c2ccnc(Nc1ccccc1)c2)ccn3)c4cccnc4,rock1,0
+CCNC(=O)N4CCC(Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,rock1,0
+CNC(=O)CN4CCC[C@@H](Nc3ncc(Cl)c(c1c[nH]c2ccccc12)n3)C4,rock1,0
+CCN4CCN(Cc3ccc(NC(=O)Nc2ccc(Oc1cc(NC)ncn1)cc2)cc3C(F)(F)F)CC4,rock1,0
+CS(=O)(=O)Nc4ccc(c3cnc2cccc(Nc1ncc(N(=O)=O)s1)c2c3)cc4,rock1,0
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+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,rock1,0
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2cccc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,rock1,0
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,rock1,0
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0
+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0
+C[C@H](Nc4nccc(c2cc(N1CCOCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,rock1,0
+C[C@H](NC(=O)c5cn4ncnc(Nc3cc(NC(=O)c2ccnc(N1CCOCC1)c2)ccc3C)c4c5C)c6ccccc6,rock1,0
+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CC=CC[C@H]2C(O)=O)c3)n4,rock1,0
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+Cc3ccc(C(=O)Nc2cccc(c1ccccn1)c2)cc3c5ccc(C(=O)Nc4cccc(C#N)c4)cc5,rock1,0
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+Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c6ccc5c(C4CCNCC4)noc5c6,rock1,0
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+CC6(C(=O)N1CCOCC1)COC(c5nc(c2ccc(F)cc2)c(c4ccnc(NCc3ccccc3)n4)[nH]5)OC6,rock1,0
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,rock1,0
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,rock1,0
+Fc5ccc(c4cc(C1CCNCC1)cc3N(c2c(Cl)cccc2Cl)C(=O)CCc34)c(F)c5,rock1,0
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+C\C(=C/C(O)=O)c3cc2c(c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)cccc2s3,rxra,1
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+C\C(=C/c1csc(C(O)=O)c1)c2cc3c(cc2C)C(C)(C)CCC3(C)C,rxra,1
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+Cc2oc(c1ccccc1)nc2COc4ccc(CCCC3OC(=O)NC3=O)cc4,rxra,1
+C\C(=C/c1cc(C(O)=O)cs1)c2cc3c(cc2C)C(C)(C)CCC3(C)C,rxra,1
+CC4(C)CCC(C)(C)c3cc(C1CCCc2sc(CCC(O)=O)cc12)ccc34,rxra,1
+C\C(=C/c1ccc(C(O)=O)cc1)c2cc3c(cc2Cl)C(C)(C)CCC3(C)C,rxra,1
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+CCn3c(=O)c1CCCc1c4cc(c2cc(/C=C/C(O)=O)ccc2OC(F)(F)F)ccc34,rxra,1
+CC(C)c2cc(c1cccc(F)c1)cc(C(/C)=C\C=C\C(C)=C\C(O)=O)c2OCC(F)F,rxra,1
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+CCCOc1cc2c(cc1C(/C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC2(C)C,rxra,1
+C\C(=C/C(O)=O)c3cc2c(c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)cccc2s3,rxra,1
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+ONC(=O)CCCCCCc3nc(c2ccc(c1ccccc1)cc2)cs3,rxra,0
+Nc2ccc(c1ccncc1)cc2NC(=O)c3ccccc3,rxra,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,rxra,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,rxra,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,rxra,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,rxra,0
+O=C(CCCCCCC(=O)c1ncco1)Nc3cccc(c2ccccc2)c3,rxra,0
+ONC(=O)CCCCCNC(=O)C=c2c1ccccc1c3ccccc23,rxra,0
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+ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,rxra,0
+ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,rxra,0
+ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,rxra,0
+ONC(=O)CCCCCCN3c1cccc2cccc(c12)S3(=O)=O,rxra,0
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+ONC(=O)\C=C\c4ccc(CN(CCOC(=O)NCc1ccoc1)CCc2c[nH]c3ccccc23)cc4,rxra,0
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+ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,rxra,0
+CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,rxra,0
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+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,rxra,0
+C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,rxra,0
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+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCN3CCCC3)c4,rxra,0
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+CCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,sahh,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Br,sahh,0
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+CCCCNC(=O)N4Cc3n[nH]c(NC(=O)[C@@H](C)c2ccc1ccccc1c2)c3C4,tgfr1,0
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+c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)F)F,tgfr1,0
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+C[C@H](Nc4cc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)ccn4)c5ccccc5,tgfr1,0
+C[C@H](Nc4nccc(c2cc(C1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,tgfr1,0
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+C[C@H](Nc4nccc(c2cc(N1CCNCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,tgfr1,0
+C[C@H](Nc4nccc(c2cc(N1CCOCC1)nnc2c3cccc(C(F)(F)F)c3)n4)c5ccccc5,tgfr1,0
+C[C@H](Nc5nccc(n3c(c1ccc(F)cc1)nc4nc(N2CCN(C)CC2)ccc34)n5)c6ccccc6,tgfr1,0
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+C[C@H](Nc4nccc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)n4)c5ccccc5,tgfr1,0
+C[C@H](Nc4cc(c3c(c1cccc(C(F)(F)F)c1)nc(C2CCNCC2)n3C)ccn4)c5ccccc5,tgfr1,0
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+C[C@H](Nc4cc(c2oc(C1(O)CCN(C)CC1)nc2c3ccc(F)cc3)ccn4)c5ccccc5,tgfr1,0
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+CC(C)c3cc(Oc2c(Br)cc1CC(C(O)=O)Cc1c2Br)ccc3O,thb,1
+Cc1cc(NC(=O)C(O)=O)cc(C)c1Oc3ccc(O)c2CCCc23,thb,1
+CC(C)c3cc(Oc2c(Cl)cc(Nc1c(O)c(=O)c1=O)cc2Cl)ccc3O,thb,1
+OC(=O)CC(=O)Nc3cc(Cl)c(c1cccc2c(Br)c(O)ccc12)c(Cl)c3,thb,1
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+CC(C)c3cc(Oc2c(Br)cc1nc(C(O)=O)cc(O)c1c2Br)ccc3O,thb,1
+CC(C)c2cc(Oc1c(Br)cc(CCC(O)=O)cc1Br)ccc2O,thb,1
+CC(C)c3cc(Oc2c(C)cc(NC(Cc1ccccc1)C(O)=O)cc2C)ccc3O,thb,1
+OC(=O)C(=O)Nc3cc(Cl)c(c1cccc2c(Br)c(O)ccc12)c(Cl)c3,thb,1
+CC(C)c3cc(Oc2c(Cl)cc(NC(Cc1ccccc1)C(O)=O)cc2Cl)ccc3O,thb,1
+CCN(CC)c2cccc(COc1c(Br)cc(CCC(O)=O)cc1Br)c2,thb,1
+CC(C)c3cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(O)=O)c1ccccc1)cc2Br)ccc3O,thb,1
+OC(=O)CCc2cc(Br)c(OCc1cccc(Br)c1)c(Br)c2,thb,1
+CCNc2cccc(COc1c(Br)cc(CCC(O)=O)cc1Br)c2,thb,1
+ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,thb,0
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+CN5CCN(CCCn4ccc(c3cnc2c(c1ccccc1)cnn2c3)cc4=O)CC5,vgfr2,1
+C5CN(CCOc4cccc(c3cnc2c(c1ccsc1)cnn2c3)c4)CCO5,vgfr2,1
+Cc3cc2c(F)c(Oc1ncnc(N)c1\C=N\OCCCO)ccc2[nH]3,vgfr2,1
+Nc4c(c3nc2ccc(N1CCOCC1)[nH]c2n3)c(O)nc5ccccc45,vgfr2,1
+CCn1ccnc1c6cc5nccc(Oc4ccc(NC(=O)N3CCN(c2ccccc2)C3=O)cc4F)c5s6,vgfr2,1
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+COc4ccc(NC(=O)Nc3ccc(Sc1ccnc2cc(OC)c(OC)cc12)cc3)cc4,vgfr2,1
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+COc1ccccc1Nc4cccc5cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc45,vgfr2,1
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+C5CN(CCOc4ccc(c3cnc2c(c1ccncc1)cnn2c3)cc4)CCO5,vgfr2,1
+CN6CCN(CC(=O)Nc1cccc2c1Cc3c2n[nH]c3c5csc(C#CCOc4ccccc4)c5)CC6,vgfr2,1
+Nc4ncnc5n(C1CCCC1)nc(c3cnc2[nH]ccc2c3)c45,vgfr2,1
+CCNC(=O)N3CCOc4cc(Oc1ccnc2cc(OC)c(OC)cc12)ccc34,vgfr2,1
+CNc4nccc(c1cccnc1Oc3cc(NC(=O)c2cccc(C(C)C)c2)ccc3C)n4,vgfr2,1
+COCCOCC#Cc5cc(c1n[nH]c4c1Cc3ccc(Cn2cncn2)cc34)cs5,vgfr2,1
+NC(=O)c2c(NC(=O)NCCCCN1CCCC1)snc2OCc3c(F)cc(Br)cc3F,vgfr2,1
+O=C(Nc2ccc(C1CCCCC1)cc2)c3cccnc3NCc4ccncc4,vgfr2,1
+CN(C)C(=O)c4cc3nccc(Oc2ccc(NC(=S)NC(=O)Cc1ccccc1)cc2F)c3s4,vgfr2,1
+COc5cc4c(Nc3ccc(c2nc1ccccc1s2)cc3)ncnc4cc5OCCCN6CCN(C)CC6,vgfr2,1
+Nc4c(c3nc2cc(N1CCOCC1)ccc2[nH]3)c(=O)[nH]c5ccccc45,vgfr2,1
+CN5CCN(CCCn3cc(c2cncc(c1ccsc1)c2)c4ccccc34)CC5,vgfr2,1
+CC(C)c3c(NC(=O)NCCCN1CCCCC1)cn4ncnc(Nc2ccc(C)c(O)c2)c34,vgfr2,1
+CCS(=O)(=O)c4ccc(OC)c(Nc3ncc(c2cccc(c1ccccn1)c2)o3)c4,vgfr2,1
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5cccc(N4CCOCC4)c5)n6)c7,vgfr2,1
+CN5CCN(C(=O)c4ccc3[nH]c(c2c(N)c1ccccc1[nH]c2=O)nc3c4)CC5,vgfr2,1
+COc3cccc(Nc2ncc(c1ccccc1)s2)n3,vgfr2,1
+COc4ccc(NC(=O)Nc3ccc(Oc1ncnc2cc(OC)c(OC)cc12)cc3)cc4,vgfr2,1
+CN(c2ccc1c(C)n[nH]c1c2)c4ccnc(Nc3cccc(S(N)(=O)=O)c3)n4,vgfr2,1
+C5CN(CCOc4ccc(c3cnc2c(c1ccsc1)cnn2c3)cc4)CCO5,vgfr2,1
+Nc3c(c2nc1ccccc1[nH]2)c(=O)[nH]c4ccccc34,vgfr2,1
+Nc4c(c3nc2cc(N1CCOCC1)ccc2[nH]3)c(O)nc5cnccc45,vgfr2,1
+ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,vgfr2,0
+ONC(=O)CCCCCCNC(=O)c2cn(c1ccccc1)c3ccccc23,vgfr2,0
+CCN(CC)Cc3ccc2cc(COC(=O)Nc1ccc(C(=O)NO)cc1)ccc2c3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2cccnc2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,vgfr2,0
+C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,vgfr2,0
+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,vgfr2,0
+ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,vgfr2,0
+ONC(=O)CCCCCCc3cnc(c2ccc(c1ccccc1)cc2)o3,vgfr2,0
+ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,vgfr2,0
+ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,vgfr2,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,vgfr2,0
+Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,vgfr2,0
+Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,vgfr2,0
+CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1Cc2ccc(F)cc2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CN(CCCc1ccccc1)Cc2ccccn2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,vgfr2,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCCc3ccccc3)c4,vgfr2,0
+ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1[nH]2)c3,vgfr2,0
+ONC(=O)c3ccc(c1cccc2ccccc12)cc3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1Cc2ccccc2)c3,vgfr2,0
+Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3C,vgfr2,0
+ONC(=O)\C=C\c2ccc(\C=N\OCc1ccc(N(=O)=O)cc1)cc2,vgfr2,0
+COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,vgfr2,0
+ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCCc2ccc1OCOc1c2)cc3,vgfr2,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCc3ccccc3)c4,vgfr2,0
+CN(C)c2ccc(C(=O)NCc1ccc(/C=C/C(=O)NO)cc1)cc2,vgfr2,0
+ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCCCCc1c[nH]c2ccccc12)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,vgfr2,0
+Cc2nc1ccccc1n2CCNCc3ccc(/C=C/C(=O)NO)cc3,vgfr2,0
+ONC(=O)\C=C\c3cccc(C(=O)c2cc1ccccc1o2)c3,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3ccc(c1cnnn1c2ccccc2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc(c2cc(CN1CCOCC1)on2)cc3,vgfr2,0
+ONC(=O)\C=C\c3ccc2c(=O)n(Cc1ccccc1)c(=O)c2c3,vgfr2,0
+ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,vgfr2,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c1cnnn1CC(O)c2cccc(Br)c2)c3,vgfr2,0
+ONC(=O)Cc3ccc(c2csc(NC(=O)Cc1ccccc1)n2)s3,vgfr2,0
+ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,vgfr2,0
+ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,vgfr2,0
+Oc4cc3ccc(C(=O)NCCCNC(=O)c2ccc1cc(O)c(O)cc1c2)cc3cc4O,vgfr2,0
+Oc4ccc3cc(C(=O)NCCCNC(=O)c2ccc1c(O)c(O)ccc1c2)ccc3c4O,vgfr2,0
+Oc3ccc(/C=C/C(=O)c2cccc(C(=O)\C=C\c1ccc(O)c(O)c1)c2)cc3O,vgfr2,0
+O[C@@H]2C[C@@](O)(C(O)=O)CC(OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H]2OC(=O)\C=C\c3ccc(O)c(O)c3,vgfr2,0
+Oc3c(C(=O)c2cccc(Cc1ccccc1)c2)ccc4cccnc34,vgfr2,0
+CC(=O)N4CCN(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23)CC4,vgfr2,0
+OC(=O)C(=O)\C=C(/O)c3cccc(OCc2cccc(COc1cccc(C(/O)=C/C(=O)C(O)=O)c1)c2)c3,vgfr2,0
+OC(=O)C(=O)\C=C(/O)c3cccc(OCc1ccccc1COc2cccc(C(/O)=C/C(=O)C(O)=O)c2)c3,vgfr2,0
+Oc3c(C(=O)c2cccc(Cc1ccccc1)c2)ncc4cccnc34,vgfr2,0
+OC(=O)c3ccc2ccc(C(=O)Nc1ccc(O)c(O)c1)nc2c3O,vgfr2,0
+Oc3nc(Cc1ccccc1)nc(C(=O)NCc2ccc(F)cc2)c3O,vgfr2,0
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+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N,vgfr2,0
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+CCCCCCc1ccc(c(c1)O)Oc2cccc(c2)N,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)N,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2,vgfr2,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCCC5,vgfr2,0
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccc2N(=O)=O,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2cccnc2,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ccccn2,vgfr2,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CCCCC5,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ccncc2,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2cnccn2,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2ncccn2,vgfr2,0
+CN(Cc1c2ccccc2cc3c1cccc3)C(=O)C4CC(=O)N(C4)C5CC6CCC5C6,vgfr2,0
+c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6,vgfr2,0
+CCCCCCc1ccc(c(c1)O)Oc2nc(cc(n2)OC)OC,vgfr2,0
+Cc1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,vgfr2,0
+c1ccc(cc1)C(=O)N2CCN(CC2)C3c4ccccc4-c5c3cccc5,vgfr2,0
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](NCc2cccc(c1ccc(C#N)cc1)c2)CN3C4=O)c5,vgfr2,0
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+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3/C=C/C(=O)N4CCOCC4,vgfr2,0
+CC(=O)N5CCCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5,vgfr2,0
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1[nH]ccc1c2)c(Cl)c3)CC4,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(NC1CCCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc1ccccc1OCc2ccccc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+OC(=O)C5CCCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)C5,vgfr2,0
+CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1[C@@H](C=C(O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,vgfr2,0
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+Clc4ccc(Sc3ccc(/C=C/C(=O)N2CCN(c1ccccn1)CC2)cc3Cl)c(Cl)c4,vgfr2,0
+CC(=O)N[C@@H]5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)C5,vgfr2,0
+CC(C)c1ccccc1Sc5ccc(c4cc(N3CCCC(c2nn[nH]n2)C3)ncn4)cc5C(F)(F)F,vgfr2,0
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3NCCCN4CCOCC4,vgfr2,0
+CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5,vgfr2,0
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1cc[nH]c1c2)c(Cl)c3)CC4,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(OC1CCCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](SCc2cccc(c1ccc(Br)cc1)c2)CN3C4=O)c5,vgfr2,0
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](OCc2cccc(c1ccc(Br)cc1)c2)CN3C4=O)c5,vgfr2,0
+CN4CCC(Nc3cccc(Sc2ccc(/C=C/C(=O)N1CCOCC1)c(C(F)(F)F)c2C(F)(F)F)c3)CC4,vgfr2,0
+Clc5cc(Cl)cc(N4C(=O)[C@@H]3C[C@H](Oc2ccc(c1ccc(Br)cc1)cc2)CN3C4=O)c5,vgfr2,0
+CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)C3[C@H](O)C[C@@]4(C)[C@@H]2CC=C1C(C[C@H](O)C(=O)C1(C)C)[C@]2(C)C(=O)C[C@]34C,vgfr2,0
+FC(F)(F)c4c(Sc1ccccc1OCc2cccnc2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCN(C(C)=O)CC2)c3)cc4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(OCc1ccccc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc1ccccc1OC2CCCCC2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+CC(C)c1ccccc1Sc4ccc(c3cc(N2CCN(C(C)=O)CC2)ncn3)cc4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(NC1CCOCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+FC(F)(F)c2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc4ccc3OCCOc3c4,vgfr2,0
+CC(C)c1ccccc1Sc4ccc(/C=C/C(=O)N3CCOC(c2nn[nH]n2)C3)cc4N(=O)=O,vgfr2,0
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+FC(F)(F)c4c(Sc2cccc(OCc1ccccn1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+Clc2cc(/C=C/C(=O)N1CCOCC1)ccc2Sc3ccccc3CN4CCN(C=O)CC4,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(OC1CCOCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(OCc1cccnc1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(NC1CCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2cc1[nH]c(O)nc1cc2Cl)c(Cl)c3)CC4,vgfr2,0
+CC(C)c1ccccc1Sc4ccc(c3ccnc(N2CCCC(C(O)=O)C2)c3)cc4C(F)(F)F,vgfr2,0
+CC(=O)N4CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c(Cl)c3Cl)CC4,vgfr2,0
+CC(C)c1ccccc1Sc4ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc4N(=O)=O,vgfr2,0
+FC(F)(F)c4c(Sc2cccc(NC1CCCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+OC(=O)C5CCN(C(=O)\C=C\c3ccc(Sc2ccc1OCCOc1c2)c4ccccc34)CC5,vgfr2,0
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+FC(F)(F)c4c(Sc2cccc(OC1CCSCC1)c2)ccc(/C=C/C(=O)N3CCOCC3)c4C(F)(F)F,vgfr2,0
+OC(CCc2cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c(Cl)c2)c3cccc(O)c3,vgfr2,0
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+OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c5c(Cl)cc4CN(C(=O)c3ccc2CCOc2c3)CCc4c5Cl,vgfr2,0
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+O=C(NCc1ccco1)c5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,vgfr2,0
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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCC(O)CC1)c2)n3)cc4,vgfr2,0
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+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCS(=O)(=O)CC1)cc2)n3)cc4,vgfr2,0
+O=C(N1CCCC1)c5ccc(Nc4nccc(c3cc2ccccc2s3)n4)cc5,vgfr2,0
+Fc1ccc4c(c1)c2c(=O)[nH]ccc2c5[nH]c(c3c(F)cccc3Cl)nc45,vgfr2,0
+CN4CCN(c3ccc(Nc2nccc(c1ccc(C(=O)NCC#N)cc1)n2)cc3)CC4,vgfr2,0
+O=C(NCC#N)c4ccc(c3ccnc(Nc2cccc(N1CCOCC1)c2)n3)cc4,vgfr2,0
+CN(C)CCNC(=O)c4ccc(Nc3nccc(c2cc1ccccc1s2)n3)cc4,vgfr2,0
+C[C@@H](Nc3cc(c1c(N)nn2cccnc12)ncn3)c4ccc(F)cc4,vgfr2,0
+CN4CCN(Cc3ccc(Nc2nccc(c1ccc(NS(C)(=O)=O)cc1)n2)cc3)CC4,vgfr2,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(N1CCC(O)CC1)cc2)n3)cc4,vgfr2,0
+Nc3n[nH]c4ccc(c2ccc(S(=O)(=O)N1CCOCC1)cc2)cc34,vgfr2,0
+Fc5cccc6[C@H](n3c(=O)[nH]c4cnc(n1cnc2ccc(C#N)cc12)nc34)CCOc56,vgfr2,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCCCC1)cc2)n3)cc4,vgfr2,0
+Cc1nccn1Cc5ccc(c4ccnc(Nc3ccc(N2CCOCC2)cc3)n4)cc5,vgfr2,0
+C[C@@H](Nc3nccc(n1cnc2ccncc12)n3)c4ccccc4,vgfr2,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCCC1)c2)n3)cc4,vgfr2,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2cccc(CN1CCOCC1)c2)n3)cc4,vgfr2,0
+CS(=O)(=O)Nc4ccc(c3ccnc(Nc2ccc(CN1CCOCC1)cc2)n3)cc4,vgfr2,0
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+CN4CCN(Cc3cccc(Nc2nccc(c1ccc(NS(C)(=O)=O)cc1)n2)c3)CC4,vgfr2,0
+Nc2nn1cccnc1c2c4cc(OCc3ccc(F)cc3)ncn4,vgfr2,0
+C[C@H](Nc3ccnc(n1cnc2cnccc12)n3)c4ccccc4,vgfr2,0
+CN6CCN(c5ccc(Nc4nc3cccc(c2ccc(C(=O)N1CCOCC1)c(C)c2)c3o4)cc5)CC6,vgfr2,0
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+CC(C)(C)NS(=O)(=O)c3ccc(c2ccc1[nH]nc(N)c1c2)c(Cl)c3,vgfr2,0
+Nc2nn1cccnc1c2c4cc(NCc3ccccn3)ncn4,vgfr2,0
+C[C@H](Nc3ccnc(n1cnc2ccncc12)n3)c4ccccc4,vgfr2,0
+O=c\3[nH]c2ccc(c1cccnc1)cc2c/3=C/c4ccc[nH]4,vgfr2,0
+COc4cc(c3ccnc(Nc2ccc(N1CCOCC1)cc2)n3)ccc4O,vgfr2,0
+C[C@H](Nc3nc(Nc2cc(C1CC1)[nH]n2)cnc3C#N)c4ccc(F)cn4,vgfr2,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NS(=O)(=O)c3ccccc3)cc45)c6ccccc6,vgfr2,0
+Fc1cccc(F)c1Cn4c(=O)[nH]c5cnc(n2cnc3ccc(C#N)cc23)nc45,vgfr2,0
+C[C@H](Nc4nc(n1cnc2ccncc12)nc5n(C)c(C(=O)NCCCN3CCOCC3)cc45)c6ccccc6,vgfr2,0
+NC(=O)Nc2sc(c1ccc(F)cc1)cc2C(N)=O,vgfr2,0
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+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)c(F)c1)cn2,vgfr2,0
+CC(=O)N3CCc1c([nH]c2ccc(C)cc12)C3c4c[nH]c5ccccc45,vgfr2,0
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+NC(=O)Nc3ccc(c2ccc(C1(C(F)(F)F)N=N1)cc2)cc3,vgfr2,0
+NC(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,vgfr2,0
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cc1)cc2F,vgfr2,0
+NS(=O)(=O)Nc2ccc(c1ccc(C(F)(F)F)cn1)cc2,vgfr2,0
+FC(F)(F)c1ccc3c(c1)[nH]c2ccccc23,vgfr2,0
+O[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,vgfr2,0
+CN(C1CCNCC1)C(=O)N3CC(c2cc(F)ccc2F)=CC3c4cccc(O)c4,vgfr2,0
+Cc5ccc(C(=O)N(CCN)C[C@H]4CC[C@H]3[C@H](c1ccccc1)Nc2ccc(C(F)(F)F)cc2[C@H]3O4)cc5,vgfr2,0
+N[C@@H](C1CC1)C(=O)N3CC(c2cc(F)ccc2F)=C[C@H]3c4cccc(O)c4,vgfr2,0
+Cc5ccc4[nH]c3C(c1cccc(O)c1)N(C(=O)CCN2CCCCC2)CCc3c4c5,vgfr2,0
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+C[C@@H]1Cc2cc(cc(c2O)Cl)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C,xiap,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)F,xiap,0
+CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Br,xiap,0
+CC(=O)OCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,xiap,0
+CC(=O)OCCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,xiap,0
+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cccc(c4s3)Cl,xiap,0
+CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3c[nH]nc3c4cc(c(cc4O)O)Cl,xiap,0
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+c1cc2c(c(c1)Cl)sc(n2)Sc3nc4c(ncnc4n3CCN5CCOCC5)N,xiap,0
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+CC(C)NC(=O)c1c(c(n[nH]1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC,xiap,0
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+CCCCn1c2c(c(ncn2)N)nc1Sc3nc4cncc(c4s3)Br,xiap,0
+CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC,xiap,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCN(C)C4=O)cc5,xiap,0
+O=C(Nc2nc1CCCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,xiap,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)CN(C)C4=O)cc5,xiap,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4C(=O)CCC4=O)cc5,xiap,0
+CC(=O)N1CCCC1c4cc3[nH]c(c2ccccn2)nc3cc4Oc5cccc(F)c5,xiap,0
+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2cccnn2)c3c4,xiap,0
+CS(=O)(=O)c4ccc(Oc3cc(OC1CCOC1)cc(C(=O)Nc2nccs2)c3)cc4,xiap,0
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+CS(=O)(=O)c1cccc(F)c1Oc4ccc3ncnc(Nc2ccccn2)c3c4,xiap,0
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+Cc4cnc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)cn4,xiap,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOCC4=O)cc5,xiap,0
+CC(C)Cc3csc(NC(=O)C(CC1CCOCC1)c2ccc(S(C)(=O)=O)cc2)n3,xiap,0
+O=C(Nc2nc1CCCc1s2)C(CC3CCOCC3)c5ccc(S(=O)(=O)C4CC4)cc5,xiap,0
+CC(C)Oc3cc(OCCc1ccccc1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,xiap,0
+CCS(=O)(=O)c4ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN(C)C(C)=O)cc4,xiap,0
+Cc3cnc(NC(=O)c2cc(Sc1nncn1C)ccc2N)s3,xiap,0
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+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCCC4=O)cc5,xiap,0
+CC(C)Oc3cc(OCC1CCCC1)cc(C(=O)Nc2ccc(C(O)=O)cn2)c3,xiap,0
+CCS(=O)(=O)c5ccc(Oc3cc2nc(c1ccccn1)[nH]c2cc3CN4CCOC4=O)cc5,xiap,0
+Cn4ccc(Nc2ncnc3ccc(Oc1ncccc1Br)cc23)n4,xiap,0
+Cc4nsc(Nc2ncnc3ccc(Oc1c(F)cccc1S(C)(=O)=O)cc23)n4,xiap,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc2cccc(Oc1ccccc1)c2)c3)c4c5)c6,xiap,0
+NCc6ccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Oc2ccccc2)c3)c4c5)cc6,xiap,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1c2ccccc2)c3)c4c5)c6,xiap,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1Nc2ccccc2)c3)c4c5)c6,xiap,0
+O=C(Cc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,xiap,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccc[nH]1)cc23)c4)Nc5ccccc5Oc6ccccc6,xiap,0
+CN(C)C(=O)c6cccc(c5cnc4[nH]cc(c3cccc(NC(=O)Nc1ccccc1OCc2ccccc2)c3)c4c5)c6,xiap,0
+Fc1cccc(F)c1C(=O)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc4CNCCc4c5)n6)c7,xiap,0
+O=C(Nc4cccc(c2c[nH]c3ncc(c1ccoc1)cc23)c4)Nc5ccccc5Oc6ccccc6,xiap,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(CCc3ccccc3)nc4c5)c67,xiap,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4nc(Cc3ccccc3Cl)[nH]c4c5)c67,xiap,0
+Fc6cccc(Nc5nccc(c3c(c2cccc(C(=O)Nc1c(F)cccc1F)c2)nc4ccccn34)n5)c6,xiap,0
+NCc5ccc(c4cnc3[nH]cc(c2cccc(NC(=O)Nc1cccc(Cl)c1)c2)c3c4)cc5,xiap,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4[nH]c(c3ccccc3)nc4c5)c67,xiap,0
+O=C(Nc6cccc(c2nc1sccn1c2c5ccnc(Nc4ccc(N3CCOCC3)cc4)n5)c6)Oc7ccccc7,xiap,0
+Nc6nccn7c(C2CC(N1CCCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+Fc1cccc(F)c1NC(=O)c7cccc(c3nc2ccccn2c3c6ccnc(Nc5ccc4OCCOc4c5)n6)c7,xiap,0
+CN7CCN(C6CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6)CC7,xiap,0
+CCCN5CCCC(c4ccc(Nc3nc(Nc1cc(F)ccc1C(N)=O)c2cc[nH]c2n3)c(OC)c4)C5,xiap,0
+CC6(O)CC(c4nc(c3ccc2ccc(c1ccccc1)nc2c3)c5c(N)nccn45)C6,xiap,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3n4[nH]c(=O)c5ccccc45)c6cc[nH]c6n7,xiap,0
+Nc6nccn7c(C2CC(N1CCSCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+Nc6nccn7c(C2CC(N1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+Nc6nccn7c(C2CC(N1CCCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+COc6cc5nc(Nc1cc(C)[nH]n1)nc(Nc4cccc(c3nc2ccccc2s3)c4)c5cc6OC,xiap,0
+Nc6nccn7c(C2CC(CN1CCOCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+Cc5cc(N2CCC(N1CCOCC1)CC2)cc6[nH]c(c4c(NC[C@@H](O)c3cccc(Cl)c3)cc[nH]c4=O)nc56,xiap,0
+CN(C)CCc6cccc(Nc5nccc(c3c(c2cccc(NC(=O)Cc1ccccc1)c2)nc4sccn34)n5)c6,xiap,0
+COc3cc2CCCN(C(=O)CN1CCCCC1)c2cc3Nc6nc(Nc4cccc(F)c4C(N)=O)c5cc[nH]c5n6,xiap,0
+O=C(Nc1ccccc1)Nc7cccc(c3nc2sccn2c3c6ccnc(Nc5ccc(N4CCOCC4)cc5)n6)c7,xiap,0
+Cc5cc(Nc4ccnc(Nc3cccc(c2nc1ccccc1s2)c3)n4)n[nH]5,xiap,0
+Cn6c(Cc1ccccc1)nc7cc(c4nn(C3CCC(N2CCOCC2)CC3)c5ncnc(N)c45)ccc67,xiap,0
+Nc6nccn7c(C2CC(N1CCC1)C2)nc(c5ccc4ccc(c3ccccc3)nc4c5)c67,xiap,0
+CCCN5CCC=C(c4ccc(Nc3nc(Nc1ccccc1C(N)=O)c2cc[nH]c2n3)c(OC)c4)C5,xiap,0
+CCCN5CCCC(c4ccc(Nc3nc(Nc1ccccc1C(N)=O)c2cc[nH]c2n3)c(F)c4)=C5,xiap,0
+FC(F)(F)c4cccc(Nc3ccnc(Nc2cccc(NC(=O)C1CC1)c2)n3)c4,xiap,0
+Nc6ncnc7n(C2CCC(N1CCOCC1)CC2)nc(c5ccc4CC(Cc3cccs3)=Cc4c5)c67,xiap,0
+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc7nc(Nc3ccccc3N4CCc5ccccc45)c6cc[nH]c6n7,xiap,0
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+COc2cc(N1CCN(C(C)C)CC1)ccc2Nc6nc(Nc4ccc3ncccc3c4)c5cc[nH]c5n6,xiap,0
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