diff --git "a/data/datasets/AD/Smiles_AD_2.csv" "b/data/datasets/AD/Smiles_AD_2.csv"
new file mode 100755--- /dev/null
+++ "b/data/datasets/AD/Smiles_AD_2.csv"
@@ -0,0 +1,112081 @@
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+O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCCCn3ccnc3)CC4,drd3,0
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+OC(=O)c5cn4c3C(NC(=O)Nc1ccccc1)c2ccccc2c3nc(O)c4n5,drd3,0
+O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCCN3CCCCC3)CC4,drd3,0
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+Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1c(Br)c(Br)sc1C(O)=O)c2=O,drd3,0
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+CC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,drd3,0
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+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccoc1)ccc2N)cc3)cc4OC,drd3,0
+C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,drd3,0
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+ONC(=O)\C=C\c4ccc(CNCCc2cn(CC1CC1)c3ccccc23)cc4,drd3,0
+ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,drd3,0
+Nc1ccccc1NC(=O)c4ccc(C(C(=O)Nc2ccccc2)C(=O)Nc3ccccc3)cc4,drd3,0
+ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,drd3,0
+ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,drd3,0
+ONC(=O)c3ccc(CNC(=O)c2ccc(c1ccccc1)cc2)cc3,drd3,0
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+ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,drd3,0
+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,drd3,0
+ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,drd3,0
+ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,drd3,0
+Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,drd3,0
+C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,drd3,0
+ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,drd3,0
+COC(=O)NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3,drd3,0
+ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,drd3,0
+ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,drd3,0
+ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,drd3,0
+ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,drd3,0
+ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,drd3,0
+Cc2[nH]c1ccccc1c2CCNCc3ccc(/C=C/C(=O)NO)cc3,drd3,0
+Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,drd3,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccccc1)nn2)c3,drd3,0
+CN4CCC(C(=O)N[C@@H](CCCCCC(C)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)CC4,drd3,0
+ONC(=O)\C=C\c3ccc(CNCCc2cc1ccccc1[nH]2)cc3,drd3,0
+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccsc1)ccc2N)cc3)cc4OC,drd3,0
+CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,drd3,0
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+Nc2ccc(c1cccs1)cc2NC(=O)c4ccc3nccnc3c4,drd3,0
+ON(CCCCCC(C(=O)Nc2ccc1ncccc1c2)C(=O)Nc4ccc3ncccc3c4)C=O,drd3,0
+ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,drd3,0
+ON(CCCCCC(C(=O)Nc2cnc1ccccc1c2)C(=O)Nc4cnc3ccccc3c4)C=O,drd3,0
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+ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,drd3,0
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+COc3ccc2[nH]cc(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3,drd3,0
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+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,drd3,0
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+Nc4nc(N)c3nc(CCc1cccc2ccccc12)cnc3n4,dyr,1
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+O=C2Cc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc(C(=O)NCCN2)c3c4)c5,fkb1a,0
+O=C(N1CCOCC1)c5cn(Cc2cncn2Cc4ccc3OCOc3c4)cc5c6cccc7ccccc67,fkb1a,0
+O=C3CN(Cc1ccccc1)Cc2cncn2Cc6ccc(C#N)c(Oc5ccc4cccc(N3)c4c5)c6,fkb1a,0
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+Cn1cncc1CN4CC(N(Cc2ccccn2)S(=O)(=O)c3ccccn3)Cc5cc(C#N)ccc45,fkb1a,0
+N#Cc6ccc(Cn1cncc1Cn4ccc5c(C#N)c(c2cccc3ccccc23)ccc45)cc6,fkb1a,0
+O=C2Nc5cccc6ccc(Oc4cc(Cn1cncc1CN[C@@H]2Cc3cccs3)ccc4C#N)cc56,fkb1a,0
+Cn1cncc1C(OCc3ccc(C#N)c(N2CCCC(O)C2)n3)c5ccc(C#N)c(c4ccccc4C(F)(F)F)c5,fkb1a,0
+O=C2Nc5cccc6ccc(Oc4cc(Cn1cncc1CN[C@@H]2Cc3ccccc3)ccc4C#N)cc56,fkb1a,0
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+O=C1CN3CCN1Cc5cc(Oc4cc(Cn2cncc2C3)ccc4C#N)ccc5CCC6CCCCC6,fkb1a,0
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+CN7CCN(C(=O)c4cn(Cc1cncn1Cc3ccc2OCOc2c3)cc4c5cccc6ccccc56)CC7,fkb1a,0
+C[C@H]2NC(=O)Cc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc(NC2=O)c3c4)c5,fkb1a,0
+Cn1cncc1C(N)(c2ccc(Cl)cc2)c4cc5CCCn6c(=O)cc(c3cccc(Cl)c3)c(c4)c56,fkb1a,0
+O=C(N1CCOCC1)c4cn(Cc2cncn2Cc3ccccc3)cc4c5cccc6ccccc56,fkb1a,0
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+O=C3Cc1cncn1Cc6ccc(C#N)c(Oc5ccc4cccc(NC(=O)[C@@H](Cc2ccccc2)N3)c4c5)c6,fkb1a,0
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+O=C(N3Cc1ccccc1N(Cc2c[nH]cn2)CC3Cc4ccccc4)c5cccc6ccccc56,fkb1a,0
+O=C2NCCCNCc1cncn1Cc5ccc(C#N)c(Oc4ccc3cccc2c3c4)c5,fkb1a,0
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+Oc4nc3c1ccccc1C2(CCNCC2)c3n5ccnc45,fkb1a,0
+OC(=O)CCCO/N=c3/c1ccccc1c4nc(O)c2nc(C(O)=O)cn2c34,fkb1a,0
+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(\C=N\OCc1ccccc1)c2)cc34,fkb1a,0
+OC(=O)c1ccccc1NCc2cc(N(=O)=O)cc3nc(O)c(O)nc23,fkb1a,0
+O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCC3CCCNC3)CC4,fkb1a,0
+CN1CCCC1CCNCCCCNCC4CCN(C(=O)Cc2cccc3ccccc23)CC4,fkb1a,0
+Oc4nc3c1ccccc1C2(CCNC2)c3n5ccnc45,fkb1a,0
+OC(=O)Cc1cccc2c1Cc4c2nc(O)c5nc(c3ccc(C(O)=O)cc3)cn45,fkb1a,0
+O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCCCn3ccnc3)CC4,fkb1a,0
+O=C(Cc1cccc2ccccc12)N4CCC(CNCCCCNCC3CCCN3)CC4,fkb1a,0
+COc3ccc(NC(=O)NCc1cc(N(=O)=O)cc2nc(O)c(O)nc12)cc3,fkb1a,0
+CCN(CC)Cc4cccc(\C=C\c2nc1ccc(F)cc1c(=O)n2c3ccccc3Cl)n4,fkb1a,0
+CC(C)S(=O)(=O)NC3Cc2ccc(c1cccc(NS(C)(=O)=O)c1)cc2C3,fkb1a,0
+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(C(F)(F)F)cc1)c2)cc34,fkb1a,0
+CCOC(=O)c4ccc(NC(=O)NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2C(F)(F)F)c3)cc4,fkb1a,0
+OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCC(c1ccccc1)CC2)c3)cc45,fkb1a,0
+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(C(F)(F)F)c(n2ccc(CNC(=O)Nc1ccc(N(=O)=O)cc1)c2)cc34,fkb1a,0
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+OC(=O)Cn4c(=O)c(=O)[nH]c5cc(N(=O)=O)c(n3ccc(CN2CCN(Cc1ccccc1)CC2)c3)cc45,fkb1a,0
+OC(=O)[C@@H]3C[C@H]2C[C@@H](Cn1cnc(C(O)=O)c1)CC[C@H]2CN3,fkb1a,0
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+N[C@@H](C[C@@H](C/C=C/c2ccc1ccccc1c2)C(O)=O)C(O)=O,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(O)=O)C(O)=O,fkb1a,0
+CN1CCCC15c2ccccc2c4nc(O)c3nccn3c45,fkb1a,0
+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CN1CCCCC1)c2)cc34,fkb1a,0
+NS(=O)(=O)c2cccc3c1[nH]c(=O)c(=O)[nH]c1cc(N(=O)=O)c23,fkb1a,0
+OC(=O)Cn3c(=O)c(=O)[nH]c4cc(N(=O)=O)c(n2ccc(CNCCCc1ccccc1)c2)cc34,fkb1a,0
+OC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,fkb1a,0
+Oc2nc1cc(N(=O)=O)c(N(=O)=O)cc1cc2NS(=O)(=O)C(F)(F)F,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(O)=O)C(O)=O,fkb1a,0
+CC(C)CCN3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,fkb1a,0
+CC1CCC=C(C[C@H](N)C(O)=O)c2c(O)noc12,fkb1a,0
+OC(=O)c4cn3c2Cc1cc(F)ccc1c2nc(O)c3n4,fkb1a,0
+N[C@@H](Cn2cc(F)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+CNC(=O)Nc1ccc2c(c1)C(CC(O)=O)c3c2nc(O)c4nccn34,fkb1a,0
+NC(Cc1c(O)noc1c3nnn(Cc2ccccc2)n3)C(O)=O,fkb1a,0
+CCOC(=O)c4cn3c2Cc1ccccc1c2nc(O)c3n4,fkb1a,0
+Cc3cn(C[C@H](N)C(O)=O)c(=O)n(Cc2cc(c1ccccc1)sc2C(O)=O)c3=O,fkb1a,0
+Cc2cn(C[C@H](N)C(O)=O)c(=O)n(Cc1ccccc1C(O)=O)c2=O,fkb1a,0
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+N[C@@H](Cn2cc(Br)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c2ccc(c1ccccc1)cc2)C(O)=O)C(O)=O,fkb1a,0
+N[C@@H](Cn2cc(I)c(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+CCOC(=O)c4cn3c2Cc1cc(NC(=O)NC)ccc1c2nc(O)c3n4,fkb1a,0
+N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O,fkb1a,0
+N[C@@H](Cn2ccc(=O)n(Cc1ccccc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+CCC(C)N3CCc2c(Br)cc1nc(O)c(O)nc1c2C3,fkb1a,0
+CCC(C)CN1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,fkb1a,0
+CC(C)c1ccc(\C=C\C[C@H](C[C@H](N)C(O)=O)C(O)=O)cc1,fkb1a,0
+CCC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,fkb1a,0
+CC(C)N1CCc3c(C1)c2nc(O)c(O)nc2cc3N(=O)=O,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(O)=O)C(O)=O,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(O)=O)C(O)=O,fkb1a,0
+N[C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(O)=O)C(O)=O,fkb1a,0
+N[C@H](Cn1c(=O)c(=O)[nH]c2ccccc12)C(O)=O,fkb1a,0
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+N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(O)=O)C(O)=O,fkb1a,0
+N[C@@H](Cn2cc(C(F)(F)F)c(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+N[C@@H](Cn1c(=O)[nH]c(=O)c2ccccc12)C(O)=O,fkb1a,0
+N[C@@H](Cn2ccc(=O)n(Cc1ccsc1C(O)=O)c2=O)C(O)=O,fkb1a,0
+NCc3ccn(c2cc1n(CC(O)=O)c(=O)c(=O)[nH]c1cc2N(=O)=O)c3,fkb1a,0
+ONC(=O)\C=C\c4ccc3c(=O)n([C@H](COC(=O)c1ccccc1)c2ccccc2)c(=O)c3c4,fkb1a,0
+N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3ccccc3c4ccc(NC(=O)CCCCCCC(=O)NO)cc4,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,fkb1a,0
+ONC(=O)c3ccc(CNC(=O)c2ccc1ccccc1c2)cc3,fkb1a,0
+Cn3cc(/C=C/C(=O)c1cccc2ccccc12)cc3/C=C/C(=O)NO,fkb1a,0
+ONC(=O)c4ccc(CN2[C@H](CCc1ccccc1)C(=O)Nc3ccccc23)cc4,fkb1a,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(CC(O)c1cccc(Br)c1)nn2)c3,fkb1a,0
+Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,fkb1a,0
+N[C@@H](Cc1ccccc1)C(=O)Nc2ccccc2c3ccc(NC(=O)CCCCCCC(=O)NO)cc3,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN3CCC(c1c[nH]c2ccccc12)CC3)cc4,fkb1a,0
+Nc2ccc(c1ccccc1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,fkb1a,0
+CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4,fkb1a,0
+Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2cccnc2)n3)cc4,fkb1a,0
+COc5ccc4[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)c4c5,fkb1a,0
+C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,fkb1a,0
+ONC(=O)c3ccc(CNC(=O)c1cccc2ccccc12)cc3,fkb1a,0
+CCC(C)[C@@H]4NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C4=O,fkb1a,0
+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cc3)cc4OC,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN1CCc2c(C1)[nH]c3ccccc23)cc4,fkb1a,0
+ON(CCCCCC(C(=O)Nc2cnc1ccccc1c2)C(=O)Nc4cnc3ccccc3c4)C=O,fkb1a,0
+Nc3cccc(c2csc(NC(=O)CCCCc1cc(C(=O)NO)no1)n2)c3,fkb1a,0
+ONC(=O)\C=C\c3ccc(CNCCCc1c[nH]c2ccccc12)cc3,fkb1a,0
+CNC(=O)C(=O)CCCCCCC(=O)Nc3nc(c2ccc1CCCCc1c2)cs3,fkb1a,0
+ONC(=O)CCCCC[C@@H]4NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC4=O,fkb1a,0
+Nc1ccccc1NC(=O)c4ccc(C(C(=O)Nc2ccccc2)C(=O)Nc3ccccc3)cc4,fkb1a,0
+ONC(=O)CCCCCNC(=O)C=c2c1ccccc1c3ccccc23,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN(CCOC(=O)NCc1ccoc1)CCc2c[nH]c3ccccc23)cc4,fkb1a,0
+ONC(=O)c4cnc(N3CCN(S(=O)(=O)c2ccc1ccccc1c2)CC3)nc4,fkb1a,0
+ONC(=O)c4ccc(CN2[C@H](Cc1ccccc1)C(=O)Nc3ccccc23)cc4,fkb1a,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,fkb1a,0
+ONC(=O)\C=C\c4ccc(CNCCn2c1ccccc1c3ccccc23)cc4,fkb1a,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(c1ccc(I)cc1)nn2)c3,fkb1a,0
+ON(CCCCCC(C(=O)Nc2ccc1ncccc1c2)C(=O)Nc4ccc3ncccc3c4)C=O,fkb1a,0
+ONC(=O)c3cc(CCCCC(=O)Nc2cnc1ccccc1c2)on3,fkb1a,0
+ONC(=O)\C=C\c3ccc(CNCCc1coc2ccccc12)cc3,fkb1a,0
+ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,fkb1a,0
+ONC(=O)CCCCCC(Oc2cccc(Oc1ccccc1)c2)C(=O)Nc3ccccc3,fkb1a,0
+ONC(=O)\C=C\c3ccc(CNCc2cc1ccccc1[nH]2)cc3,fkb1a,0
+Nc2ccc(c1cccs1)cc2NC(=O)c4ccc(CNC(=O)OCc3cccnc3)cc4,fkb1a,0
+ONC(=O)\C=C\c4ccc(CNCCCn2c1ccccc1c3ccccc23)cc4,fkb1a,0
+ONC(=O)\C=C\c3ccc(CNCc1c[nH]c2ccccc12)cc3,fkb1a,0
+ONC(=O)\C=C\c4ccc(CNC(=O)c3ccc(N2CCN(Cc1cccnc1)CC2)cc3)cc4,fkb1a,0
+CN4CCC(C(=O)N[C@@H](CCCCCC(C)=O)c3ncc(c2ccc1ccccc1c2)[nH]3)CC4,fkb1a,0
+Nc1ccccc1NC(=O)c4ccc(CNc3nccc(c2ccn[nH]2)n3)cc4,fkb1a,0
+CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(c2ccccc2)cs3,fkb1a,0
+ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,fkb1a,0
+COc4ccc(NCc3ccc(C(=O)Nc2cc(c1cccs1)ccc2O)cc3)cc4OC,fkb1a,0
+Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,fkb1a,0
+CC(C)(CCc1ccccc1)C(=O)Nc2ccc(C(=O)NO)cc2,fkb1a,0
+CCN4CCC[C@@H](n2c(C)c(Cc1ccccc1)nc2c3cccc(/C=C/C(=O)NO)c3)C4,fkb1a,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2C3CCCCC3)c4,fkb1a,0
+C[C@@H](c1ccccc1)n3c(c2cccc(/C=C/C(=O)NO)c2)nc4ccccc34,fkb1a,0
+CC(C)C[C@H]3CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3,fkb1a,0
+COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2,fkb1a,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2c3ccccc3)c4,fkb1a,0
+ONC(=O)COc4ccc3C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)OCc2ccccc2)Cc3c4,fkb1a,0
+Cc3c(c1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCc4ccccc4,fkb1a,0
+Cc3c(Cc1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCc4ccccc4,fkb1a,0
+Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3c4ccccc4,fkb1a,0
+Cc3c(Cc1ccccc1)nc(c2cccc(/C=C/C(=O)NO)c2)n3CCN4CCOCC4,fkb1a,0
+CC(C)N4CCC[C@@H](n2c(c1cccc(/C=C/C(=O)NO)c1)nc(C)c2c3ccccc3)C4,fkb1a,0
+CCN4CCC[C@@H](n2c(C)c(c1ccccc1)nc2c3cccc(/C=C/C(=O)NO)c3)C4,fkb1a,0
+ONC(=O)CCCCCCC(=O)Nc3cccc(c2cn(Cc1ccc(F)cc1)nn2)c3,fkb1a,0
+Cc3nc(Cc1ccccc1)n(CCc2ccccc2)c3c4cccc(/C=C/C(=O)NO)c4,fkb1a,0
+ONC(=O)\C=C\c4cccc(c2nc1ccccc1n2CCCc3ccccc3)c4,fkb1a,0
+Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCN2CCOCC2)c3c4ccccc4,fkb1a,0
+CC(C)n2c(c1cccc(/C=C/C(=O)NO)c1)nc3ccccc23,fkb1a,0
+CC(C)C[C@H]3CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(O)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N3,fkb1a,0
+Cc3nc(c1cccc(/C=C/C(=O)NO)c1)n(CCc2ccccc2)c3Cc4ccccc4,fkb1a,0
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+Clc5ccc4C(=C2CCN(C(\NC#N)=N\Cc1cccn(=O)c1)CC2)c3ncccc3CSc4c5,fnta,1
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+N[C@@H](CS)C(=O)Nc4ccc(NC(=O)Cc1cccc2ccccc12)c(C(=O)c3ccccc3)c4,fnta,1
+O=C(CCc1cncn1Cc2ccc(C#N)cc2)N5CCC(C#N)=C(c3cccc4ccccc34)C5,fnta,1
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+COc5ccc4N(CC(=O)N[C@H]1CCCN(C(N)=N)C1O)C(=O)[C@@H](NS(=O)(=O)c3ccc2ccccc2c3)CCc4c5,fpps,0
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+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2OCC(=O)Nc2c3,fpps,0
+CC(CCc1ccccc1)Nc4c(F)c(Oc2cccc(C(N)=N)c2)nc(Oc3ccc(N(C)C)cc3C(O)=O)c4F,fpps,0
+Oc3c(c2cccc(CNC(=O)Nc1cccnc1)c2)cccc3c5cc4c[nH]ccc4n5,fpps,0
+OC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5ccccc5,fpps,0
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+CO[C@H]3C[C@@](O)(Cc1ccccc1)C(=O)N4C(C(=O)NCc2ccc(C(N)=N)cc2)CC[C@@H]34,fpps,0
+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCCc2ccccc2Cl)c3=O)cc4,fpps,0
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+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCc2ccccc2)c3=O)cc4,fpps,0
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+OCC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5cccnc5,fpps,0
+ON(Cc1ccccc1)C(=O)NCc5cccc(c4cccc(c3cc2c[nH]ccc2n3)c4O)c5,fpps,0
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2C(N)=O)c3,fpps,0
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+NC(=N)c5ccc4ccc(CN(CCC[n+]1cc[nH]c1)C(=O)c2cccc3ccccc23)cc4c5,fpps,0
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+NC(=N)NCCC[C@H](NC(=O)[C@@H]3CCC2CC[C@@](N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5,fpps,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(NC(=O)c3cccc(Oc2ccccc2)c3)cc4,fpps,0
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+O[C@H]1CCC[C@@H]1N5CCC(c3[nH]nc(c2ccc(Cl)cc2)c3c4ccncn4)CC5,mk14,1
+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccc(C#N)cc1)ccc2C)c3c4C)c5ccccc5,mk14,1
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+C[C@H](NC(=O)c4cn3ncnc(Nc2cc(NC(=O)c1ccncc1)ccc2C)c3c4C)c5ccccc5,mk14,1
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+CC(C)(C)c4cc(NC(=O)Nc1ccccc1)n(c3cccc(CNC(=O)C2CCCC[C@H]2C(O)=O)c3)n4,mk14,1
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+Cc4ccc(Nc2c(C(N)=O)cnc3cc(c1ccc(S(C)(=O)=O)cc1)ccc23)cc4C,mk14,0
+C[C@H](Nc1cncc(Br)c1)c3cccc(NC(=O)c2cncc(C)c2)c3,mk14,0
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+CN(c4cccc(C(=O)Nc3ccc(C)c(NC(=O)c2ccc1ncccc1c2)c3)c4)S(C)(=O)=O,mk14,0
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+N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(O)=O)C(O)=O,pur2,0
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+ONC(=O)\C=C\c4ccc3c(=O)n([C@H](COC(=O)c1ccccc1)c2ccccc2)c(=O)c3c4,pur2,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCCCC3)cc4,pur2,0
+C[C@H]3CN(c2ccc(C(=O)Nc1ccccc1N)cn2)CCN3C(=O)OCc4ccccc4,pur2,0
+ONC(=O)\C=C\c2ccc(C(=O)N/N=C/c1ccc(O)c(O)c1O)cc2,pur2,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)C3CCOCC3)cc4,pur2,0
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+Nc2ccc(c1ccccc1)cc2NC(=O)c5ccc(N4CCC3(CCNC3)CC4)nc5,pur2,0
+C[C@H]4CN(c3ccc(C(=O)Nc2cc(c1ccccc1)ccc2N)cn3)CCN4C(=O)OCc5ccccc5,pur2,0
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+ONC(=O)CCCCCCC(=O)Nc3cccc(n2cc(C1CCCCC1)nn2)c3,pur2,0
+ONC(=O)\C=C\c4ccc(CN(CCc1c[nH]c2ccccc12)Cc3ccccc3)cc4,pur2,0
+ONC(=O)\C=C\c3ccc2c(=O)n(CCc1ccccc1)c(=O)c2c3,pur2,0
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+ON(CCCCCC(C(=O)Nc2ccc1ncccc1c2)C(=O)Nc4ccc3ncccc3c4)C=O,pur2,0
+ONC(=O)\C=C\c3ccc(CNC(=O)c2ccc(N1CCCC1)cc2)cc3,pur2,0
+ONC(=O)\C=C\c4ccc(CNCCc2c[nH]c3ccc(OCc1ccccc1)cc23)cc4,pur2,0
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+ONC(=O)CCCCCCc3ncc(c2ccc(c1ccc(Cl)cc1)cc2)o3,pur2,0
+ONC(=O)\C=C\c3ccc(NCCCc1c[nH]c2ccccc12)cc3,pur2,0
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+Fc5ccc(N3[C@@H]2CCN(CCCC(=O)c1ccc(F)cc1)C[C@H]2c4cc(F)ccc34)cc5,rock1,0
+O=C(NCCCCN3CCC(N(Cc1ccccc1)c2ccccc2)CC3)c5ccc4ccccc4c5,rock1,0
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+COc2ccc(c1ccccc1)cc2NNCc4cnc3nc(N)nc(N)c3c4C,rock1,0
+Nc5nc(N)c4nc(Cn2c1ccccc1ccc3cc(OCCCC(O)=O)ccc23)cnc4n5,rock1,0
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+Cc3c(CNc2ccc1ccccc1c2)cnc4nc(N)nc(N)c34,rock1,0
+COc3cc(C(C)C#Cc1c(C)nc(N)nc1N)cc(c2cc(C)cc(C)c2)c3,rock1,0
+COc2cc(c1ccccc1)ccc2NCc4cnc3nc(N)nc(N)c3c4C,rock1,0
+Cc4c(CNC2c1ccccc1c3ccccc23)cnc5nc(N)nc(N)c45,rock1,0
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+COc2ccc(c1ccccc1)cc2NCc4cnc3nc(N)nc(N)c3c4C,rock1,0
+CCc3c(Sc2ccc1ccccc1c2)[nH]c4nc(N)nc(N)c34,rock1,0
+CC1(C)N=C(N)N=C(N)N1c4cccc(COc2cccc3ccccc23)c4,rock1,0
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+Nc5nc(N)c4nc(CN2c1ccccc1CCc3ccccc23)cnc4n5,rock1,0
+CC1(C)N=C(N)N=C(N)N1c3cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c3,rock1,0
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+Nc5nc(N)c4nc(Cn2c1ccccc1c3ccccc23)cnc4n5,rock1,0
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+Clc5cc(Nc3ncnc4ccc(c2ccc(CN1CCS(=O)CC1)o2)cc34)ccc5OCc6ccccc6,rock1,0
+Fc6cccc(COc5ccc(Nc3ncnc4sc(c2ccc(CNCc1ccccc1)o2)cc34)cc5Cl)c6,rock1,0
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+CO[C@H]2[C@@H](N(C)Cc1ccccc1)C[C@@H]6O[C@@]2(C)n8c3ccccc3c9c4CNC(=O)c4c7c5ccccc5n6c7c89,rock1,0
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+CC(=O)Nc4cccc(C#Cc1cncnc1Nc3ccc(OCc2cccc(F)c2)c(Cl)c3)c4,rock1,0
+Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNCC(=O)C1)c23)ccc45)c6,rock1,0
+Fc5cccc(COc4ccc(Nc2ncnc3cc(c1cccs1)sc23)cc4Cl)c5,rock1,0
+Clc5cc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)ccc5OCc6ccccn6,rock1,0
+Cc6cc(Oc5ccc(Nc3ncnc4cc(C#C[C@@H]2C[C@@H](OC(=O)N1CCOCC1)CN2)sc34)cc5Cl)no6,rock1,0
+Brc5cccc(Nc3ncnc4ccc(NC(=O)\C=C\CN2CCC(N1CCCCC1)CC2)cc34)c5,rock1,0
+O[C@H]6CNCCN(Cc4ccn5ncnc(Nc3ccc2n(Cc1cccc(F)c1)ncc2c3)c45)C6,rock1,0
+CCOc5cc4ncc(C#N)c(Nc3ccc(O[C@@H]1CCc2ccccc12)c(Cl)c3)c4cc5NC(=O)\C=C\CN(C)C,rock1,0
+Nc4ncnc(Nc3ccc2n(Cc1cccc(F)c1)ncc2c3)c4\C=N\N5CCCCC5,rock1,0
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+CS(=O)(=O)CCNCc5ccc(c4ccc3ncnc(Nc2ccc(OCc1cccc(F)c1)c(Cl)c2)c3c4)o5,rock1,0
+Fc6cccc(Cn4ncc5cc(Nc2ncnn3ccc(CN1CCNC(=O)C1)c23)ccc45)c6,rock1,0
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+Cc5cc(c4cc(c1ccccc1)cc(N3CCC(Cc2ccccc2)CC3)n4)ccc5O,rock1,0
+Oc6ccc5c(ccc4cc1ccc(O)cc1c(c3ccc(OCCN2CCCCC2)cc3)c45)c6,rock1,0
+CN(Cc1cccc2ccccc12)c5cc(c3ccccc3)cc(c4ccc(O)c(C)c4)n5,rock1,0
+Oc2ccc1C4=C(CCc1c2)c3ccc(O)cc3C4c6ccc(OCCN5CCCCC5)cc6,rock1,0
+Oc5ccc(C3CN(S(=O)(=O)c1cccc2ccccc12)Cc4cc(O)ccc34)cc5,rock1,0
+C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)c6ccc5COCc5c6,rock1,0
+CC4=C(c1ccc(O)cc1)C3(Cc2ccccc2C3)c5ccc(O)cc45,rock1,0
+C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)C#CCCCCC#Cc6cccc7c(=O)cc(c5ccccc5)oc67,rock1,0
+Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCCCC5)cc6,rock1,0
+Oc6ccc5c4[C@@H](c2ccc(OCCN1CCCCC1)cc2)Oc3c(F)cc(F)cc3c4ccc5c6,rock1,0
+CN5CCC(c4ccc(C2N(c1cccc(O)c1)CCc3cc(O)ccc23)cc4)CC5,rock1,0
+OC(CCN1CCCCC1)c6ccc(c4c2cc(O)ccc2cc5sc3cc(O)ccc3c45)cc6,rock1,0
+COc1ccccc1c3[nH]c2ccccc2c3C#C[C@]7(O)CC[C@H]6[C@@H]5CCc4cc(O)ccc4[C@H]5CC[C@@]67C,rock1,0
+Oc6ccc5c(c1cccc2ccccc12)c(C(=O)c4ccc(c3ccccc3)cc4)oc5c6,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@@H]4c6cccc(OCCN5CCCCC5)c6,rock1,0
+Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(S(=O)(=O)c4ccc3ccccc3c4)CCc5c6,rock1,0
+Oc4ccc3C(c2ccc(OCCN1CCCCC1)cc2)c5c(Cc3c4)ccc6cc(O)ccc56,rock1,0
+Oc6ccc5C3=C(c2ccc(OCCN1CCCCC1)cc2)C(=O)CCC3(Cc4ccccc4)Cc5c6,rock1,0
+Oc6ccc5c(C(=O)c2ccc(OCCN1CCCCC1)cc2)c(c4ccc(c3ccccc3)cc4)sc5c6,rock1,0
+Oc6cccc(N2CCc1cc(O)ccc1C2c5ccc(N4CCN(C3CCCC3)CC4)cc5)c6,rock1,0
+CC4=C(c1ccc(O)cc1)[C@H](c3ccc(OCCN2CCCCC2)cc3)Oc5cc(O)ccc45,rock1,0
+CC5=C3c2ccc1[nH]ncc1c2CC3(Cc4ccc(F)cc4)CCC5=O,rock1,0
+Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCC5)cc6,rock1,0
+Cn5cc([C@]4(O)CC[C@H]3[C@@H]2CCc1cc(O)ccc1[C@H]2CC[C@@]34C)nn5,rock1,0
+Oc4ccc(c3cc(c1ccc(O)cc1)cc(c2ccc(O)cc2)c3)cc4,rock1,0
+Oc5ccc(C4=C(c2ccc(OCCN1CCCCC1)cc2)c3ccc(O)cc3C4)cc5,rock1,0
+CC4=CC(C)(C)Nc5ccc3c1ccccc1o\c(=C/c2ccccc2C)c3c45,rock1,0
+Oc6ccc3c(CN(c2ccc(OCCN1CCCCC1)cc2)c4c3ccc5cc(O)ccc45)c6,rock1,0
+Oc2ccc1C4=C(COc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCOCC5)cc6,rock1,0
+CC[C@@]14CCC(=O)C(C(F)(F)F)=C1c3ccc2[nH]nc(F)c2c3C4,rock1,0
+Oc6ccc5C3=C(c2ccc(OCCN1CCOCC1)cc2)C(=O)CCC3(Cc4ccccc4)Cc5c6,rock1,0
+Oc5ccc4c(Oc2ccc(OCCN1CCCCC1)cc2)c(C3CCS(=O)(=O)CC3)ccc4c5,rock1,0
+Oc6ccc5C(c3ccc(N2CCN1CCCCC1C2)cc3)N(c4ccccc4)CCc5c6,rock1,0
+CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccc3)CC4)n5,rock1,0
+OC(CCN1CCCCC1)c6ccc(C4c2ccc(O)cc2Cc5sc3cc(O)ccc3c45)cc6,rock1,0
+Oc6ccc5C(c2ccc(OCCN1CCCC1)cc2)N(S(=O)(=O)c3cccc4ccccc34)CCc5c6,rock1,0
+CC(C)N5CCN(c4ccc(C2N(c1cccc(O)c1)CCc3cc(O)ccc23)cc4)CC5,rock1,0
+CN(Cc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,rock1,0
+Oc6ccc5C(c3ccc(N2CCN(C1CCCCC1)CC2)cc3)N(c4cccc(O)c4)CCc5c6,rock1,0
+CC(O)c1ccc5c(c1)c(c3ccc(OCCN2CCCCC2)cc3)cc4cc(O)cc(C)c45,rock1,0
+Oc2ccc1C4=C(CCCOc1c2)c3ccc(O)cc3OC4c6ccc(OCCN5CCCCC5)cc6,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@@H]4c6ccc(OCCN5CCCCCC5)cc6,rock1,0
+CN(CCc1ccccc1)c4cc(c2ccccc2)cc(c3ccc(O)c(C)c3)n4,rock1,0
+Oc5ccc(C4=C(C(=O)c2ccc(OCCN1CCCCC1)cc2)c3ccc(O)cc3CC4)cc5,rock1,0
+Oc6ccc1c(CCC15C=C(c3ccc(OCCN2CCCCC2)cc3)c4cc(O)ccc45)c6,rock1,0
+CC5=C3c2ccc1[nH]nnc1c2CC3(Cc4ccc(F)cc4)CCC5=O,rock1,0
+CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(Cc3ccccn3)CC4)n5,rock1,0
+C[C@]34CC[C@H]1[C@@H](CCc2cc(O)ccc12)[C@@H]3CC[C@@]4(O)C#Cc5ccc(N)cc5,rock1,0
+C[C@]12CCC4C(C1CC[C@@H]2O)[C@H](Sc3ccc(/C=C/C(O)=O)cc3)Cc5cc(O)ccc45,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6cccc(OCCN5CCCCC5)c6,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6ccc(OCCN5CCCCCC5)cc6,rock1,0
+CN5CCN(c4nc(NCCCc1ccccc1)nc(NC3CCc2cc(O)ccc2C3)n4)CC5,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6ccc(OCCCN5C(=O)CCC5=O)cc6,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6ccc(OCCN5CCCC5)cc6,rock1,0
+CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(C(=O)N3CCOCC3)CC4)n5,rock1,0
+CN(CCCc1ccc(Cl)cc1)c5nc(NCCc2ccc(O)cc2)nc(N4CCN(c3ccccc3)CC4)n5,rock1,0
+CC5=C3c2ccc1[nH]ncc1c2CC3(Cc4ccccc4F)CCC5=O,rock1,0
+Oc2ccc1C4=C(CCOc1c2)c3ccc(O)cc3O[C@H]4c6ccc(OCCN5CCOCC5)cc6,rock1,0
+NC(=O)c4ccc(C2=C(c1ccc(O)cc1)Cc3cc(O)ccc23)cc4,rock1,0
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+Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C3CCCC3)CC4)cc5)cc6,rock1,0
+Oc6ccc(C2=Cc1cc(O)ccc1C25C(=O)c4ccc(OCCN3CCCCC3)cc4C5=O)cc6,rock1,0
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+Fc2cc(n1ccccc1=O)ccc2N5CCCC(NS(=O)(=O)c4ccc3cc(Cl)ccc3c4)C5=O,rock1,0
+Fc2cc(c1ccncc1)ccc2N5CCC(NS(=O)(=O)c4ccc3cc(Cl)ccc3c4)C5=O,rock1,0
+CN(c1ccncc1)c6ccc(c5ccc4c(C(N)=O)nn(c3ccc2onc(N)c2c3)c4c5F)c(F)c6,rock1,0
+Nc6noc7ccc(n5nc(C(F)(F)F)c4NCN(c3ccc(c1ccccc1CN2CC[C@@H](O)C2)cc3)C(=O)c45)cc67,rock1,0
+NC(=O)c6nn(c2cccc(c1n[nH]c(=O)[nH]1)c2)c7C(=O)N(c5ccc(c3ccccc3CN4CCCC4)cc5)CCc67,rock1,0
+O[C@H](CS(=O)(=O)c2ccc1cc(Cl)ccc1c2)C(=O)N5CCC(N4Cc3ccccc3C4=O)CC5,rock1,0
+Fc2cc(c1cccnc1C#N)ccc2N5CCC(NS(=O)(=O)c4ccc3cc(Cl)ccc3c4)C5=O,rock1,0
+OC(=O)C5CCN(c4cccc(c3ccc(C(=O)Nc1ccc(Cl)cc1C(=O)Nc2ccc(Cl)cn2)cc3)c4)CC5,rock1,0
+CS(=O)(=O)c1ccccc1c5ccc(N4CCCC(NS(=O)(=O)c2cccc3cc(Cl)ccc23)C4=O)c(F)c5,rock1,0
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+Cc4ncc5CN(N3CCN(C(=O)CCS(=O)(=O)c2ccc1cc(Cl)ccc1c2)CC3)C(=O)n45,rock1,0
+C[N+]6(Cc1ccccc1c5ccc(NC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5)CCOCC6,rock1,0
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+NC(=N)c6ccc5[nH]cc(C(CCc1ccccc1)C(=O)Nc4ccc(n2cnc3ccccc23)cc4F)c5c6,rock1,0
+COc5ccc4N(CC(=O)N[C@H]1CCCN(C(N)=N)C1O)C(=O)[C@@H](NS(=O)(=O)c3ccc2ccccc2c3)CCc4c5,rock1,0
+Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2Cn3ccnc3)cc4F)cc56,rock1,0
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+CS(=O)(=O)c1ccccc1c6ccc5N(C(=O)C2CC(C(F)(F)F)=NN2c4ccc3onc(N)c3c4)CCc5c6,rock1,0
+Nc4noc5ccc(n1nnnc1C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3F)cc45,rock1,0
+Fc2cc(C(=N)N1CCCCC1)ccc2NC(=O)c3cc(C(F)(F)F)nn3c5ccc4cc(Cl)ccc4c5,rock1,0
+CN(C)Cc1ccccc1c6ccc(N5CCc4c(C(F)(F)F)nn(c3cccc(c2n[nH]c(=O)[nH]2)c3)c4C5=O)cc6,rock1,0
+CN(C)Cc1ccccc1c6ccc(N5CCCc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4C5=O)cc6,rock1,0
+CN1CCN=C1c6ccc(C(=O)N4CCN(S(=O)(=O)c3cc2cc(Cl)ccc2[nH]3)CC4CC(=O)N5CCCC5)cc6,rock1,0
+Fc2cc(C(=N)N1CCCC1)ccc2NC(=O)c3cc(C(F)(F)F)nn3c5ccc4cc(Cl)ccc4c5,rock1,0
+CN(C)Cc1ccccc1c6ccc(N5CC=Cc4c(C(F)(F)F)nn(c3ccc2onc(N)c2c3)c4C5=O)cc6,rock1,0
+NC(=N)c6ccc5ccn(C(Cc1ccccc1)C(=O)Nc4ccc(n2cnc3ccccc23)cc4F)c5c6,rock1,0
+NC(=O)c5nn(c2ccc1onc(N)c1c2)c6c(F)c(c4ccc(N3CCCCC3=O)cc4F)ccc56,rock1,0
+Nc6noc7ccc(n5nc(C(F)(F)F)c4CCN(c3ccc(c1ccccc1CN2CC[C@@H](O)C2)cc3)C(=O)c45)cc67,rock1,0
+NC(=N)c5cccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2cnc3cc(N(=O)=O)ccc23)cc4F)c5,rock1,0
+NC(=O)c7cc(C(=O)N3CCc4cc(c1ccccc1CN2CCCC2)ccc34)n(c6ccc5onc(N)c5c6)n7,rock1,0
+CN5CCc4nc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c3ccc2cc(Cl)ccc2c3)sc4C5,rock1,0
+NC(=N)c5cccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(n2cnc3cccnc23)cc4F)c5,rock1,0
+Clc5ccc(NC(=O)C[C@@H](NC(=O)c3ccc(c1ccccc1CN2CCOCC2)cc3)C(=O)N4CCCCC4)nc5,rock1,0
+CC(=N)N4CCC(Oc3ccc(NCc2ccc1ccc(C(N)=N)cc1c2)cc3N(=O)=O)CC4,rock1,0
+CC(N1CCCCC1)c5ccc(N4CC[C@H](NS(=O)(=O)c3ccc2cc(Cl)ccc2c3)C4=O)c(F)c5,rock1,0
+CN5CCc4nc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c3cc2ccc(Cl)cc2cn3)sc4C5,rock1,0
+CS(=O)(=O)c1ccccc1c5ccc(CC(=O)c2cc(C(F)(F)F)nn2c4ccc3onc(N)c3c4)c(F)c5,rock1,0
+Fc2cc(n1cccn1)ccc2N5CCC(NS(=O)(=O)c4ccc3cc(Cl)ccc3c4)C5=O,rock1,0
+Nc5noc6ccc(n1nc(C(F)(F)F)cc1C(=O)Nc4ccc(c2ccccc2CNC3CCCC3)cc4F)cc56,rock1,0
+NC(=N)c5ccc4[nH]cc(C(Cc1ccccc1)C(=O)Nc3ccc(c2ccccc2S(N)(=O)=O)cc3)c4c5,rock1,0
+CN1CCN=C1c5ccc(C(=O)N4CCN(S(=O)(=O)c3cc2cc(Cl)ccc2[nH]3)CC4)cc5,rock1,0
+CN5CCc4nc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c3cc2ccc(Cl)cc2nn3)sc4C5,rock1,0
+CS(=O)(=O)c1ccccc1c5ccc(N4CCC(NS(=O)(=O)c3cc2ccc(Cl)cc2o3)C4=O)c(F)c5,rock1,0
+Cc4nc3c(C(F)(F)F)nn(c2ccc1onc(N)c1c2)c3c(=O)n4c7ccc(c5ccccc5CNCC6CC6)cc7,rock1,0
+CN5CCc4nc(C(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)CC[C@@H]1NC(=O)c3cnc2cc(Cl)ccc2c3)sc4C5,rock1,0
+NC(=O)c6cc(C(=O)N2CCc3cc(n1ccccc1=O)ccc23)n(c5ccc4onc(N)c4c5)n6,rock1,0
+CN6CCc5nc(C(=O)N[C@@H]2C[C@@H](C(=O)N1CCCC1)CC[C@@H]2NC(=O)c4cc3cc(Cl)ccc3[nH]4)sc5C6,rock1,0
+Cc5cc(C(=O)Nc2ccc(C(=O)N1CCCC1)cc2)n(c4ccc3cc(Cl)ccc3c4)n5,rock1,0
+CN1CCN=C1c6ccc(C(=O)N4CCN(S(=O)(=O)c3cc2cc(Cl)ccc2[nH]3)CC4CC(=O)N5CCC5)cc6,rock1,0
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)[C@@H](O)Cc1ccccc1)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,rock1,0
+Nc4[nH]ccc5nc(c3cc(C(O)=O)cc(c2cccc(CNC(=O)[C@@H](O)Cc1ccccc1)c2)c3O)cc45,rock1,0
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1c(F)cccc1F)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,rock1,0
+CC(C)(C(O)=O)c5cc(c2cccc(CNC(=O)Nc1ccc(C(O)=O)cc1)c2)c(O)c(c4cc3c(N)[nH]ccc3n4)c5,rock1,0
+Oc3c(c2cccc(CNC(=O)NCCc1ccccc1)c2)cccc3c5cc4c[nH]ccc4n5,rock1,0
+OCC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5ccccc5,rock1,0
+Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1ccccc1)c2)c3O)cc4n5,rock1,0
+OC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5ccccc5,rock1,0
+COc5ccc(CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c3cccc4ccccc34)cc5OC,rock1,0
+ON(Cc1ccccc1)C(=O)NCc5cccc(c4cccc(c3cc2c[nH]ccc2n3)c4O)c5,rock1,0
+Cc4cccc(NC(=O)Cc3cc(C(CC(O)=O)C(O)=O)cc(c2nc1cc(C(N)=N)ccc1[nH]2)c3O)c4,rock1,0
+NC(=N)c5ccc4[nH]c(c3cccc(c2cc(CNC(=O)N1CCOCC1)ccc2O)c3O)cc4c5,rock1,0
+CC1CCCCN1CCCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,rock1,0
+OCC(C(=O)NCc4cccc(c3cccc(c2cc1c[nH]ccc1n2)c3O)c4)c5cccnc5,rock1,0
+Nc5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(CNC(=O)Nc1cccnc1)c2)c3O)cc4n5,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(Cc2ccccc2)cc3,rock1,0
+NC(=N)c5ccc4ccc(CN(CCCN1CCOCC1)C(=O)c2cccc3ccccc23)cc4c5,rock1,0
+CC(C)c4ccc(Oc3nc(Oc1cccc(C(N)=N)c1)c(F)c(NC(C)CCc2ccccc2)c3F)c(C(O)=O)c4,rock1,0
+NC(=N)c4ccc(CNC(=O)Cn3c(c1ccccc1)c(Cl)nc(NCCc2ccccc2Cl)c3=O)cc4,rock1,0
+NC(=N)c5ccc4[nH]c(c3cc(c1nn[nH]n1)cc(c2cccc(N(=O)=O)c2)c3O)cc4c5,rock1,0
+CN1CCCC1CCN(Cc3ccc2ccc(C(N)=N)cc2c3)C(=O)c4cccc5ccccc45,rock1,0
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ccccn2)cc3C(O)=O)c4F,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(C(=O)Nc3cccc(Oc2ccccc2)c3)cc4,rock1,0
+Oc3c(c2cccc(CNC(=O)Nc1cccnc1)c2)cccc3c5cc4c[nH]ccc4n5,rock1,0
+CC(C)CCN(Cc2ccc1ccc(C(N)=N)cc1c2)C(=O)c4ccc3ccccc3c4,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(NC(=O)c2ccccc2)cc3,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c4ccc(NC(=O)c3cccc(Oc2ccccc2)c3)cc4,rock1,0
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2ncccn2)cc3C(O)=O)c4F,rock1,0
+NC(=N)c4ccc3[nH]c(c2cc(C(CC(O)=O)C(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,rock1,0
+NC(=N)c5ccc4ccc(CN(CCc1c[nH]cn1)C(=O)c2cccc3ccccc23)cc4c5,rock1,0
+Oc3c(c2cccc(CNC(=O)NCCc1cccs1)c2)cccc3c5cc4c[nH]ccc4n5,rock1,0
+NC(=N)c5ccc4ccc(CN(CCC[n+]1cc[nH]c1)C(=O)c2cccc3ccccc23)cc4c5,rock1,0
+NC(=N)c4ccc(CNC(=O)Cc2c(F)c(NCc1ccccc1)ccc2c3cccc(N)c3)cc4,rock1,0
+NC(=N)c5ccc4[nH]c(c3cc(CC(O)=O)cc(c2cccc(c1nn[nH]n1)c2)c3O)cc4c5,rock1,0
+C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc2ccccc2c3,rock1,0
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(C(=O)NC2CCCC2)cc3C(O)=O)c4F,rock1,0
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(c2cccc(C)c2)cc3C(O)=O)c4F,rock1,0
+NC(=O)NCc4ccc(O)c(c3cc(C(CC(O)=O)C(O)=O)cc(c2nc1cc(C(N)=N)ccc1[nH]2)c3O)c4,rock1,0
+Oc3c(c2cccc(CNC(=O)Nc1cccs1)c2)cccc3c5cc4c[nH]ccc4n5,rock1,0
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2)c3,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(Oc2ccccc2)cc3,rock1,0
+CC[C@@H](C)NC(=O)c3cc(N)cc(c1cnc(NC(C)C)c(=O)n1CC(=O)NCc2ccc(C(N)=N)cc2C(N)=O)c3,rock1,0
+NC(=N)c4ccc3[nH]c(c2cc(CC(O)=O)cc(c1cccc(N(=O)=O)c1)c2O)cc3c4,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3ccc(OCc2cccc(Cl)c2)cc3,rock1,0
+NC(=N)c5ccc4ccc(CN(CCc1ccc(F)cc1)C(=O)c2cccc3ccccc23)cc4c5,rock1,0
+COc3cc([C@@H](Nc1ccc(C(N)=N)cc1)C(=O)N[C@H](C(O)=O)c2ccccc2)ccc3OCc4ccccc4,rock1,0
+CC(NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)c3cccc(OCc2ccccc2)c3,rock1,0
+COc3cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc1ccc(C(N)=N)cc1)cc2)c3,rock1,0
+NC(=N)c5ccc4ccc(CN(CCc1ccccn1)C(=O)c2cccc3ccccc23)cc4c5,rock1,0
+CC(C)N(C(C)C)c4c(F)c(Oc1cccc(C(N)=N)c1)nc(Oc3ccc(Cc2ccccc2)cc3C(O)=O)c4F,rock1,0
+c1ccc(cc1)c2cc([nH]c2c3ccccc3)c4ccccc4c5cccc(c5)OCC(=O)O,rock1,0
+c1ccc(cc1)c2c(nc([nH]2)c3ccccc3c4cccc(c4)NCC(=O)O)c5ccccc5,rock1,0
+c1ccc(cc1)c2cc(oc2c3ccccc3)c4ccccc4c5cccc(c5)OCC(=O)O,rock1,0
+c1ccc(cc1)c2c(nc([nH]2)c3ccccc3c4cccc(c4)OCC(=O)O)c5ccccc5,rock1,0
+CCc1c(c(nn1c2ccccc2c3cccc(c3)C(=O)O)c4ccccc4)c5ccccc5,rock1,0
+c1ccc(cc1)c2c(oc(n2)c3ccccc3c4cccc(c4)OCC(=O)O)c5ccccc5,rock1,0
+c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,rock1,0
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F,rock1,0
+Cn1c(c(nc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+Cn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+CC(C)Cn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+CCn1c(c(nc1c2ccccc2c3cccc(c3)NCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+c1cc(cc(c1)F)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3,rock1,0
+CCn1c(c(nc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+c1ccc(c(c1)COc2cccc(c2OCc3ccccc3Cl)C(=O)C(=O)O)Cl,rock1,0
+CCc1c(c(oc1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5,rock1,0
+CCc1c(c(nn1c2ccccc2c3cccc(c3)C(C(=O)O)O)c4ccccc4)c5ccccc5,rock1,0
+c1ccc(cc1)Cn2c3cc(ccc3c4c2CCCC4)C(=O)O,rock1,0
+c1cc2c3c(n(c2c(c1)C(=O)O)Cc4ccc(cc4)F)CCCCC3,rock1,0
+c1cc(cc(c1)F)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3,rock1,0
+c1cc2c3c(n(c2c(c1)C(=O)O)Cc4ccc(cc4)F)CCCC3,rock1,0
+c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)F,rock1,0
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+Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3,xiap,0