Datasets:

scikit-fingerprints
/

TDC_herg

@@ -1,656 +1,656 @@
 SMILES,Y
-Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,1.0
-Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,1.0
-CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1,1.0
-CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])([O-])[O-],1.0
-O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,1.0
-O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1.0
-Fc1ccc(-n2cc(C3CCN(CCN4CCNC4=S)CC3)c3ccccc32)cc1,1.0
-O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1,1.0
-Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,1.0
-CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2,1.0
-CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,1.0
-O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,1.0
-C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,1.0
-CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1,1.0
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-COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,1.0
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-O[C@@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,1.0
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-O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1,1.0
-N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,1.0
-CCCCCCC[NH+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,1.0
-Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1,1.0
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-Oc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,1.0
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-O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1,1.0
-CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@H]32,1.0
-COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1,1.0
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-CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc(C#N)cc3)[C@@H]3C[C@H]32)CC1,1.0
-C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1.0
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-CCCCNCC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,1.0
-CCCCNCCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,1.0
-NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,1.0
-c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1,1.0
-O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1,1.0
-CC(C)(C)OC(=O)N1CC[C@@H]2C[NH+](C[C@@H](O)COc3ccc(C#N)cc3)C[C@@H](C1)O2,1.0
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-CCCCCCCCC(=O)NCc1ccc(C[C@@H](O)CO)c(OC)c1,1.0
-C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1.0
-CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1.0
-O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1,1.0
-Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3cccc4ccccc34)[nH]c2c1,1.0
-CC(C)(C)OC(=O)NCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O,1.0
-Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,1.0
-CCC[NH+]1C[C@H](CSC)C[C@H]2c3cccc4c3[C@H](C=N4)C[C@H]21,1.0
-O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,1.0
-COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1,1.0
-COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1.0
-O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1,1.0
-CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1,1.0
-N#Cc1ccc(Cn2cncc2CC[NH2+][C@H]2CCN(c3ccccc3)C2=O)cc1,1.0
-O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1,1.0
-CC1=NC2=[N+](CCCC2)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1,1.0
-CC[NH+](CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,1.0
-Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1,1.0
-CCOc1ccccc1C(=O)NCCCN1CCOCC1,1.0
-CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N,1.0
-CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O,1.0
-N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,1.0
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-CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,1.0
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-C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1.0
-O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,1.0
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-O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1,1.0
-CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1,1.0
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-O=c1cc[nH+]c(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1,1.0
-O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.0
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-O=c1ccnc(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1,1.0
-CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1,1.0
-N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,1.0
-CC(C)(O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,1.0
-C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1.0
-C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,1.0
-N#Cc1ccc(Cn2cncc2C[NH+](CCC[NH3+])[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,1.0
-N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1,1.0
-Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccc4ccccc4c3)[nH]c2c1,1.0
-COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12,1.0
-c1ccc(CC[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1,1.0
-CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,1.0
-C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,1.0
-C[NH+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,1.0
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-C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1,1.0
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-[NH3+]CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,1.0
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-C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,1.0
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-C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,1.0
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-O=C1NC[C@@H](c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2,1.0
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-Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1,0.0

 SMILES,Y
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+Fc1cccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccccc3)[nH]c12,1
+Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,1
+C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,1
+COc1ccc(CC[NH2+]CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1
+N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(c3ccncc3)C2=O)cc1,1
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+CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2,1
+CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCCC3)CC1=O)C2,1
+C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,1
+CN(C)CCCN1c2ccccc2CCc2ccccc21,1
+N[C@@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1,1
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+O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(OC(F)F)cc2o1,1
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+O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,1
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+O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1,1
+O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,1
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+Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccccc3)[nH]c2c1,1
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+CN(C)CCC=C1c2ccccc2CCc2ccccc21,1
+CCCCNC[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,1
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+O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,1
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+C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,1
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+CCCC[NH+](CCCC)C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1,1
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+N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(c3cccc4ncccc34)C2=O)cc1,1
+COC(=O)c1[nH]c2cc(F)ccc2c1[C@@H]1C[NH2+]CC[C@H]1F,1
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+C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,1
+Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2,1
+C[NH+]1CCC[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)C1,1
+CCC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,1
+C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,1
+COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cccnc2)cc1,1
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+NC(N)=[NH+]c1nc(CSCC/C(N)=[NH+]/S(N)(=O)=O)cs1,1
+CN([C@@H]1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)[C@H]1O)S(C)(=O)=O,1
+CC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O,1
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+Cc1cccc(C)c1OC[C@@H](C)[NH3+],1
+CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1,1
+CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,1
+CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12,1
+O=C1NCCN1CC[NH+]1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,1
+O=C1N(Cc2ccccc2)[C@H]2[C@H](C[S+]3CCC[C@H]23)N1Cc1ccccc1,1
+Cc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O,1
+COc1cc2c(Oc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OCCN1CCN(CC(C)=O)CC1,1
+CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,1
+COc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1,1
+COc1ccccc1OCC[NH2+]C[C@@H](O)COC1=CC=CC2=Nc3ccccc3[C@@H]12,1
+O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1,1
+O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCCCC3)ccc2C1,1
+O=C([C@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1,1
+C[NH+](C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12,1
+N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3[S-])C2=O)cc1,1
+COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1,1
+Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,1
+COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1,1
+C[NH+]1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1,1
+CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,1
+O=C(OC1C[C@@H]2CC3C[C@H](C1)[NH+]2C[C@@H]3O)c1c[nH]c2ccccc12,1
+O=C(NC1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1cc(=O)c2ccc(F)cc2o1,1
+COc1ccc(CCNCCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,1
+CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1
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+CS(=O)(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1,1
+O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1,1
+Cc1cn2ccn(CC3(c4ccc(C(F)(F)F)cc4)CC3)c(=O)c2n1,1
+Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1,1
+CCSc1ncccc1C(=O)N1CC[C@@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O,1
+Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCNCC1,1
+Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH2+]CC1,1
+Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,1
+COc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1,1
+COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c(F)c1,1
+CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,1
+CN(CCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,1
+O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1,1
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,1
+CCC(O)(CC)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12,1
+CC(C)C[C@@H]([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1,1
+COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F,1
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+COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1,1
+CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,1
+COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,1
+O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1,1
+C[C@H]1CN(c2c(F)c(N)c3c(c2F)[N+](C2CC2)=C[C@@H](C(=O)[O-])C3=O)C[C@@H](C)[NH2+]1,1
+CN(C)CCOC(c1ccccc1)c1ccccc1,1
+CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O,1
+O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccc(F)cc2o1,1
+Cc1cccc(C)c1NC(=O)[C@H]1CCCC[NH+]1CC1CC1,1
+CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1cc2cc(Cl)ccc2o1,1
+CC(=O)c1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1,1
+CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1.Cl,1
+Cc1cccc(C)c1NC(=O)CC12CCC[NH+]1CCC2,1
+CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C,1
+Cc1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2,1
+CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2,1
+C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,1
+COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC,1
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+COc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O,1
+O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1,1
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+CC(C)(O)[C@H]1C=CC([C@H](c2cc[n+](O)cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)=CN1,1
+C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1
+CC(C)(O)[C@H]1C=CC([C@H](c2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)=CN1,1
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+O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1,1
+CCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C,1
+O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1,1
+COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@@H]2CN3CCC2CC3)C[C@@H]1OC,1
+CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1,1
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