diff --git a/data/zinc/test.csv b/data/zinc/test.csv
new file mode 100644
index 0000000..d9b59b8
--- /dev/null
+++ b/data/zinc/test.csv
@@ -0,0 +1,10001 @@
+SMILES,SPLIT
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+N#Cc1nnc2ccccc2c1NCc1ccc(F)cc1,test
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+COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cn1,test
+COc1c(Cl)cccc1NC(=O)CC1OC(=O)c2ccccc21,test
+CCS(=O)(=O)NCC(=O)c1cc(OC)ccc1OC,test
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+OCCCn1c(C2CCC2)nc2cc(F)c(F)cc21,test
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+CCCCn1nnnc1NCc1sccc1C,test
+CC(=O)Oc1cccc(-c2nc3ccc(OC(C)=O)cc3c(=O)o2)c1,test
+CC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC4)n3)ccc21,test
+CCc1noc(CC)c1CNC(=O)c1ccccc1C(F)(F)F,test
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+Nc1ccccc1Cc1n[nH]c(-c2ccccc2)n1,test
+Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1CO,test
+O=C(c1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCOCC1,test
+O=C1NCCN1CCNS(=O)(=O)c1ccc2c(c1)CCO2,test
+O=C(NCCNc1cc(N2CCCC2)ncn1)c1ccccc1F,test
+COc1cc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)ccc1O,test
+N#Cc1cccc(CNC(=O)Nc2ccc3oc(C4CC4)nc3c2)c1,test
+CC(Cc1ccco1)NC(=O)CS(=O)(=O)c1ccc(Cl)cc1,test
+O=C(Nc1ccccc1F)c1c[nH]c(=O)n(-c2ccccc2)c1=O,test
+CCc1ccc(CN(C)C(=O)Nc2cncc(C)c2)nc1,test
+CCc1cccc(C)c1NC(=O)COc1ccc2c(c1)CCC(=O)N2,test
+CCc1cccc(NC(=O)CNC(=O)C2CCOc3ccccc32)c1,test
+CC(Cn1cccn1)NC(=O)NCC(C)N1CCOCC1,test
+CCn1nc(C)c2c(C(=O)NCC3CC3)cc(C)nc21,test
+O=C(COc1ccc(-c2ccccc2)cc1)Nn1cnnc1,test
+CCn1nc(-c2c(OC)cccc2OC)cc(N)c1=O,test
+COC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1,test
+Cc1cccc(NC(=O)CNc2ccccc2C(N)=O)c1C,test
+C=CCn1c(CCNC(=O)CCC)nc2ccccc21,test
+CS(=O)(=O)N1CCN(C(=O)Nc2ccncc2)CC1,test
+CN(C)C(C(=O)NCc1ccoc1)c1cccc(F)c1,test
+Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC1CCOC1,test
+Nc1nc2c(cc1C(=O)NCc1ccc(F)cc1)CCC2,test
+CCC1N(C(=O)c2ccsc2)CCCC12CCC(=O)N2C,test
+CC(NC(=O)N1CCN(CCc2ccccc2)CC1)c1nncn1C,test
+CC1=NC(=O)C2C(=N1)NC(=O)CC2c1ccc(C)cc1C,test
+CC(C)C(NC(=O)NCC1CCCO1)c1nc(-c2nc[nH]n2)no1,test
+O=C(NCCc1nnc2n1CCCCC2)c1c[nH]c2cccc(F)c12,test
+CC(C(=O)Nc1ccccc1N1CCc2ccccc21)n1cncn1,test
+Fc1cc(F)cc(C2NCCc3ccc4c(c32)OCO4)c1,test
+O=C(Nc1ccc(Cc2ccccn2)cc1)C1CC1,test
+COc1cc(-c2c(C#N)c(N)nc3c2CNCC3)ccc1N1CCCC1,test
+O=C(Nc1ccccc1)C1CCCCN1C(=O)c1ccccc1,test
+C=CCNC(=O)N(C)CC(=O)Nc1c(C)cccc1C,test
+CC(COc1ccc(F)cc1F)NC(=O)N1CCC(C(N)=O)CC1,test
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+CNC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1,test
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+Cc1cc(C)n(CCCNc2cnnc3ccccc23)n1,test
+CC(C)(C)C(=O)N1CCCC(C(=O)Nc2c(O)cccc2F)C1,test
+CC(C)CC(=O)N1CCN(c2ccc(F)cc2F)C(=O)C1C,test
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+O=C(CCc1ccsc1)N1CCC(c2nnc3n2CCC3)CC1,test
+CCC(C)NC(=O)NC(CC)c1cccc(Cl)c1,test
+COc1ccc(CNc2cnn(-c3ccccc3)c2)cc1O,test
+Cc1nc(Nc2cnccn2)cc(C2CCCN2Cc2cccnc2)n1,test
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+Cn1ccnc1C(NC(=O)c1cc(-c2ccco2)[nH]n1)c1ccccc1,test
+CC(C)(C)c1ccc(C(=O)Nc2ccc(CS(N)(=O)=O)cc2)cc1,test
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+O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccn1,test
+N#Cc1ccccc1COc1ccc(Br)cc1CO,test
+Nc1nc2n(n1)CC(c1cc(F)cc(F)c1)CC2,test
+CN(C)C(=O)c1cc(-c2cnc(N)nc2)nc2cc(F)ccc12,test
+CCCCOc1ccccc1-c1nc(C2CCOC2)no1,test
+COC(=O)c1ccc(C(=O)Nc2ccc(C(C)=O)c(C)c2)s1,test
+CCOC(=O)CC1NCCN(CC(=O)c2c[nH]c3ccccc23)C1=O,test
+O=C(c1cc2ccccc2[nH]1)N1CCc2ccccc2C1,test
+Nc1ncc(S(=O)(=O)c2ccc(F)cc2)cn1,test
+Cc1nnc(CSc2nnc(C3CC3)n2Cc2ccccc2)o1,test
+CC(C)(C)OC(=O)NCCC(=O)N1CCC(C(N)=O)CC1,test
+OCCCN1CCc2onc(-c3ccccc3F)c2C1,test
+Cc1c(C(=O)NCCO)oc2c(Cl)cccc12,test
+CC(Sc1ccccn1)C(=O)Nc1ccc(OC2CCOC2)cc1,test
+O=c1cc(C2NCCc3ccc(F)cc32)c2ccccc2[nH]1,test
+O=C(CCC(=O)c1ccccc1)NC1CCCN(c2ncccn2)C1,test
+COCC(=O)N1CCCC(OCc2cc(F)cc(F)c2)C1,test
+COCc1nc(N2CCC(O)C2)c2c(-c3ccccc3)csc2n1,test
+CC1CCN(C(=O)CNc2cc(Cl)ccc2-n2cccn2)CC1,test
+CC1CC(=O)c2cnc3nc(-c4ccco4)nn3c2C1,test
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+C=CCNc1nnc(SCC(=O)Nc2ccccc2C)s1,test
+Cc1ccc(O)c(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test
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+O=C(CSc1nnc(-c2ccncc2)o1)NCC1CCCO1,test
+CCCC1CN(C(=O)C2CC(=O)N(Cc3ccco3)C2)CCO1,test
+Cn1ncc2c1CCCC2NC(=O)c1ccnc(-n2cncn2)c1,test
+O=C(Cc1cccs1)Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3,test
+O=C(NCCNc1cnccn1)c1ccc(N2CCCC2=O)cc1,test
+O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CCOCC1,test
+N#Cc1ccc(Cl)c(NC(=O)c2ccccc2F)c1,test
+CCc1cccc(OC(=O)c2cc(C(N)=O)cn2C)c1,test
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+COc1cccc(CCC(=O)NC2CCN(C(=O)OC(C)(C)C)C2)c1,test
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+O=C(Nc1cnn(C2CCOCC2)c1)C1CCOCC1,test
+Cc1ccoc1C(=O)N(C)CC(=O)c1ccc(O)cc1,test
+CCOc1ccc(OC)cc1NCc1nsc(N(C)C)n1,test
+Cc1noc(C2COCCN2C(=O)c2cc(F)cc(Cl)c2O)n1,test
+CCS(=O)(=O)c1ccc(NC(=O)NCC2CCC2)cc1,test
+O=C(Cn1ccnn1)N1CCCCC1CCc1ccccc1,test
+CCOc1c(Nc2ccc(Cl)cc2C)c(=O)c1=O,test
+CCOC(=O)CNS(=O)(=O)N1CCCCC1,test
+O=c1cc(C2CCC2)ncn1Cc1ncc(-c2ccc(Cl)cc2)o1,test
+COc1ccccc1NC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1,test
+Cc1noc(C(NC(=O)C2CCN(c3ncccn3)CC2)C(C)C)n1,test
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+Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2ccco2)o1,test
+COc1ccc(-c2nnc(Cn3cc(-c4ccccc4)cn3)o2)cc1,test
+CC(C)(CNC(=O)CCC(=O)c1ccccc1)N1CCOCC1,test
+Nc1ccc2c(c1)nc(-c1cccc(F)c1)n2C1CC1,test
+COc1cc(C)ccc1NC(=O)C1CCN(c2cnccn2)CC1,test
+Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C2CC2)CC1,test
+CCOc1ccccc1OCC(=O)NCc1cscn1,test
+CC(C)Cn1cc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cn1,test
+CCc1nc(CCNC(=O)Nc2cc(OC)ccc2F)cs1,test
+CCc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)NC)cc1,test
+O=C(NCc1ccccc1)N1CCN(C(=O)C2CC2)CC1,test
+CCC(=O)NCC1OC(Cc2cc(COC)on2)CCC1O,test
+Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCn1cccc1,test
+O=C(C1CCCO1)N1CCOC2C(Cn3cccn3)CCC21,test
+O=C(NCc1cscn1)C1(c2ccccc2)CCC1,test
+NC(=O)C1CCCN(C(=O)CCCn2ccc3cc(Cl)ccc32)C1,test
+CCCNC(=O)CCNc1ncc(Br)cn1,test
+COc1cc(C)c(CNC(=O)C2(C)CCCO2)cc1C(C)C,test
+NC(=O)c1n[nH]c2ccc(NC(=O)CCC3CCCO3)cc12,test
+CC(CCC1CCCC1)NC(=O)Cn1ccccc1=O,test
+O=S1(=O)N=C(NCc2nnc3n2CCCC3)c2ccccc21,test
+COc1ccc(C(O)CNC(=O)c2cccc(F)c2F)cc1,test
+O=C(COCCc1ccccc1)N1CCCC1c1noc(C2CC2)n1,test
+Cc1sc2ncnc(N(C)Cc3nc4ccccc4[nH]3)c2c1C,test
+CCNC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCOCC1,test
+Cc1noc(CNc2cccc(OCC(C)C)c2)n1,test
+Cc1cc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)c(C)o1,test
+CC(=O)N1CCC(c2nc(C3CCOC3)no2)CC1,test
+NC(=O)c1n[nH]c2ccc(NCc3ccccc3OC(F)F)cc12,test
+Cc1nn(C)c(C)c1NC(=O)CNc1cc(F)cc(F)c1,test
+CC(C)CNC(=O)c1ccccc1NC(=O)c1cccc2[nH]ccc12,test
+CC(=O)NC(C)C1NCCc2ccc3c(c21)CCO3,test
+OCC1(CSc2nnc(NC3CC3)s2)COC1,test
+N#CCOc1cccc(CNC(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1,test
+O=C(NCc1csc(=O)[nH]1)c1cccnc1Sc1ccccc1,test
+CCC(C)C(=O)NCC(c1ccccc1Cl)N1CCOCC1,test
+CC(C)C(=O)Nc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1,test
+N#Cc1c(F)cccc1N1CCN(C(=O)c2nccnc2N)CC1,test
+CC(C)(CO)NC(=O)c1nccc2cc(N)ccc12,test
+O=C(NCc1ccccc1)Nc1ccc2snnc2c1,test
+CC(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2C)CC1,test
+CCOCC1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1,test
+CCC(=O)N1CCCN(C(=O)NCCC(=O)NC2CCCC2)CC1,test
+C=CCn1c(C)cc(C(=O)COc2ccc(C)cn2)c1C,test
+O=c1c(-c2ccccc2)nnc2sc(-c3cccc(O)c3)nn12,test
+O=C(Nc1cccc(Oc2ncccn2)c1)c1cccc(F)c1,test
+CSc1ccccc1NC(=O)NCc1ccnc(OC2CCC2)c1,test
+COC(=O)Nc1ccc(OC(=O)c2ccc(C)nc2C)cc1,test
+CCOC(CC)C(=O)NC1CCN(S(C)(=O)=O)CC1,test
+NC(=O)C1CCN(C(=O)CCNc2ncnc3[nH]cnc23)CC1,test
+CC(C)Nc1nnc(SCc2noc(C(C)(C)C)n2)s1,test
+Clc1ccc(OCc2cccs2)c(CNc2ncn[nH]2)c1,test
+CCCNC(=O)CNC(=O)N1CCCC1c1ccccc1C,test
+CCCc1cnc(NC(=O)C2OCCC2C)s1,test
+Cc1nn(C)cc1C(=O)NCCc1c[nH]c2ccccc12,test
+CCC1CCCCN1C(=O)C(C)n1nnc(-c2cccc(F)c2)n1,test
+Cc1cc(NC(=O)C2CCN(C(=O)Nc3cccs3)CC2)no1,test
+Cn1nc(-c2ccc3c(c2)OCCO3)cc(CO)c1=O,test
+Cc1cc(CN2CCN(C(=O)NCc3ccc(C)n3C)CC2)on1,test
+N#Cc1cc(F)ccc1NC(=O)NCC1(c2ccccc2)CC1,test
+O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Cl)c1,test
+Cc1nc(Nc2ncnc(-n3cnc4ccccc43)c2N)sc1C,test
+CCCC1CCN(C(=O)c2cccc(NC)n2)CC1,test
+CN(C)c1ncccc1NC(=O)c1ccc(F)cc1F,test
+CCc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1,test
+COc1ccc(Cl)cc1Nc1oc(C)cc(=O)c1C(C)=O,test
+CCn1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cn1,test
+CC(NC(=O)c1ccc2c(c1)[nH]c(=O)n2C)C(C)(C)c1ccccc1,test
+Cc1cc(-c2nn3c(CSc4ccccc4)nnc3s2)no1,test
+COc1ccc(C(N)=O)c(OCc2cccc3cccnc23)c1,test
+NC(=O)CSc1nnc(CC(c2ccc(F)cc2)c2ccco2)o1,test
+CC1CN(C(=O)c2nc(S(C)(=O)=O)n3ccccc23)C(C)CO1,test
+CC(C)N(C)C(=O)NCc1cccc(-c2nc[nH]n2)c1,test
+CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cn[nH]n1,test
+COc1ccc(CNc2ccc3nnnn3n2)cn1,test
+CN(CCC(F)(F)F)C(=O)c1ccc(Br)cc1,test
+COC1CCN(C(=O)c2ccccn2)C1Cc1ccccc1,test
+CC(O)CNc1nc(C(C)C)c2c(c1C#N)CCCC2,test
+COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2,test
+CCOCC(O)CN1CCN(C(=O)c2ccc(OC)cc2F)CC1,test
+Cc1cc(C2CCCN(C(=O)Cn3ccc(=O)n(C)c3=O)C2)n[nH]1,test
+Cc1c(C(=O)OCCCc2cccnc2)cnn1-c1ccc(F)cc1,test
+FC(F)(F)c1cccc(CSc2nnc3[nH]cnn23)c1,test
+CCN(Cc1c(F)cccc1F)C(=O)CNC(=O)NC,test
+Cc1cc(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)c(C)o1,test
+CCCNC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl,test
+CC(=O)N1CCC(NC2CCN(c3ccc(Cl)cc3)C2=O)C(C)C1,test
+Cn1cc(C(=O)Nc2cccc(C#N)c2)c(-c2cccs2)n1,test
+CCOc1ccc2c(c1O)CCNC2C(C)NC(C)=O,test
+Cn1c(NCc2nc3ccccc3s2)c(C#N)c(=O)n(C)c1=O,test
+CC(NC(=O)c1ccnc(OCc2ccccc2)c1)C(N)=O,test
+CCn1cc(NC(=O)CCCc2cc(F)ccc2F)ccc1=O,test
+CCOc1ccc(NC(=O)c2cccc(C(=O)OC)c2C)cc1,test
+Nc1ncnc2ccc(-c3ccc4c(c3)OCCO4)cc12,test
+Cc1cc(NC(=O)c2cccc(NC(=O)NC(C)C)c2)ccn1,test
+Cc1cc(C)cc(CCNC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test
+COc1cc(Cn2nc(C#N)cc2C)cc(OC)c1OC,test
+COc1cccc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1,test
+CCN(CCn1cccn1)C(=O)C1CCN(c2ccccc2)C1=O,test
+Cc1noc(CCCC(=O)Nc2ccc3c(c2)NC(=O)CS3)n1,test
+CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2F)cc1,test
+O=C(CCNC(=O)c1ccco1)Oc1ccccc1F,test
+Cc1ccc(C(C)NC(=O)Nc2ccn(CCN3CCOCC3)n2)o1,test
+NC(=O)c1ccc(OCc2nc(C3CC3)cs2)cc1,test
+CCc1noc(C)c1C(=O)Nc1cccc(Oc2ncccn2)c1,test
+CC(NC(=O)NCc1ccc2c(c1)OCCCO2)c1cccnc1,test
+Cc1cc(F)cc2c(=O)c(C(=O)N3CC(O)C3)c[nH]c12,test
+CC(OCC1CC1)C(=O)NCCC(=O)N1CCCCC1C,test
+CCN1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1,test
+CCOc1ccc(F)c(C(=O)Nc2cc(C(=O)OC)cs2)c1F,test
+CC(C)CCNC(=O)C1CCCN(c2nc3ccccc3o2)C1,test
+COCC(=O)N1CCN(c2cccc(C)c2)C(=O)C1C,test
+COc1ccc(NC(=O)N2CCn3cccc3C2C(C)C)cc1OC,test
+O=C1CN(S(=O)(=O)CCn2nnc(-c3ccccc3)n2)CCN1,test
+CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc[nH]c1=O,test
+Oc1ccc(N2CCN(c3nc4ccccc4o3)CC2)cc1,test
+O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1F,test
+N#CCCNc1ccc(S(=O)(=O)Nc2ccccn2)cc1,test
+C=C(C)CN(CC)C(=O)C(C)NC1CCN(S(C)(=O)=O)CC1C,test
+O=C(NCCN1CCOCC1)N1CCN(c2ncccn2)CC1,test
+NC(=O)CNC(=O)CN1CCN(c2ccc(F)cc2)C1=O,test
+CCOc1ccc(C(=O)CCC(=O)Nc2cccc(C)n2)cc1,test
+N#Cc1ccccc1OCC(=O)NCCc1c[nH]c2ccccc12,test
+O=S(=O)(Cc1noc(-c2ccsc2)n1)c1nc2ccccc2[nH]1,test
+CCOc1ccccc1N(C)Cc1cnc2ncccn12,test
+CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1,test
+COCC(O)CNC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O,test
+CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1,test
+Cc1nc(CS(=O)(=O)c2ccccc2C)no1,test
+NS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)o1,test
+COc1cccc(OC)c1-c1cncc(C(=O)NCc2ccccc2)c1,test
+Cc1csc(SCC(=O)NCCOc2ccccc2)n1,test
+Cn1cnc2c(C(=O)N3CCCCC3)nn(-c3ccccc3)c2c1=O,test
+COc1cc[nH]c(=NS(=O)(=O)c2cccc(Cl)c2C#N)c1,test
+CCN(Cc1cnc2nc(C)cc(C)n12)CC(C)C(=O)OC,test
+CN(C)C(=O)CN(C)C(=O)C(OC1CCCC1)c1ccccc1,test
+COCc1nc(C(=O)Nc2sccc2C(=O)OC)cs1,test
+NC(=O)CCN(Cc1ccccc1)C(=O)c1cnccn1,test
+Cn1ccnc1C(=O)C1CCCN(c2nnc(C3CC3)o2)C1,test
+CC(NC(=O)CN(C)S(C)(=O)=O)C(=O)NC1CCCC1,test
+COc1ccc2oc(C(=O)Nc3ccccn3)c(C)c2c1,test
+CC(C)(C)c1ccc(SCC(=O)NCCS(N)(=O)=O)cc1,test
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+NC(=O)NCC(=O)NCCNC(=O)c1ccc(Br)cc1,test
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+CCCCc1c(OC(C)=O)nc2n(c1=O)CCS2,test
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+COc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1O,test
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+O=C(Nc1ccccc1Cc1ccccc1)c1ccc(=O)[nH]c1,test
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+COc1ccccc1-c1nc(C(=O)NCc2cc[nH]n2)cs1,test
+COCc1ccccc1CNC(=O)CSc1ccccc1,test
+CCc1cc2oc(=O)cc(Cn3cnc(C#N)n3)c2cc1Cl,test
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+CCCC1CN(C(=O)c2n[nH]c3ccc(OC)cc23)CC1NC(C)=O,test
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+CCn1cc(C(=O)NCC(C)(C)NS(C)(=O)=O)cn1,test
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+CCc1cccc(OC(=O)Cn2c(C)c(C)sc2=O)c1,test
+NC(=O)CSc1nnc(-c2ccc(F)cc2)o1,test
+COC(=O)c1nnn(-c2nonc2N)c1COC(C)=O,test
+CN(C)S(=O)(=O)CCNC(=O)c1cccc2nccnc12,test
+COc1cccc(OC)c1C(=O)Nc1cc(C)n(C)n1,test
+Cc1csc(=O)n1CC(=O)OC(C)C(=O)NC1CCCCCC1,test
+CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CC2CCCC2)c1,test
+CC(C)(C)Oc1ccccc1NCC(=O)N1CCCC(C(N)=O)C1,test
+C=CCn1nnnc1NCc1cc(Cl)ccc1OCC,test
+CC(C1CC1)n1ncc2[nH]c(-c3ccc(C#N)cc3)nc21,test
+c1ccc(-c2cc(CN3CCn4c(nnc4C4CC4)C3)on2)cc1,test
+CCc1cccc(OC(=O)Cn2nnc3ccccc3c2=O)c1,test
+O=S1(=O)CCc2ccc3c(c21)CCCN3CCN1CCOCC1,test
+Cc1cnc(NC(=O)C(C)OCC2CCCCO2)s1,test
+Cc1ccccc1NC(=O)C1CCN(C(=O)c2cnoc2C)CC1,test
+CN(Cc1ccco1)C(=O)NCCc1ccc2c(c1)OCCO2,test
+CC1CN(CC(O)c2cccc(N)c2)C(C)CO1,test
+COCC1CCCN(C(=O)C2COc3ccc(F)cc3C2)C1,test
+CS(=O)(=O)N1CCCCC1C(=O)Nc1cnc2ccccc2c1,test
+CC(C)Cc1ccc(-c2cc(C#N)nn2CCCO)cc1,test
+CC(C)(C)OC(=O)CCN1CCN(c2nccs2)CC1,test
+COc1ccc(C(=O)CCOc2ccccc2)cc1,test
+CSc1ccc(Cl)cc1NC(=O)NCc1ccnn1C,test
+CCOC(=O)c1ccc(NC(=O)CCc2cccnc2)cc1,test
+Cc1ccccc1CC1Oc2cc(N)ccc2NC1=O,test
+CC(C)c1cc(C(=O)N2CCC(C(O)c3ccccn3)CC2)no1,test
+Cc1ccc(=O)n(C(C)C(=O)N2CCCCCC2)n1,test
+Cc1c[nH]nc1C1CCN(S(=O)(=O)C(C)C)C1,test
+CC(=O)NC(C)C(=O)Nc1ccccc1SC1CCCC1,test
+COc1ccc(NC(=O)N(C)CCN2CCOCC2)c(Cl)c1,test
+COc1cc(N)c2c(C(=O)NC3CCCC3)nccc2c1OC,test
+COCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O,test
+CC(C)Cn1cc(C(=O)NCc2csc(=O)[nH]2)c2ccccc21,test
+Cc1noc(C)c1CNc1cc(-n2cnnn2)ccc1F,test
+Cc1occc1C(=O)N1CCCC2(CCCC(=O)N2C)C1,test
+COC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccccc1F,test
+CNC(=O)c1cccc(CNc2cccc(C(C)OC)c2)c1,test
+N#Cc1ncn(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1,test
+COC(C)(C)c1noc(-c2nc(C)n(-c3ccccc3Cl)n2)n1,test
+O=C(NCc1ccco1)C1(c2ccc(F)cc2)CCOCC1,test
+CC(C)COc1ncccc1C(=O)Nc1ccc2c(c1)COC2,test
+Cc1ccc(-c2cc(C(=O)NCCn3nccc3C)[nH]n2)o1,test
+COc1cccc2cc(C(=O)Nc3cc(C)nn3C)oc12,test
+Cc1cccc2c1C(NC(=O)c1cn(C)nn1)CNC2,test
+Cc1cc(C)cc(N2CCC(c3nc(-c4ccncc4)no3)C2=O)c1,test
+O=C(c1ccc(N2CCCC2)nc1)N1CCC(O)(C(F)(F)F)CC1,test
+CC1(C(=O)Nc2nc(-c3cccc(O)c3)cs2)CC1(Cl)Cl,test
+CCN(CC)C(=O)CN(C)S(=O)(=O)c1cc(F)c(F)cc1F,test
+CCNC(=O)Nc1ccc(C2OCC(=O)N(C)C2CO)cc1,test
+CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2cc(C)nc(C)n2)c1C,test
+CN(Cc1nc2ccccc2[nH]1)c1nccc(C(F)(F)F)n1,test
+O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)NC1=O,test
+CCc1ccc(C(=O)NCc2c(CC)noc2CC)o1,test
+Cn1cc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)nn1,test
+Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1Cl,test
+O=C(COCC1CC1)NC1CCCOc2ccccc21,test
+O=C(c1cnn(Cc2ccccc2)c1)N1CC=CCC1,test
+Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(N)c1,test
+O=C(Nc1ccc(F)cc1)c1c(F)cccc1F,test
+CNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC,test
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+Cc1ccc(C(=O)CCC(=O)NC2CCCCC2)s1,test
+Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)n1,test
+Cc1ccccc1SCC(=O)NCC(=O)Nc1c(C)cccc1C,test
+Cc1csc(NC(=O)c2cn3cccnc3n2)n1,test
+CC(NC(=O)CNC(=O)Nc1ccccc1)c1ccc(F)cc1F,test
+O=C(NCC(CO)Cc1ccsc1)c1c[nH]nc1-c1ccccc1,test
+CN(CC1CC1)C(=O)c1ccccc1-n1cnnn1,test
+Cc1cccc(C(C)(C)CNC(=O)c2ccncc2F)c1,test
+Cc1cccc(C(=O)Nc2c(C)cc(Br)cc2C)n1,test
+O=C(Nc1cccc2cnccc12)N(CC(O)c1ccccc1)C1CC1,test
+COC(c1nc2c([nH]1)CC(C)(C)CNC2=O)c1cccs1,test
+c1coc(C2CCCN2Cc2nnc(-c3cccs3)o2)c1,test
+Cc1ccccc1OCn1ccc(C(=O)NCCN2CCOCC2)n1,test
+CSc1ccc(NC(=O)c2scnc2C2CC2)cc1F,test
+CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1,test
+CCc1ccccc1OC1CN(C(=O)c2sccc2N)C1,test
+CC(C)Cc1nn2c(CO)c(-c3ccco3)nc2s1,test
+COCCNC(=O)CCNC(=O)Nc1cccc(C)c1,test
+NS(=O)(=O)NC(CC(F)(F)F)c1ccc(Cl)cc1,test
+Cn1cc(S(=O)(=O)N2CCCC(c3nc4ccccc4o3)C2)cn1,test
+O=C(NCCc1ccncc1)c1cccc(Nc2ncccn2)c1,test
+Cc1nccn1-c1ccc(NC(=O)NCc2ccc(F)cc2)cn1,test
+Cc1cnn(CCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)c1,test
+Cc1cc(C(F)(F)F)nc(-c2ccc(N)cc2)n1,test
+CC1=NC(=O)C(CCC(=O)Nc2nc3c(s2)CCCC3)C(C)=N1,test
+Cc1nnc(N(C)CC(=O)NC(C)(C)C)c(C#N)c1C,test
+O=c1c2cnc3ccnn3c2ccn1CC1CCCO1,test
+Cc1nc(C)c(CCC(=O)N(C)Cc2cccc(F)c2)c(=O)[nH]1,test
+O=C(CNC(=O)c1cccs1)Nc1nc2ccc(F)cc2s1,test
+CCCC(=O)Nc1c(C)nc2scc(C)n2c1=O,test
+CCCc1cc2c(c(=O)[nH]1)C(c1ccccc1)C(C(=O)OC)=C(N)O2,test
+CCOC(=O)CC(O)CSc1nnc2cc(C)c3ccccc3n12,test
+CCOc1ccccc1NC(=O)c1cnc2ccccn2c1=O,test
+Cc1nnc(CNC(=O)C2CSc3nccc(=O)n3C2)o1,test
+O=C(c1cnccn1)N1CCC(Cc2cnc3ccccc3c2)C1,test
+CC(CCc1ccc(O)cc1)NC(=O)NCC(C)(C)c1ccncc1,test
+COCCN1CCN(C(=O)NC(C)c2ccc(C)o2)CC1=O,test
+CCOC(=O)c1ccccc1NCc1cnc(C)s1,test
+O=C(CNC(=O)C1CCCC1)Nc1ccn(Cc2ccccc2)n1,test
+Cc1cc(N)nc(SCC(=O)Nc2ccccc2C(F)(F)F)n1,test
+Cc1ccc(C(=O)NCC(=O)N(C)C2CC2)s1,test
+CCN(C(=O)NCCCN1CC(C)OC(C)C1)C1CCCC1,test
+O=C(NCc1ccccc1F)c1cccc2ncccc12,test
+COc1ccc(OC)c(CN(CCO)C(=O)c2csc(C)n2)c1,test
+O=C(NCc1cccnc1)c1ccn2c(-c3ccc(F)cc3)nnc2c1,test
diff --git a/data/zinc/test_scaffolds.csv b/data/zinc/test_scaffolds.csv
new file mode 100644
index 0000000..0dfd99a
--- /dev/null
+++ b/data/zinc/test_scaffolds.csv
@@ -0,0 +1,10001 @@
+SMILES,SPLIT
+COCc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1,test_scaffolds
+O=C(C1CC2C=CC1C2)N1CCOc2ccccc21,test_scaffolds
+Nc1c(Br)cccc1C(=O)Nc1ccncn1,test_scaffolds
+Fc1ccccc1Cn1c(CN2CCOCC2)nc2ccccc21,test_scaffolds
+Cn1c(COC(=O)C2CC2c2ccco2)nnc1-c1ccccc1,test_scaffolds
+CCC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
+Cc1noc(N)c1C(=O)OCc1ncc(-c2ccccc2)o1,test_scaffolds
+COCCOc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1F,test_scaffolds
+CC1CN(CC(=O)Nc2ccc(F)c(F)c2)C(C)CO1,test_scaffolds
+O=C(NCC1CCc2ccccc2O1)c1cnc(-c2cccnc2)nc1,test_scaffolds
+Oc1cccc(CN2CCCC(c3ccncn3)C2)c1,test_scaffolds
+CCc1noc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
+Cc1ccc(-c2ocnc2C(=O)Nc2ccc(Cl)cc2F)o1,test_scaffolds
+O=C1CCc2cc(NC(=O)N3CCOCC3C3CC3)ccc2N1,test_scaffolds
+CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
+c1nc(-c2ccc(-c3nc(C4CCOC4)no3)cc2)n[nH]1,test_scaffolds
+CCN(Cc1ccoc1)C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
+CC(Sc1ccccn1)C(=O)Nc1ccc(N(C)C)cn1,test_scaffolds
+Cc1nn(C)c(C)c1-c1nc2c([nH]1)c(C)nn2-c1ccccc1,test_scaffolds
+CN(Cc1ccco1)C(=O)c1ccc(C(N)=O)nc1,test_scaffolds
+COc1ccccc1N1CC(C(=O)Nc2ccc(C)c(F)c2)CC1=O,test_scaffolds
+Cc1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2N)nc1,test_scaffolds
+Cc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
+c1ccc(CN2C3CCC2c2snnc2C3)cc1,test_scaffolds
+CC1CCCCN1C(=O)c1cc(N)n(-c2ccc(F)cc2)n1,test_scaffolds
+COc1cccc(-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1,test_scaffolds
+CN(c1cccc(NC(=O)C2CCCCC2)c1)S(C)(=O)=O,test_scaffolds
+Cc1ncc(C(=O)Nc2ccccc2Br)c(N)n1,test_scaffolds
+Cc1ccccc1-n1nnnc1SC(C(N)=O)c1ccccc1,test_scaffolds
+CC(Cc1ccc(O)cc1)NC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
+COc1cc(NC(=O)CCc2c(C)noc2C)c(OC)cc1Cl,test_scaffolds
+COc1ccc(C)cc1-c1csc(NC(=O)C(C)NC(C)=O)n1,test_scaffolds
+CCN(Cc1ccncc1)C(=O)c1n[nH]c2c1CCC2,test_scaffolds
+Cc1ccc(CC(=O)NC(C)c2nnc3ccccn23)s1,test_scaffolds
+Cc1ccc(C)c(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1,test_scaffolds
+O=c1cc(C2CCC2)ncn1CCOc1cccc(F)c1,test_scaffolds
+CCOC(=O)Nc1ccc(OCc2noc(C(C)C)n2)cc1,test_scaffolds
+CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OC(C)=O,test_scaffolds
+O=C(Cc1c[nH]c2ccccc12)NCCn1ncccc1=O,test_scaffolds
+CN(C)c1noc(C(F)(F)F)c1NC(=O)c1ccccc1,test_scaffolds
+CCc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
+COc1ccc2c(=O)n(Cc3snnc3C)ccc2c1OC,test_scaffolds
+Cc1ccc2[nH]c(C3CCCN3C(=O)NCc3cscn3)nc2c1,test_scaffolds
+Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1C,test_scaffolds
+O=C(Nc1ccccc1N1CCCC1=O)C1CCCCC1,test_scaffolds
+CCOC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
+CCc1cc(-c2csc3nnc(CO)n23)ccc1OC,test_scaffolds
+CC(C)N(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
+CCOc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
+COc1ccc(N)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
+N#CC(C(=O)c1cn(Cc2ccccc2)nn1)c1ccccn1,test_scaffolds
+CCN(CCO)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
+COc1nn(C)cc1C(=O)NCCCn1ncccc1=O,test_scaffolds
+CCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1,test_scaffolds
+Cc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n(C)c(=O)c2[nH]1,test_scaffolds
+O=C(C1CC1)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1,test_scaffolds
+COc1ccc(NC(=O)NC2CCN(c3ccccc3)C2)cc1,test_scaffolds
+O=C(NCc1ccncc1)C1CC12CCN(C(=O)NC1CCCC1)C2,test_scaffolds
+CN(C(=O)COc1ccc(-n2cnnn2)cc1)C1CCCCC1,test_scaffolds
+CCOc1nnc(CN(C)Cc2ccc3c(c2)OCCO3)s1,test_scaffolds
+O=C(OCCc1cccnc1)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
+CCCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
+CCc1nc(Nc2c(C)nn(C)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1ccc2c(c1)CCCO2,test_scaffolds
+O=C(Nc1cccnc1)c1cc(-n2cccn2)ccn1,test_scaffolds
+O=C(CCCc1cccs1)Oc1ccc2c(c1)OCO2,test_scaffolds
+Cc1ccc(NC2(C(=O)NCc3c(C)n[nH]c3C)CCCC2)cc1,test_scaffolds
+CCC(CO)NC(=O)C1Cc2ccccc2S1,test_scaffolds
+O=C(CCC1CCCC1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
+O=C1NCCCc2[nH]c(CCc3ccncc3)nc21,test_scaffolds
+O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1,test_scaffolds
+COc1ccccc1C(O)CCc1nc2c(s1)CCCC2,test_scaffolds
+Cc1nsc(N2CCN(CCOc3ccc(C#N)cc3)CC2)n1,test_scaffolds
+CC(Sc1ncnc2ccccc12)C(=O)NC1(C#N)CCCCC1,test_scaffolds
+NS(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
+O=C(c1ccc(SCCn2cccn2)nc1)N1CCCC1,test_scaffolds
+Fc1ccc2ncc(Br)c(Cl)c2c1,test_scaffolds
+Cc1nc2nc(N)nn2c(C)c1CC(=O)N(C)C(C)c1ccco1,test_scaffolds
+O=C(Cc1ccccc1)NCC(=O)c1ccc2c(c1)OCO2,test_scaffolds
+CCc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
+COc1ccc(C(NC(=O)CSc2nnnn2C)C(C)C)cc1,test_scaffolds
+COc1ncc(NC(=O)c2sc(-c3ccccc3)nc2C)cn1,test_scaffolds
+CC1CN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc2S1,test_scaffolds
+C=C(C)CN(CC)C(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
+NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)c2ccccc21,test_scaffolds
+CCCCCCn1cnc2nc(SC)sc2c1=O,test_scaffolds
+Cn1ncc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=O,test_scaffolds
+CC(C#N)CN(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
+Cc1nc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)s1,test_scaffolds
+CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccccc1,test_scaffolds
+COC1CCCCC1NC(=O)Nc1cccc(C)c1,test_scaffolds
+COc1ccccc1C(C)NC(=O)NCCc1cn2ccccc2n1,test_scaffolds
+Cc1cc(Cn2cc(C3CCOC(C)(C)C3)nn2)n[nH]1,test_scaffolds
+Cc1cc(Cl)ccc1NC(=O)CN1CCOCC1(C)C,test_scaffolds
+Cc1ccccc1C1CC(C)N(C(=O)c2occc2C)C1,test_scaffolds
+CN(C)C(=O)CCc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1ccccc1C#N,test_scaffolds
+O=C(CC1CCCCC1)NCCn1nc(-c2ccco2)ccc1=O,test_scaffolds
+O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(F)cc1,test_scaffolds
+Cc1ccc(OCC(=O)N2CCCCC2CNS(C)(=O)=O)cc1,test_scaffolds
+Cc1nnc(NC(=O)Cn2nncc2-c2cccc(N)c2)s1,test_scaffolds
+COc1ccc(CNC(=O)Cc2csc3ccccc23)cc1OC,test_scaffolds
+O=C(CO)N1CCN(C(=O)CC2CCOc3ccccc32)CC1,test_scaffolds
+CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CC1,test_scaffolds
+CC(CNC(=O)C1(C)CC1(Cl)Cl)N1CCOCC1,test_scaffolds
+CCc1nc2cc(N)ccc2n1-c1cccc(C)c1,test_scaffolds
+CC1CCC(C)N(C(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)C1,test_scaffolds
+CCC(C)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
+O=C(CN1CCN(c2ccc(O)cc2)CC1)c1ccc[nH]1,test_scaffolds
+Cc1ccncc1NC(=O)N(C)CC(C)(C)CN1CCOCC1,test_scaffolds
+CCOc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
+CS(=O)(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
+CN(Cc1ccc(Cl)cc1)S(=O)(=O)N1CCOC(C#N)C1,test_scaffolds
+O=C(NCC1Cc2ccccc2O1)N1CCN(CC(F)F)CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2F)c1C,test_scaffolds
+COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2c1,test_scaffolds
+CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(C(C)=O)cc2)c1,test_scaffolds
+Cn1nccc1C(=O)NCCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
+CC(C)c1ncc(Cl)c(-c2nc(-c3ccc(C#N)cn3)no2)n1,test_scaffolds
+O=C(Nc1ccccc1)c1cnc(C(F)(F)F)nc1,test_scaffolds
+CCOCc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
+COc1cc(CNC(=O)c2csnn2)ccn1,test_scaffolds
+O=C(NCCCN1CCCC1=O)c1cn(-c2ccccc2)nn1,test_scaffolds
+CCN(CC1CCOC1)C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
+CNc1nc2c(C)c(Br)c(C)cc2o1,test_scaffolds
+CC(CNC(=O)CCc1cccs1)N(C)c1ccccc1,test_scaffolds
+COC1CCCC(OC(=O)Cc2c(F)cccc2F)C1,test_scaffolds
+CNC(=O)C1CCC(NC(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
+O=C(NCc1ccncc1)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
+COc1ccc(C=Cc2nc(C3CCOCC3)no2)cc1O,test_scaffolds
+O=C(Nc1cccc(C(F)(F)F)c1)c1cncnc1,test_scaffolds
+CCn1cc(C(=O)N(C)c2nc3ccccc3s2)cn1,test_scaffolds
+NC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccco1,test_scaffolds
+CCc1ccc(CNC(=O)COc2cccc(OC)c2)s1,test_scaffolds
+Cn1ccc(CN2CCN(c3cc(F)ccc3F)CC2)c1,test_scaffolds
+CC(O)(CNC(=O)C1CCCN1C(=O)c1ccco1)C(F)(F)F,test_scaffolds
+CCN(Cc1cccc(Cl)c1)C(=O)c1ccc[nH]1,test_scaffolds
+Cn1ncc(N2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)cc1=O,test_scaffolds
+Cc1cc(CNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)o1,test_scaffolds
+COC(=O)C(C)(NS(=O)(=O)c1cc(F)ccc1F)C1CC1,test_scaffolds
+Fc1cccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)c1,test_scaffolds
+Cc1oc(C(=O)N2CCCC2c2cccn2C)cc1S(N)(=O)=O,test_scaffolds
+COCCNC(=O)Cc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
+Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCCc1ccccc1,test_scaffolds
+CC(=O)Nc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
+CC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
+Cc1nc2ccc(NC(=O)CSc3nncs3)cc2o1,test_scaffolds
+NC(=O)C1Cc2ccccc2CN1Cc1ccccc1C(F)(F)F,test_scaffolds
+N#Cc1c(F)cccc1N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
+CC1NC(=O)C2CC(NC(=O)c3cccs3)CCN2C1=O,test_scaffolds
+Cc1nc(SCCO)c2c(-c3cccs3)csc2n1,test_scaffolds
+Cc1cc(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)no1,test_scaffolds
+CCc1nn(CC(O)c2cccc(F)c2)c(=O)c(C#N)c1CC,test_scaffolds
+COc1ccc(C2(NCC(=O)NC3CCOCC3)CCCC2)cc1,test_scaffolds
+CC(=O)NC1CCCN(C(=O)CSc2nc(C)cs2)C1,test_scaffolds
+Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1Cl,test_scaffolds
+CN(C)S(=O)(=O)c1ccc(-c2ccc[nH]c2=O)cc1,test_scaffolds
+CCOC(=O)C1CCCN1C(=O)c1cc(C)on1,test_scaffolds
+CC(C)c1noc(CCNCc2ccc3c(c2)CC(C)(C)O3)n1,test_scaffolds
+O=C1COc2ccc(C(=O)Nc3cccc(O)c3)cc2N1,test_scaffolds
+Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2C)c1,test_scaffolds
+Cc1ccc(-c2cc(C(=O)N(C)Cc3nncn3C(C)C)n[nH]2)cc1,test_scaffolds
+Cc1noc(C)c1CCC(=O)Nc1cccc(Cl)c1F,test_scaffolds
+CCn1c(C)ccc(C(=O)N2CCCCC2c2ccc(F)cc2)c1=O,test_scaffolds
+Cn1cnnc1Sc1ccc(NC(=O)CNC(=O)C(C)(C)C)cc1,test_scaffolds
+O=C(NCc1noc(-c2ccc(F)cc2)n1)c1cccc(F)c1,test_scaffolds
+COc1cc(C)c(-c2csc(CCCO)n2)cc1C,test_scaffolds
+CC(C)(CNC(=O)COc1cccc(C(N)=O)c1)c1ccncc1,test_scaffolds
+CC(Cc1ccccc1)C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
+O=C(c1cc[nH]n1)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
+NC(=O)c1ccc(C(=O)OCCc2cccs2)cn1,test_scaffolds
+NC(=O)c1cnn(CCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
+Cc1n[nH]cc1NC(=O)CCc1ccc(Cl)cc1,test_scaffolds
+CC1CC(C)CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1,test_scaffolds
+Cc1cc(C(N)=O)c2cccc(C(F)(F)F)c2n1,test_scaffolds
+CC(C)n1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
+CC(NC(=O)CC(C)(C)c1ccccc1)C1CCCO1,test_scaffolds
+CC(=O)c1cc2ccc3c(c2oc1=O)CN(Cc1cccs1)CO3,test_scaffolds
+COC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)c1cccnc1OC,test_scaffolds
+CN1CCN(C(=O)Cn2ccc3ccc(Br)cc32)CC1,test_scaffolds
+N#Cc1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
+CC(=O)Nc1ccc(NCc2ccnn2C)cc1Cl,test_scaffolds
+Cc1ccc(OCC(=O)Nc2ccc(-c3nc(C)no3)cc2)cc1,test_scaffolds
+CCOC(=O)C1CCN(C(=O)c2ccnn2CC)CC1,test_scaffolds
+COc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1,test_scaffolds
+COc1ccccc1C(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
+CCc1cc(-c2cccc(N)c2)nc(N2CCCC2)n1,test_scaffolds
+O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
+CC(Cc1cnccn1)NC(=O)c1csc(-c2cccs2)n1,test_scaffolds
+CN(C)C(=O)c1cccc(NC(=O)NCCc2cccc(Cl)c2)c1,test_scaffolds
+CCOC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1,test_scaffolds
+Cc1cnc(C(=O)NCC(c2c(F)cccc2F)N(C)C)cn1,test_scaffolds
+CC(=O)Nc1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
+COc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1,test_scaffolds
+O=C(NCC1CC(=O)N(C2CC2)C1)NC1CCc2ccccc21,test_scaffolds
+Cc1ccc(Cl)cc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
+CC(C)Cn1cc(NCc2cnc(-c3cccnc3)s2)cn1,test_scaffolds
+CCc1cc(C(=O)Nc2nc(CC)c(C)s2)[nH]n1,test_scaffolds
+O=C(NC1CC1c1ccc(Br)cc1)c1cccc(F)n1,test_scaffolds
+CC(C)(C)Cc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
+Cc1ccc(CNC(=O)CN(C)C(=O)c2ccco2)cc1,test_scaffolds
+OCc1nnn(-c2nccs2)c1-c1cccc(F)c1,test_scaffolds
+CN(C)C(=O)c1cccc(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
+CC(C)(C)C(=O)NCCC(=O)Nc1cccc2cccnc12,test_scaffolds
+O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
+Cc1cnc(CN2CCN(CC(O)c3ccccc3)C(C)C2)cn1,test_scaffolds
+CC(C)C(=O)Nc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
+COc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1OC,test_scaffolds
+O=C(Nc1ccccc1-n1cncn1)C1CC=CCC1,test_scaffolds
+O=C(C1C2CCC(C2)N1C(=O)C1CC1)N1CCOCC1,test_scaffolds
+CCn1nc(C(=O)NCc2nc(-c3ccccc3)no2)cc1C,test_scaffolds
+COc1cccc(-c2cnnc(N(C)CCn3nc(C)cc3C)n2)c1,test_scaffolds
+Cc1ccc2[nH]c(=O)cc(C(=O)N3CCCC(c4ccn[nH]4)C3)c2c1,test_scaffolds
+CC(C)C(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+Cc1cc(C(=O)N(Cc2ccc3c(c2)OCCO3)C2CCCC2)on1,test_scaffolds
+CCC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccc(C)cc1,test_scaffolds
+CCc1ccc(CC)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
+CCNC(=O)CN1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1,test_scaffolds
+CCC1CNc2cc(C(=O)CNCc3ccco3)ccc2O1,test_scaffolds
+CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1cccc(F)c1)CS2,test_scaffolds
+Cc1ccccc1CC(=O)C(C#N)c1ccccn1,test_scaffolds
+CN(C)c1cccc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
+Cc1ncc(CN(C)C(=O)c2sc(-c3ncccn3)nc2C)s1,test_scaffolds
+O=C(NCC(c1ccsc1)N1CCOCC1)c1ccccc1,test_scaffolds
+CC(C)n1nnc(CO)c1CCCOc1ccccc1,test_scaffolds
+Cc1nsc(N2CCN(Cc3ccc(C4CC4C)o3)CC2)n1,test_scaffolds
+Cc1c(NCc2ccnn2C)cnn1-c1ccccc1F,test_scaffolds
+CCCC1CCC(NC(=O)c2ccnc(F)c2)CC1,test_scaffolds
+Cc1noc(CCCC(=O)NCCc2c(Cl)cccc2Cl)n1,test_scaffolds
+CC1=NC(=O)C(CC(=O)N2CCN(c3ccccc3)CC2)C(C)=N1,test_scaffolds
+Cc1ccccc1C(C)NC(=O)COc1ccc2c(c1)OCO2,test_scaffolds
+c1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc2n1,test_scaffolds
+c1ccc(-c2nc(CN3CCOC(Cn4cncn4)C3)cs2)cc1,test_scaffolds
+CCn1c(=O)cc(C(C)C)c2ccc(OCC(=O)N3CCCC3)cc21,test_scaffolds
+COc1cc(Cl)c(NC(=O)N(C)C2CCC2)cc1OC,test_scaffolds
+CCCCOCC(=O)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
+Cc1cc(C(=O)NCCc2cc3ccccc3[nH]2)n(C)n1,test_scaffolds
+Cc1ccc(CC(=O)Nc2ccnc3ccnn23)cc1,test_scaffolds
+COc1ccccc1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
+CCN1CCN(C(=O)CCC(O)c2cccc(N)c2)CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)N1CCC(c2cnn(C)c2)CC1,test_scaffolds
+CCOC(=O)c1ccc(N2CCCN(C(=O)NC3CC3)CC2)nc1,test_scaffolds
+Cc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
+Cc1ccoc1C(=O)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
+CCOC(=O)c1ccc(NC(=O)OCc2ccco2)cc1,test_scaffolds
+N#CC1(NC(=O)COc2ccccn2)CCCCC1,test_scaffolds
+Cc1ccc2nc(CN(C)CC(C)C#N)cc(=O)n2c1,test_scaffolds
+CCCc1cc(=O)[nH]c(SC(C)C(=O)N2CCOCC2)n1,test_scaffolds
+Cc1nc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)cn1C,test_scaffolds
+O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccccc1Cl,test_scaffolds
+COc1cc(CNc2onc(C)c2C)ccc1Cl,test_scaffolds
+CN(Cc1cccc(C#N)c1)C(=O)Nc1c[nH]nc1-c1ccccn1,test_scaffolds
+CN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(Br)c1,test_scaffolds
+Cc1noc(C)c1CN(C)C(=O)CN1C(=O)OCC1c1ccccc1,test_scaffolds
+c1nc(NCc2ccc3c(c2)OCO3)c2nc3n(c2n1)CCCCC3,test_scaffolds
+CCCCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
+COc1ccc(NC(=O)c2cc(Br)cn2C)cn1,test_scaffolds
+CN(C)C(=O)C1CCCN1C(=O)c1cscn1,test_scaffolds
+COc1cccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
+CCCc1cc(C(=O)NCC2CCCO2)cs1,test_scaffolds
+CC(C)CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+Brc1ccccc1NCCOCc1ccco1,test_scaffolds
+COc1ccccc1NC(=O)N(C)CCOc1ccccc1,test_scaffolds
+CC(O)CCNC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
+O=C(CCNC(=O)c1cccs1)Nc1cccc(Cl)c1,test_scaffolds
+CNC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
+CCS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
+CC(=O)NC(CC(=O)NCC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
+CCN(CC)Cc1c(O)c(=O)cc(CO)n1Cc1ccccn1,test_scaffolds
+CSc1ccc(C)c(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
+Nc1nncc(-c2ccccc2)c1C(=O)NCc1cccnc1,test_scaffolds
+Fc1ccc2oc(CN3CCOCC34CCC4)cc2c1,test_scaffolds
+CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2,test_scaffolds
+O=C(COc1ccc2c(c1)CCC2)NCc1nc2ccccc2[nH]1,test_scaffolds
+Cc1cc(C)cc(CN2CCN(C(=O)c3ccc[nH]3)CC2=O)c1,test_scaffolds
+COc1ccc(OC)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
+OCc1csc(Cc2cccc3ccccc23)n1,test_scaffolds
+CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1,test_scaffolds
+OCC1(CSc2nc(-c3ccccn3)n[nH]2)COC1,test_scaffolds
+COc1cc(OC)cc(C(=O)N(C)Cc2ccnn2C)c1,test_scaffolds
+Cc1cc(C)c(OCC(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
+O=C(NCCOc1cccnc1)C1CC1c1ccc(F)cc1,test_scaffolds
+COCc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
+O=C(OCC#Cc1ccccc1)c1cccc(NC(=O)C2CCCO2)c1,test_scaffolds
+CC(C)C(C)N(Cc1ccco1)C(=O)CCn1cncn1,test_scaffolds
+CCc1cc(NCc2ccc(-n3cncn3)cc2)n2nccc2n1,test_scaffolds
+CCOC(=O)c1cc2cccc(C)c2nc1C(=O)OCC,test_scaffolds
+Cc1ccc(OCC(=O)NCCCN2CCCCCC2=O)cc1,test_scaffolds
+CCNC(=O)Nc1ccc(-c2ccc(C(N)=O)s2)cc1OC,test_scaffolds
+NC(=O)C1CCCC1NC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
+O=C(CCc1ccc(NC(=O)c2cc3ccoc3cn2)cc1)NC1CC1,test_scaffolds
+Cc1ccnc(NC(=O)C2CC(=O)N(C3CC3)C2)c1,test_scaffolds
+COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,test_scaffolds
+CCn1c(C)cc(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c1C,test_scaffolds
+Cn1cc(C2(C)CN(CCN3CCCc4ccccc43)CCO2)cn1,test_scaffolds
+Cc1occc1C(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
+CCOc1cccc2cc(C(=O)Nc3cc(C)on3)oc12,test_scaffolds
+O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
+O=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1,test_scaffolds
+CN(C)C(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1Cl,test_scaffolds
+C=Cc1nc2c(C(=O)OC)c(-c3cccnc3)cc(C)n2n1,test_scaffolds
+Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1,test_scaffolds
+COc1ccccc1CN1CCN(C(=O)C(C)OC)CC1,test_scaffolds
+COC(=O)C(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C1CC1,test_scaffolds
+CCC(C)NC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
+O=C(CN1CCOCC1)Nc1ccc(C(F)(F)F)cc1Cl,test_scaffolds
+Cc1c[nH]nc1-c1nnc2ccc(Br)cn12,test_scaffolds
+Cc1noc(CNC(c2nc(C)no2)C(C)C)n1,test_scaffolds
+N#Cc1cccnc1N1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
+Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,test_scaffolds
+O=C(Nc1ccc(-c2csnn2)cc1)c1cc(Cl)c[nH]1,test_scaffolds
+COCCOc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
+CCc1ncc(CN(C)S(=O)(=O)c2cn(C(C)C)cn2)s1,test_scaffolds
+Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc[nH]c1=O,test_scaffolds
+O=C(Nc1cc(F)ccc1F)c1cccc2ncccc12,test_scaffolds
+Nc1cc2c(cc1OCCOc1ccccc1)OCCO2,test_scaffolds
+CCCCc1cc(NC(=O)CCc2cnn(C)c2C)[nH]n1,test_scaffolds
+O=C(CC1CCCCC1)NCc1ccccc1CN1CCOCC1,test_scaffolds
+O=C(Nc1ccccc1Br)NC1CC1,test_scaffolds
+O=C(COc1ccc(F)cc1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
+CC(CC(=O)Nc1cccnc1)NC(=O)c1ccccc1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccccc1Cl)O2,test_scaffolds
+O=C(Cn1ccc2c(Cl)cccc21)Nc1ccc(O)cc1,test_scaffolds
+CN(C1CCCCC1)S(=O)(=O)NCc1cccnc1-n1cccn1,test_scaffolds
+CC(C)c1nnc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)s1,test_scaffolds
+c1cnc(-n2cccn2)c(CNc2ccc3nnnn3n2)c1,test_scaffolds
+Cc1ccc(CC(=O)N2CCCN(c3cccnn3)CC2)s1,test_scaffolds
+COc1ccccc1CC(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
+CCc1nn(CC(O)c2ccc(C)c(C)c2)c(=O)c(C#N)c1CC,test_scaffolds
+O=C(Cc1cn2ccsc2n1)N1CCC1c1ccc(Cl)cc1,test_scaffolds
+Cc1ccc(O)c(C(=O)N(C)CC2COc3ccccc3O2)c1,test_scaffolds
+COc1ccc2[nH]c(C(=O)N3CCC(c4ccncc4)CC3)cc2c1,test_scaffolds
+CCC(=O)Nc1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
+NC(=O)Nc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
+Cc1ccc(C)c(OCCC(=O)Nc2cccc(O)c2)c1,test_scaffolds
+Cc1[nH]ncc1CCCNC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
+CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccccc1F,test_scaffolds
+Cc1cc(=O)c(C(=O)N2CCCC(COc3ccc(F)cc3)C2)c[nH]1,test_scaffolds
+CC(=O)N1CCCC2(CN(CC3CCCCC3)CCO2)C1,test_scaffolds
+CC1CCCC(CNC(=O)N2CCN(S(C)(=O)=O)CC2)C1,test_scaffolds
+O=C(Cn1ccc2ccccc21)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
+Cc1ccc(C2CC2C(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)s1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2cccc(F)c2)c1C,test_scaffolds
+Cc1csc(-n2nnc(CO)c2-c2ccc(C)c(C)c2)n1,test_scaffolds
+CCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
+Cc1ccc(-c2nnc(CNCCc3[nH]nc4c3CCCC4)o2)n1C,test_scaffolds
+CCC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
+Cc1nc(C(C)C)sc1C(=O)NCc1ncc2c(n1)CCC2,test_scaffolds
+Nc1nc(SCC(=O)Nc2ccc(OC(F)F)cc2)n[nH]1,test_scaffolds
+Cc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1N,test_scaffolds
+CC(C)c1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
+CC(C)c1ccnc(CCOc2ccccc2N)n1,test_scaffolds
+O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCC1,test_scaffolds
+CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccc(C)cc2)c1,test_scaffolds
+CC(OC(=O)C1CC1(Cl)Cl)C(=O)Nc1ccccc1,test_scaffolds
+COc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ccn1,test_scaffolds
+Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(Br)cc1,test_scaffolds
+O=C(c1ccccn1)N1CCCN(c2ncccn2)CC1,test_scaffolds
+CC(=O)c1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
+CSc1cccc(NC(=O)N2CCC(Cc3nc(C)no3)CC2)c1,test_scaffolds
+CCCc1cc(=O)[nH]c(N2CCN(C(=O)OCC)CC2)n1,test_scaffolds
+COc1cc(C)sc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
+Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCC(O)C2)c1,test_scaffolds
+Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccc(C#N)cc2)n1,test_scaffolds
+CCCc1cc(=O)[nH]c2nnc(SCc3ccccc3F)n12,test_scaffolds
+COc1ccc(NC(=O)NC2CCC(O)CC2)cc1Br,test_scaffolds
+Cc1nnc(CN(C)Cc2nc(-c3cccc(Cl)c3)oc2C)o1,test_scaffolds
+Cc1ccnn1CCC(=O)NC1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
+N#Cc1nccnc1NCCCOc1cccc2cccnc12,test_scaffolds
+CNC(=O)C(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
+CNS(=O)(=O)c1cc(NCc2ccoc2)ccc1C,test_scaffolds
+Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1C(F)(F)F,test_scaffolds
+CC(=O)Nc1cccc(NC(=O)N(Cc2cccc(C)c2)C2CC2)c1,test_scaffolds
+CCOC(=O)c1cn2nc(-c3cccc(OC)c3)c(C)c2[nH]1,test_scaffolds
+CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(C#N)c1,test_scaffolds
+CC(CNC(=O)Nc1cccc2c1OCCO2)N(C)c1ccccc1,test_scaffolds
+Cc1cc(C)c(NC(=O)NC2(CCO)CCCCC2)c(C)c1,test_scaffolds
+COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1C(C)C,test_scaffolds
+Cc1cc(C)cc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
+CN(CCC#N)Cc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
+Cc1ccc(C)c(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
+O=C(COC(=O)C1CC1)NCc1ccc(Cl)cc1Cl,test_scaffolds
+CC(=O)c1sc(C)nc1-c1ccccc1Cl,test_scaffolds
+CC(C)(C)c1nc(CNC(=O)CCSc2ccccn2)no1,test_scaffolds
+COc1cccc(-c2noc(N3CCCC(C)C3)n2)c1,test_scaffolds
+CCCNC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1,test_scaffolds
+CC1(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1(Cl)Cl,test_scaffolds
+CCn1nc(C)c(C(=O)Nc2nc3ccccc3s2)c1C,test_scaffolds
+CNC(=O)c1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1,test_scaffolds
+CC(=CC(=O)OCC1CCCCO1)c1ccccc1F,test_scaffolds
+Nc1nc(-c2c(CO)[nH]c3cccc(Cl)c23)co1,test_scaffolds
+CCn1c(CNc2nc(C)nc3c(C)n(C)nc23)nc2ccccc21,test_scaffolds
+CCC(NC(=O)c1cn2c(n1)CCCC2)c1ccc(OC)cc1,test_scaffolds
+O=C(CSc1nncs1)NCc1cc2ccccc2o1,test_scaffolds
+Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
+COc1ccsc1S(=O)(=O)N(C)CCc1ccccn1,test_scaffolds
+CN(CCC(F)(F)F)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
+CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cccn1C,test_scaffolds
+COc1ccccc1C(=O)NCCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
+Cc1cccc(NC(=O)C2CNCc3ccccc32)c1C,test_scaffolds
+O=C(CSc1nnc(-c2ccncc2)o1)N1CCCC1,test_scaffolds
+CC(C)c1ccc(C#N)c(N2CCC3(CCCN(CCO)C3=O)C2)n1,test_scaffolds
+Cc1noc(C)c1CC(=O)Nc1nnc(Cc2ccccc2)s1,test_scaffolds
+Cc1ccc(OCC(=O)N2CCCC(CNC(=O)C(C)C)C2)cc1,test_scaffolds
+NC(=O)N1CCC(CCCC2CCN(C(N)=O)CC2)CC1,test_scaffolds
+Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NC3CCCCCC3)n2)n1,test_scaffolds
+Cc1cc(C)n(-c2ncnc(NCCc3cccs3)c2N)n1,test_scaffolds
+O=C(Cc1cccs1)N1CCc2nnc(-c3ccccn3)n2CC1,test_scaffolds
+CCc1nc2ccccc2n1CC(=O)NC(C)c1cccs1,test_scaffolds
+Cc1c(CC(=O)NC2CC2)c2c(n1Cc1ccccc1)CCCC2=O,test_scaffolds
+CC(Cn1cncn1)NC(=O)c1ccc2c(c1)CCCC2,test_scaffolds
+COc1ccc(CC(C)CNC(=O)Nc2c[nH]c(=O)c(C)c2)cc1,test_scaffolds
+O=C(NCCNC(=O)C1CCN(c2ncccn2)CC1)c1ccoc1,test_scaffolds
+c1cc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)ncn1,test_scaffolds
+COc1cccc(-c2cc(CN(Cc3ccccc3)C(C)=O)no2)c1,test_scaffolds
+COC(=O)CNC(=O)c1sc(-n2cccc2)nc1-c1ccccc1,test_scaffolds
+Cc1nc2ccc(NC(=O)N(C)CC3CC3)cc2o1,test_scaffolds
+Cc1nc(-c2ccsc2)sc1C(=O)NC(C)c1ccccn1,test_scaffolds
+Cc1sc(=O)n(CC(=O)NCc2ccncc2)c1C,test_scaffolds
+O=C(CCNC(=O)c1ccco1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
+CCOc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1,test_scaffolds
+Fc1ccc(-c2ncncn2)cc1Br,test_scaffolds
+O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1csnn1,test_scaffolds
+O=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2ccccc2n1,test_scaffolds
+CCCC1COCCN1C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
+Cc1ccc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)s1,test_scaffolds
+O=C(NCc1ccncc1)C1(c2cccc(F)c2)CCCCC1,test_scaffolds
+CN(CCc1ccccn1)C(=O)CCc1ccccc1O,test_scaffolds
+C#CCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,test_scaffolds
+CC(=O)Nc1ccccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
+CN1C(=O)C(C)(C)c2cc(NC(=O)C3CC3)ccc21,test_scaffolds
+CC(C)c1nnc(CNC(=O)c2cccc3c2oc(=O)n3C)n1C,test_scaffolds
+Cc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,test_scaffolds
+CCS(=O)(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
+CSc1cccc(NC(=O)c2cnc(C)nc2N)c1,test_scaffolds
+Cc1ccc(NC(=O)N(CC(O)c2ccccc2)C2CC2)cc1,test_scaffolds
+Cc1nc(C2CN(C(=O)c3csc4c3CCCC4)CCO2)no1,test_scaffolds
+O=C(NCC(O)c1cccs1)c1ccccc1F,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)NCc1cccc(Cn2cccn2)c1,test_scaffolds
+CCC(C)(NC(=O)Cc1c(F)cccc1F)c1nccs1,test_scaffolds
+COc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1,test_scaffolds
+Nc1c(Nc2cccnc2)ncnc1Nc1ccccc1F,test_scaffolds
+Nc1cc(Cl)ccc1OCC(=O)N1CCCCC1,test_scaffolds
+N#CC1CCCC1NC(=O)Cc1c(F)cccc1Cl,test_scaffolds
+CCCCC(=O)Nc1c(C)nc2cc(C)ccn2c1=O,test_scaffolds
+CCc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,test_scaffolds
+Cc1cc(NC(=O)Cn2nc(-c3ccccc3C)ccc2=O)no1,test_scaffolds
+Cc1nn(C)c(C)c1C(=O)Nc1ccc(N2CCc3ccccc32)cc1,test_scaffolds
+OCc1cn(Cc2ccccc2F)c2ccccc12,test_scaffolds
+CC(C)OCC(=O)Nc1ccnc2ccc(Cl)cc12,test_scaffolds
+CN1C(=O)c2ccc(Cl)cc2NC1c1ccsc1,test_scaffolds
+CC1(C)OC2C(CO)OC(n3cnc4c(=O)[nH]cnc43)C2O1,test_scaffolds
+NC(=O)c1nnsc1N1CCC(c2ccccc2)CC1,test_scaffolds
+O=C(c1cc(-c2cccs2)n[nH]1)N1Cc2cncnc2C1,test_scaffolds
+O=C(NC1(c2cccc(F)c2)CCOCC1)c1cccs1,test_scaffolds
+O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)C1CC1c1ccccc1,test_scaffolds
+COC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
+CCN(C(=O)Cc1csc(-c2ccoc2)n1)C(C)c1cccnc1,test_scaffolds
+N#Cc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
+Nc1n[nH]c(-c2cccc(F)c2)c1-c1ccccn1,test_scaffolds
+CCc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1,test_scaffolds
+COc1ccccc1S(=O)(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
+O=C(Nc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
+Cc1ccc(OCc2nc3ccccc3n2CC#N)cc1,test_scaffolds
+CC1CCC(NC(=O)CN2CCN(C(=O)Cc3ccc[nH]3)CC2)CC1,test_scaffolds
+N#Cc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
+C=CCN(CC(F)(F)F)C(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
+Cc1ccc(-c2ncc(C(=O)N3CCC(C(N)=O)CC3)c(=O)[nH]2)cc1,test_scaffolds
+Cc1c(CCC(=O)Nc2ccccc2F)c(=O)oc2cc(O)ccc12,test_scaffolds
+NS(=O)(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
+COc1cccc(C(=O)Nc2nc3ccccc3n2C)c1OC,test_scaffolds
+N#CC(CC(=O)N1CCc2ccccc2C1)c1cccs1,test_scaffolds
+Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1C,test_scaffolds
+Cc1sc(-c2ccco2)nc1C(=O)Nn1cnc2ccccc21,test_scaffolds
+COc1nc(OC)nc(N2CCC3(CCOCC3)CC2)n1,test_scaffolds
+Cc1cnn(CCC(=O)Nc2cccc(-c3nc[nH]n3)c2)c1,test_scaffolds
+CCCOc1ccc(-n2ncc3cccnc32)cc1CO,test_scaffolds
+Fc1ccc(C(F)(F)F)cc1NCc1ccco1,test_scaffolds
+CCCc1n[nH]c(SCc2nnc(Cc3ccccc3)o2)n1,test_scaffolds
+CN1C(=O)c2ccccc2C(=O)C2(C)CN(C(=O)c3ccccc3)CC12,test_scaffolds
+O=C(c1ccncc1)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
+CC1(NC(=O)Cc2cccc3cccnc23)Cc2ccccc2C1,test_scaffolds
+CN(Cc1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1,test_scaffolds
+Cc1cc(NC(=O)C(C)OCC(F)(F)F)c2ncccc2c1,test_scaffolds
+COc1ccc(-n2cc(CO)c(=O)cc2C)cc1OC,test_scaffolds
+Nc1ccc(Cl)cc1NC(=O)CCOc1ccccc1,test_scaffolds
+Cc1cc(SCC(=O)NCCC#N)nc2ccccc12,test_scaffolds
+Cc1ccnc(Nc2ccc(NCCNC(=O)c3ccco3)nn2)c1,test_scaffolds
+Cc1cccc(CNC(=O)NC(C)c2nc(C)cs2)c1,test_scaffolds
+CCC(CC)c1cc(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)[nH]n1,test_scaffolds
+N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccc(F)cc2c1,test_scaffolds
+CC(C)C(=O)Nc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
+CCn1nccc1CN(C)C(=O)c1ccnn1C(F)F,test_scaffolds
+O=C(NCc1ccccc1Oc1ccccc1)NC1CCC(O)CC1,test_scaffolds
+CC(O)c1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
+Cn1ncc(Cl)c1C(=O)NCCn1cc(Br)cn1,test_scaffolds
+COC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
+CC(Sc1nnnn1C(C)(C)C)C(=O)N(C)Cc1ccccc1,test_scaffolds
+CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc21,test_scaffolds
+COc1ccc(CN(C)C(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
+O=C(NCc1ccc(Cn2cncn2)cc1)c1cnn2ccccc12,test_scaffolds
+Cc1nnc(CC2OCC3CN(C(=O)Cc4ccco4)CCC32)o1,test_scaffolds
+CN(C)C(=O)NC1CN(S(C)(=O)=O)C2CCCOC12,test_scaffolds
+COC(=O)CC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
+CCCN1C(=O)CCC2CN(C(=O)CCc3ccccn3)CCC21,test_scaffolds
+O=C(NCc1cccc(O)c1)c1cc(Br)c[nH]1,test_scaffolds
+COc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
+CCC(NC(=O)Cc1ccccc1C)c1ccccc1,test_scaffolds
+CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
+Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1cccc(Cl)c1,test_scaffolds
+COc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
+Cc1cc(C)n(CCOC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
+CCNc1ncc(C(=O)Nc2ncccn2)cc1Cl,test_scaffolds
+Cc1cc(CN2CCN(S(=O)(=O)C(C)C)CC2)on1,test_scaffolds
+Nc1nc2cccc(Cl)c2n1CCc1ccco1,test_scaffolds
+CCOC(=O)c1c2n(c3cc(Cl)ccc3c1=O)CCCCC2,test_scaffolds
+Cc1cc(C)cc(CCNC(=O)Nc2cc(C(N)=O)ccc2C)c1,test_scaffolds
+CCCn1c(O)nnc1SCc1cc(F)cc2cccnc12,test_scaffolds
+CC(CNC(=O)CCn1cncn1)N(C)c1ccccc1,test_scaffolds
+O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,test_scaffolds
+CN(C(=O)CNc1cccc(C(=O)N2CCCC2)c1)c1ccccc1,test_scaffolds
+O=C(c1cc(Cl)ccc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
+CC(C)(C)CC(C)(C)NC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
+Fc1cc(Br)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
+C=CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
+CC1(C)CNC(=O)c2nc(CCn3cccn3)[nH]c2C1,test_scaffolds
+Cc1nc(-c2ccccn2)sc1C(=O)N1C(C)CCCC1C,test_scaffolds
+CCn1cnnc1CCNc1nccc(C2CCCC2)n1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
+CCOCCn1nc(C)cc1C(=O)N(C)C1CCCc2ccccc21,test_scaffolds
+Cc1nc(CCCNC(=O)C2CCN(C(=O)C3CC3)CC2)sc1C,test_scaffolds
+COc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccon3)n2)cc1,test_scaffolds
+CCCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2nccc2n1,test_scaffolds
+C=Cc1ccc(C(=O)N2CCOC(Cc3cccc(OC)c3)C2)cc1,test_scaffolds
+NS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
+O=C(c1cccc2c1NCCC2)N1CCOC(C(F)(F)F)C1,test_scaffolds
+CCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,test_scaffolds
+CC(=O)c1cc(C(=O)N(C)Cc2c(F)cccc2Cl)n(C)c1,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
+O=C(Nc1ccc2cc[nH]c2c1)C1(c2ccccc2)CCOCC1,test_scaffolds
+CCc1nc2nc(C)cc(Nc3ccc(OC)cc3)n2n1,test_scaffolds
+Cc1cc(C)n(CCc2ccc(Cl)cc2)c(=O)c1C#N,test_scaffolds
+OCCN(CCO)c1ccc2cc(Br)ccc2n1,test_scaffolds
+Cc1noc(COCC(=O)N2C(C)CC(c3ccccc3)C2C)n1,test_scaffolds
+Fc1cc(F)c2nc(C(F)(F)F)cc(Cl)c2c1,test_scaffolds
+COCC(C)NC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
+Cc1ccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c(C)c1,test_scaffolds
+Cc1ccccc1-c1noc(=O)n1CCOC(C)C,test_scaffolds
+CC(C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCOCC1,test_scaffolds
+CC(C)CCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
+Cc1cnn(CC2CCCCN2C(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
+CCOc1cc(CNC(=O)Cc2ccccc2Cl)ccc1OC,test_scaffolds
+CC(CCc1ccc(Br)cc1)NC(=O)C1COCCO1,test_scaffolds
+O=C(Cn1nnc(-c2ccsc2)n1)Nc1cc(F)ccc1F,test_scaffolds
+N#Cc1c(F)cccc1NCCNC(=O)c1cc(C2CC2)[nH]n1,test_scaffolds
+CNC(=O)c1c(-c2ccc(OC)c(Cl)c2)cnnc1N,test_scaffolds
+Nc1cccc(CCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1,test_scaffolds
+Cc1ccc2c(c1)CCCN2C(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
+CC(Sc1nnnn1C1CCCC1)C(=O)NC1CCCCC1,test_scaffolds
+O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCn1ncccc1=O,test_scaffolds
+Cc1cccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
+CN(CCC#N)C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
+CC(Sc1nncs1)C(=O)N1CCCCCC1,test_scaffolds
+CN(Cc1ccccc1F)C(=O)CN1CCCCC1=O,test_scaffolds
+CN(CC1CCCN1c1cccnn1)c1cnc2ccccc2n1,test_scaffolds
+Cc1ccc(C)c(CC(=O)NCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
+CCNC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1,test_scaffolds
+CC(O)c1nc2cc(O)ccc2n1-c1ccccc1N,test_scaffolds
+Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1F,test_scaffolds
+O=C(Cc1ccc[nH]1)NCCOc1cccc2ccccc12,test_scaffolds
+CC(Oc1cccnc1)C(=O)N1CCn2cccc2C1C,test_scaffolds
+Cc1ccc(C(=O)NC(C)C2CC2c2ccccc2)c(=O)[nH]1,test_scaffolds
+CC1(C(=O)NCc2cccc(F)c2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
+OCc1ccccc1OCCOc1ccc(F)cc1F,test_scaffolds
+CNc1ccc(C(=O)NC(C2CC2)C2CC2)cc1C,test_scaffolds
+CC(C)CCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
+CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cc1cccc(O)c1,test_scaffolds
+Cc1cnn(CCC(=O)NCCCN2CCOCC2)c1,test_scaffolds
+CC1CCC(OC(=O)CSc2ncn[nH]2)CC1,test_scaffolds
+CCN(CC)C(=O)c1ccc(-c2cccs2)cc1,test_scaffolds
+Fc1ccc(-c2ccco2)cc1NCc1noc(-c2ccoc2)n1,test_scaffolds
+COCC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
+COC(=O)c1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1,test_scaffolds
+CCc1nc(C2CCCN(C(=O)c3ccccc3F)C2)no1,test_scaffolds
+CS(=O)(=O)Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
+Cc1ccc2ncc(C(=O)NCC3(C)COC3)n2c1,test_scaffolds
+CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(F)cc1)CC(=O)N2,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
+CN(Cc1cccc2ccccc12)C(=O)C1CNCC(=O)N1,test_scaffolds
+CCNC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
+COc1cc(-c2nc3ccccc3c(=O)n2N)cc(OC)c1OC,test_scaffolds
+CNC(=O)c1cnc(CCOc2cccc(C)c2)nc1N,test_scaffolds
+COCCC1(CNC(=O)N2CCC3(CCOC3)C2)CCC1,test_scaffolds
+Cc1nccc(CNC(=O)NC(C)c2cccc(OC(C)C)c2)n1,test_scaffolds
+Cc1ccc(S(=O)(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
+Cc1noc(C)c1C1CCCN1C(=O)c1nn(C)cc1Cl,test_scaffolds
+CNC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
+NC(=O)CNC(=O)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
+CC(C)OCC(=O)NCc1cccc2cccnc12,test_scaffolds
+CCN(C(=O)CCNC(=O)c1ccsc1)c1cccc(F)c1,test_scaffolds
+COc1ccc(NC(=O)NCC(C)Oc2ccccc2)cc1OC,test_scaffolds
+Cn1nc(CNC(=O)CCCc2ccccc2)cc1C1CC1,test_scaffolds
+COc1ccccc1-c1nnc(SCC(=O)N2CCC(C)CC2)o1,test_scaffolds
+CC(=O)c1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
+N#CC(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
+CC(NC(N)=O)C(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
+CN(C(=O)CC1C=CCC1)c1nc2ccccc2n1C,test_scaffolds
+CNc1nc(-c2ccc3c(c2)N(C)C(=O)CCO3)cs1,test_scaffolds
+CC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1,test_scaffolds
+N#Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)ccc1F,test_scaffolds
+COCCNC(=O)C1Cc2ccccc2N2CCCC12,test_scaffolds
+CCC(=O)N1CCN(Cc2cc(OC)ccc2Br)CC1,test_scaffolds
+O=C(NC1CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1,test_scaffolds
+CCn1cncc1C(=O)NCC1(c2ccccc2F)CCOCC1,test_scaffolds
+CC(C)Nc1ncc(-c2cn(Cc3cn4ccsc4n3)nn2)cn1,test_scaffolds
+COc1ccc(-c2csc(NC(C)=O)n2)c(OC)c1,test_scaffolds
+CN1CCOC(C(=O)N(CCC(F)(F)F)C2CCCCC2)C1,test_scaffolds
+Cc1cc(C)n(C(C)C(=O)N2CCOCC2CC(C)C)n1,test_scaffolds
+Cc1cc(C)n2cc(Cn3cc(CO)nn3)nc2n1,test_scaffolds
+COc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)c(OC)c1,test_scaffolds
+Cc1cc(C(=O)NCCCc2cccc(F)c2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
+CCCNc1c(NC(=O)c2ccco2)c(=O)oc2ccccc12,test_scaffolds
+O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
+COCCN1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,test_scaffolds
+C#CCOc1ccccc1C(C)OC(=O)c1ccn(C)c(=O)c1,test_scaffolds
+CC(Nc1ncccn1)c1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
+COc1cccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)c1,test_scaffolds
+Cc1cc(C)n2nc(C(=O)N3CCCCC3)nc2n1,test_scaffolds
+CC(C)N(Cc1ccccc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
+CC1(C)CC(N(Cc2ccco2)C(=O)Oc2ccccc2)CCO1,test_scaffolds
+CCN(Cc1ccoc1C(=O)OC)c1ccccc1,test_scaffolds
+Cc1nnc(NCC(C)N2CCOCC2)c(C#N)c1C,test_scaffolds
+Cc1ccc(S(=O)(=O)n2ccc(C(=O)Nc3nncs3)c2)cc1,test_scaffolds
+CNC(=O)c1ccc(Cl)cc1NCc1nc(-c2cccs2)no1,test_scaffolds
+COc1cc(C)cc(-c2cncc(C(=O)N3CCCC3)n2)c1OC,test_scaffolds
+CC(=O)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1,test_scaffolds
+CC(C)n1nccc1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
+O=C(COc1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2,test_scaffolds
+O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cccc2cn[nH]c12,test_scaffolds
+Cc1cc2nc(C(C)C)cc(NCCCN3CCCC3=O)n2n1,test_scaffolds
+Cc1nc(CN2CCCC(C)(c3[nH]ncc3C(=O)N(C)C)C2)no1,test_scaffolds
+O=C(CCC1CCCC1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
+COC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
+CC(Sc1ccccn1)C(=O)NCCc1cc2ccccc2o1,test_scaffolds
+Cc1nc(CCNC(=O)c2ccc(C3CCCO3)s2)sc1C,test_scaffolds
+COC(=O)c1c(NC(=O)CC(C)C)sc2c1C(C(=O)OC)CC2,test_scaffolds
+COCCNC(=O)CCNc1nc2ccccc2o1,test_scaffolds
+Cc1c(CNC(C)Cc2ccccc2F)cc(C#N)n1C,test_scaffolds
+COCc1ccccc1CNC(=O)Cc1ccccc1C,test_scaffolds
+CC(=O)c1ccc(NC(=O)CCn2nc(C)nc2C)cc1,test_scaffolds
+COc1cccc(NC(=O)Nc2cn(C)nc2C)c1,test_scaffolds
+O=C(CCN1Cc2ccccc2C1=O)Nc1ccc2nc[nH]c(=O)c2c1,test_scaffolds
+Cn1cc(C2CCCN2C(=O)C2CC2c2cccnc2)cn1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)NCc2ccc(C)c(F)c2)cc1,test_scaffolds
+O=C1CN(C(=O)c2ccco2)CCN1Cc1ccc2c(c1)OCO2,test_scaffolds
+Cc1cc(C)n(CC2CCCN2c2ncccc2C#N)n1,test_scaffolds
+CCCc1nnc(NC(=O)COc2ccc(C)cc2OC)s1,test_scaffolds
+CCOc1ccc(C(=O)N(C)Cc2ccnn2CC)cc1,test_scaffolds
+COc1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
+Cc1nn(C)c(C)c1NC(=O)C(C)Nc1ccc2c(c1)CCC2,test_scaffolds
+CCCOCc1ccccc1CNc1nc(C)cc(C)n1,test_scaffolds
+C#CCN1CCN(C(=O)NCC2(CCC)CC2)CC1,test_scaffolds
+OCCn1c(-c2ccccn2)nc2cc(Cl)c(Cl)cc21,test_scaffolds
+Cc1ccc(CN(CCC#N)Cc2ccccn2)s1,test_scaffolds
+O=C(NCc1ccco1)NCc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
+COc1ccc(C(C)NC(=O)C(O)c2ccccc2)cc1OC,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
+Nc1nc(-c2ccccc2)cc(-c2cccs2)n1,test_scaffolds
+Cc1cc(C)c(C(=O)Nc2ccn(CCc3ccncc3)n2)c(C)c1,test_scaffolds
+COc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
+Cc1ccc(C(=O)N2CCCCC2CNS(C)(=O)=O)o1,test_scaffolds
+COc1ccc(-c2csc(NC(C)C)n2)cc1OC,test_scaffolds
+CCn1nc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2c1=O,test_scaffolds
+C#CCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
+Cc1c(Cl)cccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
+Cc1cc2nccc(C3CCCCN3C(=O)c3ccccn3)n2n1,test_scaffolds
+O=C(C1CCCO1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
+Cn1ncc(-c2ccc3ccccc3c2)c(N)c1=O,test_scaffolds
+Cc1ccc2ncc(C(=O)OCCn3cncn3)n2c1,test_scaffolds
+Cc1nccn1-c1ccc(=O)n(CCNC(=O)c2cccs2)n1,test_scaffolds
+COc1cc(CN(C(=O)Nc2ccc(C#N)cc2)C2CC2)ccc1O,test_scaffolds
+CCCn1cnnc1C1CCCN(C(=O)Cc2cccs2)C1,test_scaffolds
+Cc1nc(C(=O)NC(C)c2ccncc2)nn1-c1ccc(F)cc1,test_scaffolds
+CS(=O)(=O)N1CC2COCC2(CNC(=O)CC2CC2)C1,test_scaffolds
+CC(C)(C)C(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
+Cc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1Cl,test_scaffolds
+Cc1ccc(-c2nc(CNC(=O)c3ccccc3C)no2)cc1,test_scaffolds
+CCc1ccccc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
+CC(=O)NCCC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
+COCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+CSc1nc(-c2ccco2)nn1S(C)(=O)=O,test_scaffolds
+O=C(Cn1nnc(-c2ccsc2)n1)NCCc1ccc(Cl)cc1,test_scaffolds
+Cn1c(CCCNc2ccccc2S(C)(=O)=O)nc2ccccc21,test_scaffolds
+Fc1ccccc1-c1cc(N2CCOCC2)nc(-c2ccncc2)n1,test_scaffolds
+CCCSc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
+O=S(=O)(c1ccc(Br)cc1)n1nnc2ccccc21,test_scaffolds
+CS(=O)(=O)c1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
+Cc1nnc2ccc(N3CCN(CC(=O)NCC4CC4)CC3)nn12,test_scaffolds
+FC(F)(F)Oc1ccc(CSc2nnc(C3=NC=CC3)o2)cc1,test_scaffolds
+COc1ccccc1-n1nc(CC(C)C)nc1-c1cnccn1,test_scaffolds
+N#Cc1c(-c2cccc(O)c2)ccn(C2CC2)c1=O,test_scaffolds
+CC(C)C(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
+Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccco1,test_scaffolds
+COc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
+Cc1cc(NC(=O)C(NS(C)(=O)=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
+Cc1ccc(CN2C(=O)CCc3c(C)nc(-c4cccnc4)nc32)o1,test_scaffolds
+CCOc1ccc(CCNCc2ccncc2)cc1,test_scaffolds
+COC(=O)c1ccc(Cl)cc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
+Cc1ccc(-n2cc(S(=O)(=O)NCCc3cccnc3)cn2)cc1,test_scaffolds
+CCOCc1cc(CN2CCCC(c3ccncn3)C2)ccc1OC,test_scaffolds
+Cc1cnn(CCC(=O)NCc2nc(-c3ccncc3)cs2)c1,test_scaffolds
+CN(Cc1cnn(C)c1)S(=O)(=O)c1cccs1,test_scaffolds
+O=C(NCCn1ccc(C(F)(F)F)n1)c1c(F)cccc1F,test_scaffolds
+O=C(NC(c1ccc(F)cc1)C1CCC1)N1CCC(CO)CC1,test_scaffolds
+Cc1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
+CCCC(=O)NC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
+COc1ccc(-c2noc(=O)n2CCCn2cncn2)cc1OC,test_scaffolds
+COc1cccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)c1,test_scaffolds
+CC(CCc1ccccc1)NC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
+Cn1c(SCC(=O)NCc2cccs2)nc2ccccc21,test_scaffolds
+O=C(CCc1ccccc1)N1CC2COCC2(COCC2CC2)C1,test_scaffolds
+CCn1nccc1C1C(C(N)=O)=C(C)Nc2nc(SC)nn21,test_scaffolds
+Cc1ccsc1CNC(=O)COc1cccc(S(C)(=O)=O)c1,test_scaffolds
+CCOc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
+CN(C)C(=O)Cc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
+Cc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)s1,test_scaffolds
+Nc1nccnc1C(=O)Nc1cc(CCc2ccccc2)ccn1,test_scaffolds
+O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1c[nH]cn1,test_scaffolds
+CC1CCCC(NC(=O)NC2c3ccccc3CC2O)C1C,test_scaffolds
+COc1cc2c(cc1OC)C(c1ccnn1C)N(C(=O)C1CC1)CC2,test_scaffolds
+Cc1oc(S(N)(=O)=O)cc1C(=O)NCC(C)c1cccs1,test_scaffolds
+COCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
+CC(C1CC1)N(C)S(=O)(=O)c1cc(N)ccc1F,test_scaffolds
+Cn1cc(NC(=O)C2CC2c2cccc(Cl)c2Cl)cn1,test_scaffolds
+COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1OC,test_scaffolds
+CCc1cc(=O)[nH]c(N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
+COC(=O)c1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1,test_scaffolds
+COc1ccc(C(=O)NCC(c2ccsc2)N2CCOCC2)cc1,test_scaffolds
+Cc1cc(NC(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)no1,test_scaffolds
+CCC(Nc1cccc(OC)c1)C(=O)NCc1ccco1,test_scaffolds
+COc1ccc2c(c1)CC(C(=O)NC1CC1)CC2=O,test_scaffolds
+CCOc1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)C(C)NC(=O)C1CCCCC1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1C,test_scaffolds
+CCN(CC(C)C#N)C(=O)CNc1ccc2c(c1)C(=O)CCC2,test_scaffolds
+CCOc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1,test_scaffolds
+Cc1cc(=O)c2cc(NC(=O)c3ccncc3)ccc2[nH]1,test_scaffolds
+COC(=O)CC(NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1,test_scaffolds
+O=S(=O)(c1cccs1)N1CC2(CCN(c3ccccc3)C2)C1,test_scaffolds
+Cc1ccc(CCC2NCCc3c(N)cc(F)cc32)cc1,test_scaffolds
+Nc1nnc2scc(-c3ccc(Cl)cc3Cl)n12,test_scaffolds
+O=C(c1c[nH]c(=O)cn1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
+Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,test_scaffolds
+Oc1ccc(CCC2NCCc3c(F)ccc(F)c32)cc1,test_scaffolds
+COc1ccc(OCCNC(=O)Nc2ccc(F)c(F)c2)cc1,test_scaffolds
+COc1ccnc(N2CCc3ccc(OC(F)F)cc3C2)n1,test_scaffolds
+O=C(NCCn1ncccc1=O)c1csc(-c2ccccc2)n1,test_scaffolds
+Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1C,test_scaffolds
+COC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
+CN(CC1COc2ccccc2O1)C(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
+O=C(Nc1ccccc1-n1cccn1)c1ccccc1Br,test_scaffolds
+COc1ccc(C(=O)OC(C(N)=O)c2ccc(F)cc2)cn1,test_scaffolds
+CC1(C)CCc2sc(CNC(=O)c3nccnc3C(N)=O)cc2C1,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2cc(C(=O)OC)ccc2C)CC1,test_scaffolds
+CCOc1cc(CNc2cc(-c3nc(C)no3)ccn2)ccc1OC,test_scaffolds
+O=C(Cc1cccs1)NCCCn1ncc2ccccc21,test_scaffolds
+CCc1cccc(C(=O)NCCC(O)c2ccccc2)c1O,test_scaffolds
+Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1,test_scaffolds
+Cc1cc(N2CCOCC2)nc2sc3c(OC(C)C)ncnc3c12,test_scaffolds
+CC(Sc1ccccc1)c1nc(CC(=O)NC2CCCC2)no1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2)CC1,test_scaffolds
+OCc1nnn(-c2ccc(F)cc2)c1-c1ccco1,test_scaffolds
+COCCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
+Cn1c(C2CC2)nnc1S(=O)(=O)CC1CCCO1,test_scaffolds
+CC(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1,test_scaffolds
+Cc1ccc(CN(C)C(=O)CNc2cccc(F)c2)o1,test_scaffolds
+CC(C)C(=O)NC1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
+CC(C)(CO)CCCNC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
+COC(=O)C1CN(Cc2c(C)noc2C)CC(C)O1,test_scaffolds
+Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1,test_scaffolds
+CCc1ccc(OC)c(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
+CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(OC)cc2)CC1,test_scaffolds
+N#Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1,test_scaffolds
+COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCC2)c1,test_scaffolds
+CCOC(=O)CSc1cc(C)nc2ccc(OC)cc12,test_scaffolds
+CCS(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
+Cc1nc2c(Nc3cccc(Cn4cccn4)c3)nc(N)nc2n1C,test_scaffolds
+O=C(NCC(O)c1cccs1)c1ccccc1Br,test_scaffolds
+Cc1ccc(C)c(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
+O=C(NCC(F)(F)F)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
+CC(CCNC(=O)NCc1nncn1-c1ccccc1)c1ccccc1,test_scaffolds
+c1ccc2c(c1)CCC21CN(CCc2ccncc2)CCO1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2F)c1C,test_scaffolds
+Nc1cc(-n2cnnn2)ccc1Oc1ccc(-n2cnnn2)cc1N,test_scaffolds
+Cc1ccc(OCCN(C)C(=O)Nc2cccc(S(C)=O)c2)cc1,test_scaffolds
+Cn1nc(C2CCC2)cc1NC(=O)N1CCCC1CN1CCOCC1,test_scaffolds
+COc1ccc(NC(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1,test_scaffolds
+COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1F,test_scaffolds
+Cc1noc(C2CCCN(C(=O)c3cc(-c4ccccc4)on3)C2)n1,test_scaffolds
+Cc1ccc2ncc(C(=O)N3CCCC(C(=O)NCC4CC4)C3)n2c1,test_scaffolds
+COC(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
+O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)ccc1Cl,test_scaffolds
+O=C(COc1ccccc1C(=O)N1CCC1)Nc1ccccc1F,test_scaffolds
+COc1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
+CN(C(=O)CCCc1cc(F)ccc1F)c1ccccn1,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
+NC(=O)c1ccc(OCCOc2cccc(Cl)c2)cc1,test_scaffolds
+O=C(NCc1c(F)cccc1F)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
+CC1CN(S(=O)(=O)c2ccc(F)cc2F)CC1(C)O,test_scaffolds
+COc1ccc(NC(=O)CCn2cccn2)cc1Cc1ccccc1,test_scaffolds
+COCc1cc(C)nc2sc(C(=O)N3CCOCC3)c(N)c12,test_scaffolds
+O=c1c2c(-c3ccccc3)csc2ncn1CC(O)c1ccccc1,test_scaffolds
+Cc1cccc(N)c1C(=O)NCCc1cccs1,test_scaffolds
+Nc1ccccc1S(=O)(=O)NCCCCc1ccccc1,test_scaffolds
+COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1F,test_scaffolds
+COCC(C)NC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
+CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccccc1C,test_scaffolds
+N#Cc1ccccc1N1CCCN(Cc2cncs2)CC1,test_scaffolds
+CCC(=O)N1CCCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
+CC(C)n1cnnc1S(=O)(=O)C(C)C(=O)N1CCCCC1,test_scaffolds
+COc1ccc(CNC(=O)NCc2ccc(F)cc2)c(OC)c1,test_scaffolds
+CC(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+CC(C)CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
+COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(C)o2)CC1,test_scaffolds
+NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
+CNC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1Cl,test_scaffolds
+O=C1CC(CNc2ccc(Br)cc2)CN1,test_scaffolds
+COc1ccc(OC)c(-c2cc(-c3ccc(C)s3)nc(N)n2)c1,test_scaffolds
+Cc1ccc(C(O)CCC(=O)N(C)c2ccccc2)c(C)c1,test_scaffolds
+CCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
+CN1CCc2c(c(-c3ccncc3)nn2Cc2ccccc2C#N)C1,test_scaffolds
+Cc1ccc(CC(=O)NC2CCCc3[nH]c(=O)c(C(N)=O)cc32)cc1,test_scaffolds
+COc1cc(-c2nn(C)c3cccc(C)c23)cc(OC)c1OC,test_scaffolds
+O=C(C1CCN(c2cccc(C(F)(F)F)c2)C1=O)N1CCOCC1,test_scaffolds
+CC(Oc1ccccc1C(C)(C)C)C(=O)N1CCC(O)CC1,test_scaffolds
+Cc1ccc(-c2cn(CCN3CCCOC3=O)nn2)o1,test_scaffolds
+Oc1cc2c(cc1F)CCNC2c1cnc2ccccc2c1,test_scaffolds
+Cc1cc(F)ccc1CN1CCN(CC(F)F)CC1,test_scaffolds
+CCCc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
+O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccccc1,test_scaffolds
+Cc1cc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)on1,test_scaffolds
+c1cncc(NCC2CCC3C2OCCN3Cc2ccoc2)c1,test_scaffolds
+CCC1CCCCN1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
+N#CC(NC(=O)CCc1cscn1)c1ccc(Cl)c(Cl)c1,test_scaffolds
+COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CNC(=O)C31C,test_scaffolds
+CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,test_scaffolds
+CCN(CC)C(=O)c1ccccc1NC(=O)NC1CC1,test_scaffolds
+O=C(NCc1ccccc1CO)C1COc2ccccc21,test_scaffolds
+CC(CNC(=O)c1ccc(Br)cc1)CN1CCOCC1,test_scaffolds
+Cc1cc(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)n(C)n1,test_scaffolds
+CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+N#Cc1ccc(OCCCN2CCOCC2)c(F)c1,test_scaffolds
+Cc1cccc(-c2nnc(SC(C)C(=O)N3CCCC3)n2C)c1,test_scaffolds
+CCC(=O)Nc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
+COc1ccc(F)cc1NC(=O)c1cc(C)ccc1N1CCCC1=O,test_scaffolds
+CS(=O)(=O)c1cccc(OCCSc2ccccc2)c1,test_scaffolds
+O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Br,test_scaffolds
+O=C(Nc1ccccc1)NC1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
+c1ccc(-n2cccc2Cn2nnc3ccccc32)cc1,test_scaffolds
+CCc1ccc(C(=O)N2CC(C)OCC2C)s1,test_scaffolds
+O=C(NCc1ccccc1CO)c1cc(Cl)c[nH]1,test_scaffolds
+Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)cc1C,test_scaffolds
+Cc1cc(C(=O)N(Cc2cccs2)CC(F)(F)F)c(C)s1,test_scaffolds
+Cc1ccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)s1,test_scaffolds
+COC(=O)c1c[nH]c(CNC(=O)OCc2ccccc2)n1,test_scaffolds
+COc1ccc(-c2nc(C)nc(CN)n2)cc1NC(C)=O,test_scaffolds
+CCS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
+O=C(NCC(F)(F)F)c1nc2cnccc2s1,test_scaffolds
+Cc1cnn(-c2ccc(NC(=O)N3CCOCC3C3CC3)cc2F)c1,test_scaffolds
+COc1cc(CNc2onc(C)c2C)ccc1F,test_scaffolds
+CC1CN(C(=O)c2cccc(CNc3ccc(Cl)cn3)c2)CCO1,test_scaffolds
+CC(=O)NCCC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
+Cc1nnc(C2Cc3ccccc3CN2CC(C)(C)C)o1,test_scaffolds
+CCCn1nnnc1CN1CCN(C(CC)CO)CC1,test_scaffolds
+CCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
+CN(C(=O)c1ccn(C)n1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+CC(=O)Nc1ccc(CC(=O)OCC(=O)NC2CC2)cc1,test_scaffolds
+CCC(NC(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2,test_scaffolds
+COc1cc(Cl)c(C)cc1NCCn1cccn1,test_scaffolds
+COc1ccc(C(=O)CSc2ncn[nH]2)cc1F,test_scaffolds
+O=S(=O)(NCC1CC1)c1ccc(Cl)cc1F,test_scaffolds
+CCc1c(C(=O)Nc2cccc3cccnc23)cnn1-c1ccccc1,test_scaffolds
+Cc1ncsc1C(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
+Cc1nnc2ccc(NCCc3coc(-c4ccc(F)cc4)n3)nn12,test_scaffolds
+COc1ccc(C2CCCN2C(=O)c2cccc(F)c2)cc1,test_scaffolds
+O=C(CNC(=O)C1CCCO1)c1ccc(Cl)cc1,test_scaffolds
+COc1ccc(Cl)cc1CN(C)C(=O)C1CC1C,test_scaffolds
+CCc1cccc(C)c1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
+Cc1ccc(CNC(=O)NC(C)c2nc(C)cs2)c(N(C)C)c1,test_scaffolds
+Cc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
+Cc1nn2c(=O)cc(COC(=O)COc3ccccc3C)nc2s1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCC(O)C2)cc1F,test_scaffolds
+O=C(C1CCOC1)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
+Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
+CCC(C)Oc1cc(C(=O)N2CCc3[nH]ncc3C2)ccn1,test_scaffolds
+N#CCCSc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
+C=CCN1CCn2ncc(C(=O)Nc3ccc4c(c3)CCC4)c2C1,test_scaffolds
+Cc1ccc(F)c(S(=O)(=O)NCc2cccc3c2OCCO3)c1,test_scaffolds
+Cc1cc(CN(C)S(=O)(=O)N2CCCC2c2ccco2)no1,test_scaffolds
+CCn1c(C2CCN(C(=O)Cc3cccc(C)c3)C2)nc2cccnc21,test_scaffolds
+CNC(=O)c1nn(Cc2nc(C3CC3)no2)c(=O)c2ccccc12,test_scaffolds
+Cc1nc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)c(C)o1,test_scaffolds
+CC(C)N1CC(C(=O)Nc2ccc(N3CCCCC3)nc2)CC1=O,test_scaffolds
+O=C(CN1CCN(C(=O)CC2C=CCC2)CC1)Nc1ccccc1,test_scaffolds
+Cc1ccc2c(Br)c(OCCCC(N)=O)ccc2n1,test_scaffolds
+Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cccn21,test_scaffolds
+O=C(CNC(=O)Nc1ccccn1)Nc1ccccc1,test_scaffolds
+CN(CC(=O)NCC1CCC(C)(C)CC1)c1ncnc2[nH]cnc12,test_scaffolds
+CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)o1,test_scaffolds
+CCCn1nccc1NC(=O)c1ccc(S(=O)(=O)NC)o1,test_scaffolds
+CCOc1ccccc1-c1nc(CN(C)Cc2nnc(C)o2)c(C)o1,test_scaffolds
+Cc1nc(C)c2c(C)c(C(=O)N(C)CC3CC3)sc2n1,test_scaffolds
+Cc1ccc(C)c(OCCC(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
+Cc1cc(NC(=O)C(C)OC(=O)c2cccc(C(F)(F)F)c2)no1,test_scaffolds
+Cn1ncc2c1CCCN(C(=O)CCCOc1ccccc1F)C2,test_scaffolds
+CC1(C)CN(c2ncnc3sccc23)CC1(C)O,test_scaffolds
+COc1cccc(COCc2ccc(N)cc2Br)c1,test_scaffolds
+CCCc1nc(CSc2ccc(C)cc2N)no1,test_scaffolds
+CC(NC(N)=O)C(=O)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
+Cc1nn(CCc2ccccc2)c(C)c1Nc1ncnc2c(C)n[nH]c12,test_scaffolds
+CNC(=O)c1ccc(CN(C)C(=O)NCc2ccc(C)c(F)c2)cc1,test_scaffolds
+CCCCc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
+Nc1csc2nc(-c3c[nH]c4ccccc34)cn12,test_scaffolds
+O=C(NCc1ccc2c(c1)OCCO2)Nc1ccccc1F,test_scaffolds
+Cc1cccc(OCC(=O)NCC2CN3CCCC3CO2)c1,test_scaffolds
+CCOCc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
+Cc1noc(C)c1CN(C)C(=O)C1(NS(C)(=O)=O)CCCCC1,test_scaffolds
+CCC(CC)n1nccc1C(=O)N1CCOCC1C1CC1,test_scaffolds
+CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1F,test_scaffolds
+O=C(NCCOc1ccccc1)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
+Cn1ccnc1CN1CCCN(C(=O)CN2CCCCCC2=O)CC1,test_scaffolds
+CN(Cc1ccn[nH]1)C(=O)c1cn(CCC2CCCCC2)nn1,test_scaffolds
+Cc1ccc(C)c(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
+O=C(Nc1nncs1)c1ccccc1SCc1cccs1,test_scaffolds
+Cc1c(C(=O)NCc2ncn(C)n2)nnn1-c1ccc(Cl)cc1F,test_scaffolds
+CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N(C)C,test_scaffolds
+CC(NC(=O)NCCc1nnc2n1CCC2)C1COc2ccccc21,test_scaffolds
+COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C)on1,test_scaffolds
+CCc1nnc(NC(=O)NCC(C)(C)N2CCOCC2)s1,test_scaffolds
+O=C(Nc1nc2ccc(F)cn2n1)c1cnc(-c2cccs2)s1,test_scaffolds
+C=CCSc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
+Cc1cc(C(=O)NCc2cccc(OCc3ccccn3)c2)c(C)o1,test_scaffolds
+CCCS(=O)(=O)NCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
+CC12CCC(C(=O)N3CCOCC3)(OC1=O)C2(C)C,test_scaffolds
+COc1ccc(Cc2c(C#N)nnn2C)cc1OC,test_scaffolds
+CCCNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
+CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1cccs1,test_scaffolds
+CN(C)C(=O)C(C)(C)NCc1ccc(Cl)c2cccnc12,test_scaffolds
+CCc1noc(CC)c1CNC(=O)NCc1csc(N(C)C)n1,test_scaffolds
+Cc1ccc2c(NC(=O)C(c3ccccc3)c3ccccc3)noc2n1,test_scaffolds
+N#Cc1ccccc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
+Cc1ccccc1CN1C(=O)C(C)(C)Cc2ccc(N)cc21,test_scaffolds
+O=C(COCC(F)(F)F)N1CCCC(n2cccn2)C1,test_scaffolds
+COC(=O)CCc1cc(C)nc2c(OC)cccc12,test_scaffolds
+O=C(c1ccc(O)c(Cl)c1)N1CCCC1c1cccc(F)c1,test_scaffolds
+CC(C)(C)Oc1cc(CNC(=O)c2cc3occc3[nH]2)ccn1,test_scaffolds
+CNC(=O)CN1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cc(Cl)ccc1F,test_scaffolds
+CCOC1CCC2C1OCCN2C(=O)c1ccoc1,test_scaffolds
+COc1ccccc1NC(=O)c1ccc2ncccc2n1,test_scaffolds
+COc1ccccc1COCC(O)Cn1cnc2cc(C)c(C)cc21,test_scaffolds
+O=C(NCc1coc(-c2cccs2)n1)Nn1cnc2ccccc21,test_scaffolds
+CC(=O)Nc1cc(C)nn1-c1nc(-c2ccc3c(c2)OCO3)cs1,test_scaffolds
+Cc1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
+Cc1cc(C)c2c(NCCCc3c(C)n[nH]c3C)ncnc2n1,test_scaffolds
+CCc1cc(NCCCn2nc(C)c(C)c2C)ncn1,test_scaffolds
+Cc1ccc(C(NC(=O)COc2c(C)nn(C)c2C)C(C)(C)C)o1,test_scaffolds
+Cc1cnc2n(c1=O)CC(C(=O)Nc1cc(C(C)(C)C)no1)CS2,test_scaffolds
+CNC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
+Cc1cn(CC(=O)N2CCN(CCO)CC2)c2ccccc12,test_scaffolds
+CCn1nc(C(C)C)cc1C(=O)Nc1nc(C(F)(F)F)cs1,test_scaffolds
+Cc1cccc(OC(C)C(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
+Cc1nn(CCNc2cccc(Br)c2)c(C)c1C,test_scaffolds
+O=C(NCc1cc(-c2cccs2)on1)c1ccc[nH]c1=O,test_scaffolds
+COCc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
+COc1ccc2c(ccn2CC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
+CCOc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
+CCn1nc(C)c(NC(=O)Nc2ccc(F)cc2F)c1C,test_scaffolds
+C=CCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
+COc1ccc(CC(=O)n2ccnc2)cc1Cl,test_scaffolds
+c1csc(CNCc2ccc(OC3CCCC3)nc2)c1,test_scaffolds
+CC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2N)CC1,test_scaffolds
+CC(C)N(C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1)C(C)C,test_scaffolds
+CC1COC(c2ccccc2)CN1C1CCN(CC(F)(F)F)C1=O,test_scaffolds
+CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
+COCC(C)NC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
+CCCn1cc(CNC(=O)C(c2ccccc2C)N(C)C)cn1,test_scaffolds
+CCCCn1nnnc1CN1CCN(c2nccs2)C(C)C1,test_scaffolds
+Cc1cc(-c2csc(NC(=O)c3nccnc3N)n2)c(C)s1,test_scaffolds
+Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1C,test_scaffolds
+CCOc1ccccc1NC(=O)C1CCC(=O)CC1C,test_scaffolds
+Cc1cc(C2CCCN(C(=O)Cc3ccn(C(C)C)n3)C2)n[nH]1,test_scaffolds
+OC(COc1ccc2c(c1)OCO2)CN1CCOCC1,test_scaffolds
+CC1CN(C(=O)c2ccc[nH]c2=O)CCC1(O)C1CCOCC1,test_scaffolds
+N#Cc1c2n(c(=O)n(C3CCN(CC(F)(F)F)C3=O)c1=O)CCC2,test_scaffolds
+Cc1ccccc1NCCn1ccn(C)c(=O)c1=O,test_scaffolds
+CC(O)c1cccc(OCCOc2cccc(N(C)C)c2)c1,test_scaffolds
+COC(=O)CCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
+CC1(C(=O)NCc2ccccc2)CCCN(C(=O)c2cccs2)C1,test_scaffolds
+CCCCNC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
+Cc1cc(C(=O)NCCc2cccs2)ccc1N,test_scaffolds
+O=C(CC1(n2cccc2)CCCCC1)Nc1nccs1,test_scaffolds
+Cn1cc(-c2nc(-c3cnccn3)no2)c2ccccc21,test_scaffolds
+COc1ccc(-c2nc(C#N)c(C3CC3)[nH]2)cc1F,test_scaffolds
+COc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,test_scaffolds
+COc1ccc2c(=O)n(CC(=O)NCC3CCCO3)ccc2c1OC,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)s1,test_scaffolds
+Cn1c(CCNC(=O)c2[nH]ncc2Br)nc2ccccc21,test_scaffolds
+O=C(c1ccc[nH]1)N1CCCn2nnc(COc3cccnc3)c2C1,test_scaffolds
+Cc1n[nH]c(C2CN(CC(=O)Nc3nc4c(s3)CCC4)CCO2)n1,test_scaffolds
+N#Cc1ccc(F)c(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
+COc1ccc2nc(C)cc(C)c2c1CCC(N)=O,test_scaffolds
+CC(NC(=O)C1COc2ccccc21)C(=O)N1CCOCC1,test_scaffolds
+COc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1F,test_scaffolds
+CC1CN(Cc2ccccc2)CCN1C(=O)NC1CCOCC1,test_scaffolds
+O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,test_scaffolds
+Nc1cc(C(=O)N2CCCCC2)nn1-c1cccc(Cl)c1,test_scaffolds
+COC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
+O=C(NCCOc1cccnc1)C1CC1c1cccc(Cl)c1,test_scaffolds
+O=C(CSc1nc2ccsc2c(=O)[nH]1)NCc1ccccc1,test_scaffolds
+Clc1cnccc1CN(Cc1cccnc1)Cc1ccco1,test_scaffolds
+NC(=O)C1CCCN1S(=O)(=O)c1ccccc1Br,test_scaffolds
+COc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
+Cc1ccc2cc(C(=O)N(C)CCC(C)C)c(C)nc2c1,test_scaffolds
+CC(C)CCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
+Cc1ccc(Br)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
+CCOC(=O)CC(NC(=O)c1ccc[nH]1)c1ccc(F)cc1,test_scaffolds
+OC(CSc1nncn1-c1ccccc1)c1ccccc1Cl,test_scaffolds
+CCN(C(=O)CSc1nc2ncccc2[nH]1)c1ccccc1,test_scaffolds
+COc1ccc(CCCC(=O)Nc2ccccc2F)cc1N,test_scaffolds
+CC(C)(C)C#CC(N1CCOCC1)N1CCOCC1,test_scaffolds
+O=C(NCc1ccc(Cl)cc1)NCc1cc2ccccn2n1,test_scaffolds
+COc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
+O=C(CC=Cc1cccc(F)c1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
+CC(C)N(C(=O)NCCc1cccc(C(N)=O)c1)C1CC1,test_scaffolds
+COC(=O)C(C)Cc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
+CC1(CNC(=O)NCCc2c[nH]c3ccc(F)cc23)CCCC1,test_scaffolds
+CSc1ncccc1C(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
+O=C(CSc1ccc2c(c1)OCCCO2)c1ccc[nH]1,test_scaffolds
+COc1ccccc1C1CC1NC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
+CCC(C(=O)NCc1csc(-c2cccc(C)c2)n1)n1cccn1,test_scaffolds
+COc1cc(C)nc2c(CCC(N)=O)cc(F)cc12,test_scaffolds
+CC(C)c1ccc(CN(C)C(=O)C(O)c2ccccc2)cc1,test_scaffolds
+CC(C)C(NC(=O)c1cccs1)C(=O)OC1CCCC1,test_scaffolds
+CCOC(=O)CCNC(=O)c1cccc2cccnc12,test_scaffolds
+O=C(NCc1noc(-c2ccccc2)n1)c1cccc(F)c1F,test_scaffolds
+CCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
+CC(C)OCCS(=O)(=O)N1CCN(CC2CC2)CC1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(C(=O)NCc1ccccc1)O2,test_scaffolds
+COc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
+CC(C)Oc1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
+COc1ccccc1CN1CCN(C(=O)C(NC(C)=O)C(C)C)CC1,test_scaffolds
+CCOCc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
+N#Cc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
+O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1ccncc1,test_scaffolds
+COCCN1CCCC2(CCN(c3ncnc4ccsc34)C2)C1=O,test_scaffolds
+O=C(CCCc1ccc(Cl)cc1)NC1CCCNC1=O,test_scaffolds
+Cc1ccc(CCC(=O)NCc2ccnc(OC3CCC3)c2)o1,test_scaffolds
+Cc1cc(Nc2ccc(F)cc2C)n2ncnc2n1,test_scaffolds
+COC(=O)c1cc(CSc2nc3nc(C)cc(C)n3n2)oc1C,test_scaffolds
+COc1ccc(C(=O)N2CCCCC2c2nc(C)cs2)nn1,test_scaffolds
+COc1ccc(CN(C)C(=O)Cc2ccccc2F)cc1,test_scaffolds
+Cc1n[nH]c(-c2ccc(NC(=O)NCCc3ccc(F)cc3)cc2)n1,test_scaffolds
+CN(C)C(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
+O=C(Nc1ccccc1O)c1ccnc2ccccc12,test_scaffolds
+COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
+c1csc(-c2cnc(Oc3ccc(-n4ccnc4)cc3)nc2)c1,test_scaffolds
+CC(C)n1cc2cc(C(=O)NCc3ccncc3)sc2c1,test_scaffolds
+CCc1ccc(CNc2nnc(C(F)F)s2)o1,test_scaffolds
+CC(=Cc1ccco1)C1CC(=O)Nc2c1c(C1CC1)nn2C,test_scaffolds
+COc1cc(NCc2cccnc2)nc(C(C)(C)C)n1,test_scaffolds
+Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(C)(C)C,test_scaffolds
+Cc1nc2n(n1)CCCC2NC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
+CNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC,test_scaffolds
+O=C(NCCOCC(F)(F)F)c1ccc(-c2cscn2)cc1,test_scaffolds
+Cc1ccc(CCN2CCN(C(=O)c3ccc(O)cc3)CC2)cc1,test_scaffolds
+O=C(c1ccnnc1)N1CCOCC2(CCC(Cn3cccn3)O2)C1,test_scaffolds
+Cc1ccc(C)c(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
+COc1cccc(C(=O)Nc2nncs2)c1F,test_scaffolds
+O=C(NCCn1cc(Br)cn1)c1ccccc1F,test_scaffolds
+C#CCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
+C#CCn1c(C(C)NC(=O)Cc2ccccc2C)nc2ccccc21,test_scaffolds
+O=C(c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCC1,test_scaffolds
+Cn1nnnc1-c1cccc(C(=O)NCC(=O)N2CCOCC2)c1,test_scaffolds
+Cn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccccc2)C1,test_scaffolds
+Cc1cc(C(=O)NC2CCCC2)ccc1NCc1noc(C2CC2)n1,test_scaffolds
+O=C(CCn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1O,test_scaffolds
+COc1cccc(OCCSc2nc3c(N)ncnc3[nH]2)c1,test_scaffolds
+CC1CCN(c2cc(NC(=O)Cc3cccs3)ncn2)CC1,test_scaffolds
+CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
+CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,test_scaffolds
+CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1,test_scaffolds
+O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccncc1,test_scaffolds
+Cc1ccc(NC(=O)c2c(C)c(C)n[nH]c2=O)cc1Cl,test_scaffolds
+O=C(NCc1ccccc1)C1Oc2ccccc2NC1=O,test_scaffolds
+COc1cccc(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
+CC(=O)Nc1ccc(SC(C)C(=O)OCC2CC2)cc1,test_scaffolds
+CC(Cn1cncn1)NC(=O)Nc1ccc(OC2CCCC2)c(F)c1,test_scaffolds
+CC(C)CCNC(=O)c1ccc2c(c1)Nc1nccnc1S2,test_scaffolds
+Cc1ccc(C(C)C)c(OCC(O)CN2CCOCC2)c1,test_scaffolds
+Cc1cnc(NC(=O)CCCc2c[nH]c3ccccc23)s1,test_scaffolds
+Cc1cccc(NC(=O)CN2CCN(C(=O)CCC(C)C)CC2)c1C,test_scaffolds
+Cc1cc(S(=O)OC(C)C)c2nc(C)ccc2c1,test_scaffolds
+CCS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
+Cc1noc(CCCNC(=O)c2cccnc2NC(C)C)n1,test_scaffolds
+COCC(=O)N1CCCC(c2nccnc2-n2ccnc2C(C)C)C1,test_scaffolds
+N#CC1(C(=O)NCCc2nc3ccccc3s2)CCCCC1,test_scaffolds
+CCC(NC(=O)c1cnn(Cc2ccccc2)c1)c1ccnn1C,test_scaffolds
+O=C(c1c[nH]nc1-c1cccc(F)c1)N1CCC1c1ccc(F)cc1,test_scaffolds
+COCc1nnc(NC(=O)C(C)Oc2cccc(OC)c2)s1,test_scaffolds
+CCOc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1OC,test_scaffolds
+NC(=O)CSc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
+Cc1nc2ccccn2c1C(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
+COCc1cccc(C(=O)Nc2n[nH]c(-c3ccc(OC)cc3)n2)c1,test_scaffolds
+CN(C)C(=O)N1CCN(C(=O)NCCC2CCCCC2)CC1,test_scaffolds
+Oc1ccc(CCC2NCCc3cc(Cl)ccc32)cc1,test_scaffolds
+O=C(Nc1ccc(-n2cc(Cl)cn2)nc1)c1c(F)cccc1F,test_scaffolds
+CCOc1ccccc1NC(=O)NCC(O)c1ccc(SC)cc1,test_scaffolds
+CC(NC(=O)c1ccco1)c1nc(-c2ccc(=O)n(C)c2)no1,test_scaffolds
+COc1cccc(C(=O)Nc2ccccc2-n2cccn2)c1F,test_scaffolds
+COc1cc(OC)cc(C(=O)N2CCC(c3ccccc3)CC2)c1,test_scaffolds
+COC(=O)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
+O=C(c1ccco1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1,test_scaffolds
+O=C1C2CCC(CN(Cc3nccs3)C2)N1Cc1cscn1,test_scaffolds
+CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)CC1,test_scaffolds
+CCOc1ccc(F)c(C(=O)NC(C)CC(=O)c2ccccc2)c1F,test_scaffolds
+COc1ccc2nc(C(=O)N(C)C(C)C)ccc2c1,test_scaffolds
+O=C(N1CCOCC1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
+CN1CCOC2CN(C(=O)c3ccsc3)CC21,test_scaffolds
+Cc1ccc(NC(=O)N(C)C(C)c2ccncn2)cc1C,test_scaffolds
+CC(C)CNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
+COc1ccccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
+CCS(=O)(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
+CCC(C)(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
+Cc1cc(C(=O)NCCOc2nonc2C)c(=O)[nH]c1C,test_scaffolds
+COc1cccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1,test_scaffolds
+Cc1n[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
+CNC(=O)C1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1,test_scaffolds
+COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
+CCOc1cccc2cc(C(C)NC(=O)C3CCOCC3)oc12,test_scaffolds
+CC(NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
+O=C(NC1CC1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
+O=C(CNC(=O)NC1CC1)N=c1[nH]c2ccccc2n1C1CCCC1,test_scaffolds
+CCn1cc(Br)cc1C(=O)Nc1ccc(OC)nc1,test_scaffolds
+OC(CNc1ncccn1)c1cccc(C(F)(F)F)c1,test_scaffolds
+Cc1nccn1-c1ccnc(C(=O)NCC2(c3ccccc3)CCC2)c1,test_scaffolds
+Cn1cnnc1SCC(=O)NCC1Cc2ccccc2O1,test_scaffolds
+O=C(NCC1(c2ccccc2)CC1)Nc1ccccc1-n1cccn1,test_scaffolds
+CC(C)NC(=O)Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
+CCc1nc(CN(C)C(=O)CNC(=O)Cc2ccccc2)cs1,test_scaffolds
+CCC(=O)N1CCCN(C(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
+CCc1c(C(=O)NCc2ccc(C)cc2C)[nH]c(C)c1C(C)=O,test_scaffolds
+O=C(Nc1cccc(C(=O)NCc2cc3ccccc3o2)c1)NC1CC1,test_scaffolds
+CCCN(CC1CCCO1)C(=O)c1sc2ncn(C)c(=O)c2c1C,test_scaffolds
+Cc1nnc(N2CCCC(C(=O)c3cccc(Cl)c3)C2)o1,test_scaffolds
+CC1CCC(NC(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)CC1,test_scaffolds
+OC(Cc1ccccc1)C1NCCc2c(Cl)cccc21,test_scaffolds
+COc1ccccc1NC(=O)CNC(=O)c1ccnc2ncccc12,test_scaffolds
+Cc1cccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)n1,test_scaffolds
+N#Cc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,test_scaffolds
+CCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,test_scaffolds
+Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(O)c1,test_scaffolds
+CC(=O)N(C)c1nc(-c2nc3cc(F)ccc3n2C(C)C)cs1,test_scaffolds
+COc1cccc(N2CCC(CNc3cnn(C)c(=O)c3Cl)C2)c1,test_scaffolds
+COc1ccc(C(CC(=O)NCC2CCCO2)NC(C)=O)cc1,test_scaffolds
+CC1CN(C(=O)c2cnccn2)CCC1(O)C1CCOCC1,test_scaffolds
+COc1ccnc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1,test_scaffolds
+Cc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1,test_scaffolds
+COc1ccc(F)cc1NC(=O)c1cccc(-n2ccnc2)c1,test_scaffolds
+CNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)c(Cl)c1,test_scaffolds
+CN(Cc1ccccn1)C(=O)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
+CCc1cc(NCc2ccccc2-n2ccnc2)n2nccc2n1,test_scaffolds
+CNc1cc(C(=O)NCCc2ccccn2)ccn1,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3C)n2)cc1,test_scaffolds
+CC(C)CCN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
+CCc1ccc(C2COCCN2C(=O)C(C)Sc2ccccn2)o1,test_scaffolds
+N#Cc1cc(F)ccc1NC(=O)NC(c1ccccc1)c1ccccn1,test_scaffolds
+Cc1nc(C#N)c(N2CCCC(c3nc4ccccc4s3)C2)o1,test_scaffolds
+CC(C)CC1COCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
+CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cnccn1,test_scaffolds
+Cc1nn(Cc2nc(C(C)(C)C)no2)c(C)c1CCO,test_scaffolds
+Cc1nn(C)c(C)c1CCC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
+COc1nccnc1N1CCC(N(C)C(=O)NCc2ccco2)C1,test_scaffolds
+Cc1sc(NC(=O)CCCc2cccs2)c(C#N)c1C,test_scaffolds
+Cc1nccc(CNC(=O)c2sccc2C2CC2)n1,test_scaffolds
+Cc1ccc(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)s1,test_scaffolds
+N#Cc1nnn(-c2ccc(O)cc2)c1CCc1ccccc1,test_scaffolds
+CCCCN(CC(N)=O)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+Cc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
+COc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
+Cc1nc(NCc2cccc(F)c2F)sc1-c1ccn(C)n1,test_scaffolds
+N#Cc1sc(-c2cc(F)c(F)c(F)c2)cc1N,test_scaffolds
+c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
+CC(C)NC(=O)c1ccc(CNC(=O)c2ccnc3c2OCO3)cc1,test_scaffolds
+COC(=O)C1(NC(=O)CN2C(=O)CCCc3ccccc32)CCCC1,test_scaffolds
+CCNS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
+CCCCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
+COc1ccc(C(=O)Oc2ccccc2O)cc1OC,test_scaffolds
+Cc1cc(C)cc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
+Cc1ccc(C(O)CNC(=O)Nc2ccc(F)c(F)c2F)cc1,test_scaffolds
+O=C(NCC1OCCc2cn(CC3CC3)nc21)N1CCCC1,test_scaffolds
+CCc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
+COc1ccccc1CNC(=O)Nc1c(C)noc1C,test_scaffolds
+O=C(NCc1ccco1)c1ccc2ncnc(N3CCOCC3)c2c1,test_scaffolds
+CCn1nc(C(N)c2ccc(Cl)cc2)ccc1=O,test_scaffolds
+Cc1ccc(F)cc1NC(=O)c1snnc1C,test_scaffolds
+CC(C)(C)OC(=O)N1CCc2ncc(Cl)cc2C1,test_scaffolds
+CC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
+CC(C)C(C)NC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
+Cc1csc(=O)n1CC(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
+CC(C)Cn1nccc1NC(=O)Cn1cnc(C#N)n1,test_scaffolds
+CC(C)(C)C1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1,test_scaffolds
+O=C(NCc1cccc(F)c1)NC1CCCN(c2ncccn2)C1,test_scaffolds
+COC(CNC(=O)c1ccc(N(C)C)cc1)c1ccc(C)s1,test_scaffolds
+CC(=O)c1c(C)cc(C)c(CS(=O)c2nccn2C2CC2)c1C,test_scaffolds
+CC1CN(CC(=O)Nc2cccc(Cl)c2)CC(C)O1,test_scaffolds
+O=C(NCCn1ccnc1)Nc1cccc(Cl)c1,test_scaffolds
+CN(C)C(=O)COC(=O)CSc1nc2ccccc2o1,test_scaffolds
+Cc1cccc2c(=O)n(CC(=O)NC(c3ccccc3)C(C)C)cnc12,test_scaffolds
+CN(Cc1cnn(-c2ccccc2)n1)C(=O)NCC1CCOC1,test_scaffolds
+CCC1(CNC(=O)c2cccnc2OCC(F)F)CCC1,test_scaffolds
+Cn1ccc(NC(=O)C2CCCCN2S(C)(=O)=O)n1,test_scaffolds
+COC(=O)C(C)NC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
+CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
+OCc1nnn(CC(O)CO)c1C=Cc1ccccc1,test_scaffolds
+CC=Cc1cc(C(=O)Nc2c3c(nn2C)CCC3)cc(OC)c1OC,test_scaffolds
+COc1ccc(CNC(=O)NC(C)c2nc(C)cs2)cc1OC,test_scaffolds
+CC(=O)c1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
+Cc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)on1,test_scaffolds
+CSc1ccc(C(C)NC(=O)CCc2ccccn2)cc1,test_scaffolds
+Cc1cc(C(=O)NCC(=O)N2CCCCC2)c(C)n1-c1nccs1,test_scaffolds
+CCCC(=O)N1CCCC(C(=O)Nc2cccc(-n3cnnn3)c2)C1,test_scaffolds
+Cn1cc(N2CCC(Nc3ccc4nccnc4n3)C2=O)cn1,test_scaffolds
+O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
+CC1(C)CC(=O)c2cnc(NC(=O)Cc3ccc(F)cc3)nc2C1,test_scaffolds
+O=C(NCCOCC1CCCO1)c1cccc(-c2ccoc2)c1,test_scaffolds
+NC(=O)COc1ccccc1C(=O)Oc1cccc(F)c1,test_scaffolds
+COc1cccc(C(=O)NC2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cccc(NC(C)C)c1,test_scaffolds
+Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=O,test_scaffolds
+Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCCc1ccccc1,test_scaffolds
+Nc1ccc2nc(CC(=O)Nc3ccccn3)oc2c1,test_scaffolds
+CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
+CC1CN(C)c2ccccc2N(C(=O)c2csnn2)C1,test_scaffolds
+O=C(c1ccc2c(c1)OCO2)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
+Cc1cc(C(=O)NC2CCCCNC2=O)c(C)o1,test_scaffolds
+Cc1ccc(CNc2ncnc(N3CCCCC3C)c2N)cc1,test_scaffolds
+CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(OC(F)F)cc1,test_scaffolds
+Cc1ccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1,test_scaffolds
+O=C(CCC(=O)c1ccccc1)OCc1ccc2c(c1)OCO2,test_scaffolds
+CCc1noc(CC)c1CC(=O)N1CC(C)CC(C)C1,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)Nc1ccc(OC(F)F)cc1,test_scaffolds
+CCc1noc(CN(C2CC2)C(C)C(=O)OC)n1,test_scaffolds
+C=C(C)CN(CC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+CCN(CC)C(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
+CC(C)CNC(=O)N1CCCC(C(=O)NCc2ccc(C#N)cc2)C1,test_scaffolds
+CCc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
+O=C(Cn1cccc(C(F)(F)F)c1=O)NC1CC1,test_scaffolds
+Cc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1C,test_scaffolds
+COc1ccccc1N(C)C(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
+Cc1sc(=O)n(CC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1C,test_scaffolds
+COCCOC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
+COC1(CNC(=O)c2ccncc2)C2CC3CC(C2)CC1C3,test_scaffolds
+COc1cc(C(=O)NC(C)Cn2cccn2)cc(Cl)c1OC,test_scaffolds
+COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccc(O)cc3)c2)c1,test_scaffolds
+CCCn1cnnc1Cn1cc(C2CCOC2)nn1,test_scaffolds
+Cc1ccc(F)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
+O=C(c1ccc(CS(=O)c2ccccc2)o1)N1CCOCC1,test_scaffolds
+Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1S(C)(=O)=O,test_scaffolds
+CC(=O)N1CCC(NC(=O)N2CCN(C)c3ccccc3C2)CC1,test_scaffolds
+Cn1cc(N2CCC3(CCCN(C(=O)CCO)C3)C2=O)cn1,test_scaffolds
+Cc1ccnc(NC(=O)c2cnc3sccn3c2=O)n1,test_scaffolds
+O=C(NCC1(N2CCOCC2)CCCC1)c1ccncc1F,test_scaffolds
+Cc1cc(C)c(NC(=O)CN2CCN(C(=O)CO)CC2)c(C)c1,test_scaffolds
+O=C(Nc1cnoc1)c1cc(=O)c2ccccc2o1,test_scaffolds
+CNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
+CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,test_scaffolds
+Cc1ccc(CNC(=O)N2CCNC(=O)C2C(C)C)c(N(C)C)c1,test_scaffolds
+N#Cc1ccc(F)c(CN2CCN(c3cnccn3)CC2)c1,test_scaffolds
+COc1ccc(Cc2nnc(SCC(N)=O)n2C)cc1,test_scaffolds
+Cc1csc(CS(=O)c2ccc3c(c2)OCCCO3)n1,test_scaffolds
+NC(=O)C1CCCN1c1nc(-c2cccs2)nc2ccccc12,test_scaffolds
+O=C(NCc1ccoc1)c1cc(Cl)cc(Cl)c1,test_scaffolds
+O=C(Nc1nc2c(s1)CN(C(=O)c1cccnc1)CC2)C1CC1,test_scaffolds
+COc1cccc(CC(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
+O=C(NCCc1ccccn1)c1cc2n(n1)Cc1ccccc1NC2=O,test_scaffolds
+O=C(NCc1ccncc1)c1ccc2nc(C(F)(F)F)sc2c1,test_scaffolds
+COCCc1nnc(-n2cnc(C(N)=O)n2)s1,test_scaffolds
+CCOCCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
+CC(C)c1noc(CCNC(=O)NCCc2cccc(Cl)c2)n1,test_scaffolds
+Cc1cc(NC(=O)C2(C)COC(=O)OC2)c2ncccc2c1,test_scaffolds
+CC(=O)NC(C)c1ccc(C(=O)COC(=O)c2ccoc2C)cc1,test_scaffolds
+O=C(Nc1cccnc1-n1cccn1)c1cccc(-n2cccc2)c1,test_scaffolds
+CC(=O)NCCCCCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
+CC1CCCC(C)N1C(=O)COc1ccccc1C(N)=O,test_scaffolds
+Cc1ccccc1C1CN(Cc2cccc(-n3cccn3)c2)CCO1,test_scaffolds
+NC(=O)C1(c2nc(C(O)c3ccccc3)nn2Cc2ccccc2)CC1,test_scaffolds
+Cc1nc(CNC(=O)Cn2cc(C3CC3)nn2)c(C)s1,test_scaffolds
+NC(=O)c1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
+Cc1ncc(C(C)NC2CCN(CC(F)(F)F)C2)s1,test_scaffolds
+N#CC1CN(C(=O)CCOc2ccccc2)CCN1Cc1ccccc1,test_scaffolds
+Cc1cc(-c2csc(CC#N)n2)ccc1Br,test_scaffolds
+CC(Oc1ccc(OC(=O)c2scnc2C2CC2)cc1)C(N)=O,test_scaffolds
+CC(C)Oc1ccc(-c2csc(NC(=O)c3nc[nH]n3)n2)cc1,test_scaffolds
+N#CCc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
+Cn1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1=O,test_scaffolds
+CC(C)n1cc(CC(=O)NCc2nc3ccccc3[nH]2)c2ccccc21,test_scaffolds
+CCc1c(C(=O)NCc2ccc(F)c(Cl)c2)[nH]c(C)c1C(C)=O,test_scaffolds
+O=C(COc1cncc(Cl)c1)NCc1ccc2c(c1)OCO2,test_scaffolds
+CCOc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC,test_scaffolds
+Cc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
+NC(=O)CCOc1ccccc1NCc1ccco1,test_scaffolds
+CN1CCN(C2CCN(c3ccnc(-c4ccccc4)n3)CC2)C1=O,test_scaffolds
+O=C(c1c[nH]cn1)N1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1,test_scaffolds
+Cc1ccc(C(N)=O)c(OCCOc2ccccc2)c1,test_scaffolds
+CCc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1,test_scaffolds
+O=C(Nc1nc2ccc(F)cn2n1)c1cccc(C(F)(F)F)c1F,test_scaffolds
+O=C(NCc1cc(-c2cccs2)on1)c1ccc2[nH]cnc2c1,test_scaffolds
+CC(C)OCCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
+Cn1c(=O)c(CCC(=O)NC2CCCCCC2)nc2ccccc21,test_scaffolds
+O=C(Nc1cc(F)c(F)cc1F)NC(CO)Cc1ccccc1,test_scaffolds
+O=C(Cc1ccc(Cl)cc1)NCCCn1cccc1,test_scaffolds
+Cc1cc(C2CCCN2C(=O)c2c(C)noc2C)no1,test_scaffolds
+Cc1cccc(OCc2nc3ccccc3n2CC(=O)NC(C)C)c1,test_scaffolds
+CCS(=O)(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2CC)CC1,test_scaffolds
+C#Cc1ccc(C23OCC(CCCC)(CO2)CO3)cc1,test_scaffolds
+COCC(C)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
+CCc1nc(CNC(=O)c2cnc(-c3cnn(C)c3)s2)cs1,test_scaffolds
+CCOc1ncnc2c1CN(CC(=O)NCCc1cccs1)CC2,test_scaffolds
+O=C(Cn1nc2c3ccc(Cl)cc3ncn2c1=O)NC1CC1,test_scaffolds
+COc1ccc(NC(=O)CN2CCOCC2)c(N)c1,test_scaffolds
+Cn1cnc(CNS(=O)(=O)c2ccc(Cl)c3ccccc23)n1,test_scaffolds
+COCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
+O=C(CS(=O)(=O)c1ccccn1)Nc1cc(F)ccc1F,test_scaffolds
+COc1nn(C)cc1C(=O)Nc1nc2c(s1)COc1ccccc1-2,test_scaffolds
+Cc1nc(Cc2nn3c(-c4ccsc4)nnc3s2)cs1,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,test_scaffolds
+Cc1ccc(C)c(Sc2ncccc2C(N)=O)c1,test_scaffolds
+CCOC(=O)c1cn2nc(-c3cccc(F)c3)c(C)c2[nH]1,test_scaffolds
+O=C1CN(C(=O)c2ccc(OCC3CC3)cc2)c2ccccc2N1,test_scaffolds
+CC1CC(C)CN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1,test_scaffolds
+N#Cc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)c(F)c1,test_scaffolds
+CCCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
+CCCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
+c1ccc2c(c1)oc1c(Sc3nnc(NC4CC4)s3)ncnc12,test_scaffolds
+Cc1cccc(CCNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1,test_scaffolds
+CCCCOc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
+COC(=O)c1ccc2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
+Cc1nc(-n2nnc(CO)c2-c2ccccc2F)sc1C,test_scaffolds
+COc1cc(-c2c(C)c(C)nc(N)c2C#N)cc(OC)c1OC,test_scaffolds
+CC(C)(C)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
+CCC(CC)NC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
+Cc1cccc(NC(=O)N2CCn3cnc(COCC4CC4)c3C2)c1,test_scaffolds
+CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1F,test_scaffolds
+Cc1ccc(-n2ncc3c(C)nnc(SCc4cccnc4)c32)cc1,test_scaffolds
+CC(C)Oc1ncc(C(=O)NCC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
+CC(C)COC(=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
+Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1C(N)=O,test_scaffolds
+CCc1cnc(N2CCC3(CC(=O)N(c4cccnc4)C3)C2)nc1,test_scaffolds
+CNS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)oc1C,test_scaffolds
+COc1c(O)ccc2c1C(C=Cc1ccccc1F)NCC2,test_scaffolds
+COc1ccc(-c2cc(C(C)=O)c(C)s2)cc1OC,test_scaffolds
+CC1(CCC(=O)NCc2csc(-c3cccs3)n2)CCC(=O)N1,test_scaffolds
+Cc1ccc(C)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
+CC(C)(NC(=O)c1ccnnc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
+CCCc1nc(-c2ccc(NC(=O)CC)cc2)cs1,test_scaffolds
+CC(C)NC(=O)Nc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
+Cc1ccc2ncn(Cc3nc(C(C)(C)C)no3)c(=O)c2c1,test_scaffolds
+CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2ccccc12,test_scaffolds
+CC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
+O=C(NCCC1CCCCO1)c1cc(COc2ccccc2F)[nH]n1,test_scaffolds
+CC(C)CC(NC(=O)c1ccc[nH]1)C(=O)N1CCC(CO)CC1,test_scaffolds
+Cc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
+COC(=O)Cn1c2ccccc2c2c(C)cc(=O)sc21,test_scaffolds
+O=C(COC(=O)c1ccco1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+COc1cccc(C(=O)Oc2ccc(C#N)cc2F)c1F,test_scaffolds
+COc1ccc(CNC(=O)C(C)n2cncn2)cn1,test_scaffolds
+CC(C)N1CC(C(=O)NCCS(=O)(=O)c2ccccc2)CC1=O,test_scaffolds
+COCC(C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
+COc1cccc(C(=O)NCCNC(=O)Nc2cnn(C)c2)c1,test_scaffolds
+CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1F,test_scaffolds
+CCCCN(C)C(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
+[H]N=c1n(CC)c2ccccc2n1CC(O)c1ccco1,test_scaffolds
+CCc1ccc(CNC(=O)N2CCN(Cc3cc(C)on3)CC2)s1,test_scaffolds
+Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CC1,test_scaffolds
+CCCc1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
+O=C(CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,test_scaffolds
+Cc1nc2ncnn2c(Nc2ccccc2C#N)c1C,test_scaffolds
+O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1ccco1,test_scaffolds
+CNC(=O)NCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
+O=C(Cc1ccccc1)NCc1cc(-c2ccccc2)on1,test_scaffolds
+Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)c2ccc(F)c(F)c2)[nH]n1,test_scaffolds
+COC(=O)c1cccc(NC(=O)CN2CCOCC2(C)C)c1,test_scaffolds
+O=C(OCc1ccno1)c1nn(-c2ccccc2)c(=O)c2ccccc12,test_scaffolds
+COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1OC,test_scaffolds
+Cc1cc(NC(C)c2ccccc2)cc(=O)n1CC1CCCO1,test_scaffolds
+CC1CC=CCC1COC(=O)c1cnc2ccccn2c1=O,test_scaffolds
+CCOC(=O)C(N)c1nc2cc(Cl)ccc2o1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
+Cc1ccccc1CNC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
+O=C(c1ccc[nH]c1=O)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
+CC1(NCc2cc(C(N)=O)cs2)Cc2ccccc2C1,test_scaffolds
+Cc1ccc(C2(O)CCN(Cc3nccn3C)CC2)cc1,test_scaffolds
+c1ccc(-c2cn(CCN3CCOCC3)nn2)c(Cn2cccn2)c1,test_scaffolds
+Cc1cc(NC(=O)C(C)NC(N)=O)c2ncccc2c1,test_scaffolds
+CCOc1ccc(C(=O)NCCn2nc(C)cc2C)nn1,test_scaffolds
+Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccn3)ccc21,test_scaffolds
+O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc2[nH]1,test_scaffolds
+CC(=O)c1sc(C)nc1-c1cc(Cl)ccc1C,test_scaffolds
+COc1cccc(CC(=O)N(Cc2cccnc2)Cc2ccco2)c1,test_scaffolds
+CC(C)c1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
+COc1ccc2cc(CNC(=O)CN3CCOCC3)ccc2c1,test_scaffolds
+COc1ccc(C)cc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
+Cc1cccc(CNC(=O)C2CCCN(C(=O)NCC(C)C)C2)c1,test_scaffolds
+Cc1cc(CC2COCC2NC(=O)c2cn[nH]n2)on1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)CCC(=O)c2ccc(Cl)cc2)c1C,test_scaffolds
+O=C(NCCC(=O)N1CCOCC1)NC1CCCC1,test_scaffolds
+Clc1ccccc1-n1nc2ccc3nonc3c2n1,test_scaffolds
+COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
+CCCCS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
+CCCN(C)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
+CNc1cc(COC)nc2c(F)c(F)c(F)cc12,test_scaffolds
+CC(Sc1nncs1)C(=O)NCC1CCCCC1,test_scaffolds
+Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
+Cc1nc(NCCNC(=O)c2ccccn2)cc(Nc2ccccn2)n1,test_scaffolds
+Cc1cc(CN(C)C(=O)c2ncoc2-c2cccs2)no1,test_scaffolds
+Cc1csc(Cc2noc(NC(C)(C)C)n2)n1,test_scaffolds
+Cn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)OCCO3)c1=O,test_scaffolds
+CC(=O)Nc1cccc(CNC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
+Cc1ccc(C(=O)OCC(=O)N2CCCCC2)s1,test_scaffolds
+COc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
+Cn1c(=O)c2c(ncn2CC(=O)NCCCn2cccc2)n(C)c1=O,test_scaffolds
+Cc1occc1C(=O)OCc1nc2ccccc2n1C(F)F,test_scaffolds
+CC1CSc2ccccc2N1C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
+Cc1nnc(C2CC3CN(C(=O)CCc4ccccc4)CCC3O2)o1,test_scaffolds
+CCCc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
+CC(C)N(C)c1cccc(NC(=O)N(C)C2CCC(CO)CC2)c1,test_scaffolds
+CCOc1ccc(NC(=O)NCC2COC(C)(C)O2)cc1F,test_scaffolds
+O=C(Cc1ccccc1)N1CCCC1c1cncc(-n2ccnc2)n1,test_scaffolds
+Cc1cnn(CCC(=O)N2CCOC(c3ccc(Cl)cc3)C2)c1,test_scaffolds
+COC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
+CC1CCCC(CO)(NC(=O)c2ccc[nH]c2=O)C1,test_scaffolds
+O=S1(=O)N=C(NCCCOCC2CCCO2)c2ccccc21,test_scaffolds
+Cn1ncc2c(N3CCC4CCCCC43)ncnc21,test_scaffolds
+COC(=O)C(c1ccc(Cl)cc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
+COCCNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1,test_scaffolds
+CCC1CCCCN1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
+COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)no2)cc1,test_scaffolds
+COCCN(Cc1ccc(C)o1)C(=O)c1ccon1,test_scaffolds
+CCc1ccc(OCCC(=O)Nc2cc(N)ccc2C)cc1,test_scaffolds
+CC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
+c1ccc2c(N3CCCC(Cn4cncn4)C3)ncnc2c1,test_scaffolds
+COc1cc(CN2CCOC(C#N)C2)ccc1OCc1ccncc1,test_scaffolds
+Cc1cc(CNC(=O)Nc2ccn(CCc3ccncc3)n2)no1,test_scaffolds
+CC(C)C(=O)NCCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
+Cc1ccc(CCC2CCN(C(=O)CNS(C)(=O)=O)CC2)cc1,test_scaffolds
+Cc1nn(C)c(C)c1CC(=O)Nc1nc2c(s1)CCCC2,test_scaffolds
+Nc1cnc(COc2cccc3ccccc23)nc1,test_scaffolds
+CCC(O)C(=O)N1CCC(c2[nH]ncc2-c2cccc(OC)c2)CC1,test_scaffolds
+CC(C(=O)N1CCOCC1)n1cc(Br)cn1,test_scaffolds
+COCCn1cc(NC(=O)N2CCN(c3ccccc3O)CC2)cn1,test_scaffolds
+NC(=O)c1c(NC(=O)C2(c3ccccc3)CC2)sc2c1CCCC2,test_scaffolds
+Cc1nc2ccc(NC(=O)CN(C)C(=O)OC(C)(C)C)cc2o1,test_scaffolds
+CC(C)c1nnc(-c2sccc2NC(=O)C2CCC2)o1,test_scaffolds
+Cc1nc(C2CCCN2C(=O)c2cccc3c2OC(C)C(=O)N3)no1,test_scaffolds
+O=C(NCCCC(=O)N1CCC(CC(=O)N2CCCC2)CC1)C1CC1,test_scaffolds
+CC(Sc1nccn1C1CC1)C(=O)c1cc(F)ccc1F,test_scaffolds
+N#Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,test_scaffolds
+CCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+CCOCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
+CC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
+CC1(c2ccccc2)CCC(=O)N(CCCN2CCCC2=O)C1,test_scaffolds
+O=C(CN1CCN(C(=O)NC2CCCCC2)CC1)c1ccco1,test_scaffolds
+Cc1ccc(CN(C)C(=O)Cn2c(CO)nc3ccccc32)o1,test_scaffolds
+O=C1OCCN1CCSc1nc2cc(Cl)ccc2s1,test_scaffolds
+O=C(CCC(=O)N1CCCC1)Nc1nnc(C2CCCCC2)s1,test_scaffolds
+Cc1cc(C)c2c(Cl)ccc(OCCCC(N)=O)c2n1,test_scaffolds
+Cc1cncc(NC(=O)N2CCCC3CCCC32)c1,test_scaffolds
+CC(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
+Cc1nnc2n1CCN(C(=O)c1cc3c(F)cccc3s1)C2,test_scaffolds
+NS(=O)(=O)c1ccc(C(=O)N2CCCC2CC2CCCCC2)o1,test_scaffolds
+O=C(CCn1cccc1)Nc1ccc(F)cc1Cl,test_scaffolds
+CC(C)CCOC1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
+Brc1ccccc1CNc1ncccn1,test_scaffolds
+Cc1ccc(NC(=O)C2CCNC(=O)C2)cc1S(C)(=O)=O,test_scaffolds
+CCSc1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
+CN1CCOC(C(=O)NCC(=O)c2cccs2)C1,test_scaffolds
+CCOCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
+Cc1cc(C)n(Cc2cccc(NCc3ccc(CO)o3)c2)n1,test_scaffolds
+CSc1nsc(SC)c1NC(=O)N1CCCC1,test_scaffolds
+CS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
+CC(=O)c1ccc(NC(=O)Cc2coc(-c3cccs3)n2)cc1C,test_scaffolds
+Cn1c(N)nnc1SCc1cccc2cccnc12,test_scaffolds
+CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
+Cc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1,test_scaffolds
+COCCOC(=O)c1cccc(-c2csc(C)n2)c1,test_scaffolds
+CN(C(=O)C1CCCN1C(=O)Cc1cccs1)c1nccs1,test_scaffolds
+CC1CN(C(C)C(=O)Nc2ccccc2N)CC(C)O1,test_scaffolds
+CNC(=O)c1ccc(CNCCc2cccnc2)cc1,test_scaffolds
+N#Cc1cccc(NC(=O)COc2cccc(Oc3ccccn3)c2)c1,test_scaffolds
+CC1(c2ccc(Br)cc2)OCC(COC(N)=O)O1,test_scaffolds
+O=C(Nc1ccc2c(c1)COC2)N1CCc2cccc(F)c2C1,test_scaffolds
+O=C(CCNC(=O)c1cnc2cccnn2c1=O)Nc1cccnc1,test_scaffolds
+Cc1ccc(-c2nccn2Cc2csc(N3CCCC3)n2)o1,test_scaffolds
+CC(C)(C)c1ncc(C(=O)N2CCN(CC3CCCO3)CC2)c(=O)[nH]1,test_scaffolds
+CC1CN(C(=O)c2ccc(OCC3CC3)nc2)CC1N1CCOCC1,test_scaffolds
+Cn1cc(NC(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cn1,test_scaffolds
+CS(=O)(=O)NCCC(=O)NC1CCC2CCCC21,test_scaffolds
+Cc1ccc2ncc(C(=O)NCCc3cnn(C)c3)c(=O)n2c1,test_scaffolds
+O=C(Nc1cccc2c1NCCC2)c1ccccc1F,test_scaffolds
+CC(C)COC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
+N#Cc1ccnc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1,test_scaffolds
+CC(=O)N(C)C1CCN(C(=O)c2cc(C)ccc2N2CCCC2)CC1,test_scaffolds
+COc1ccccc1NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
+Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc(N(C)C)n1,test_scaffolds
+Cc1ccc2c(c1)N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
+Cn1c(=O)n(C)c2cc(-c3cc(C#N)c(N)o3)ccc21,test_scaffolds
+Cc1[nH]c(=O)ccc1C(=O)NC(CC1CCOC1)c1ccccc1,test_scaffolds
+N#Cc1cc(F)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)c1,test_scaffolds
+OC(Cc1ccccn1)(c1ccccc1)c1ccncc1,test_scaffolds
+Cc1cc(-c2nnnn2C2CCCC2C)ccc1N,test_scaffolds
+O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cc(F)ccc1F,test_scaffolds
+Cc1ncsc1C(=O)NCCc1ccsc1,test_scaffolds
+Cc1ccccc1C(C(=O)NCCc1nc(N)cc(=O)[nH]1)N(C)C,test_scaffolds
+COc1ccc(NC(=O)NC2CC2)cc1NC(C)=O,test_scaffolds
+O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1cccc(F)c1,test_scaffolds
+O=C(Nc1ccc(Br)cn1)c1ccc2cc[nH]c2c1,test_scaffolds
+O=C(c1cocn1)N1CC2CCCC2(COc2ccccn2)C1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2C)cc1,test_scaffolds
+O=C(c1cccc(Cl)c1)N1CC2CC3C(CNS3(=O)=O)(C1)O2,test_scaffolds
+CN1C(=O)CCC(C(=O)OCc2ccccc2)C1c1cnn(C)c1,test_scaffolds
+O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1F,test_scaffolds
+CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1,test_scaffolds
+CCc1cccc(C)c1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
+O=C(NCCNC(=O)c1ccccc1-n1cccn1)c1cccnc1,test_scaffolds
+O=C(Nc1ccn(-c2ccccc2)n1)c1ccccn1,test_scaffolds
+Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,test_scaffolds
+O=C(Cc1cccs1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
+CCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
+Cc1ccc(-c2c(N)n(C)c3ccccc3c2=O)cc1,test_scaffolds
+CCN(C(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1)C(C)C,test_scaffolds
+COc1ccc(OC)c(-c2csc(CC(N)=O)n2)c1,test_scaffolds
+O=C(COc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3,test_scaffolds
+Cc1ccc(-n2cc(C)cn2)c(NC(=O)c2ccncc2)c1,test_scaffolds
+O=C(OC1CCCCC1)c1ccc(=O)n(CCOc2ccccc2)n1,test_scaffolds
+COc1ccc2c(C(=O)Nc3ccc4c(c3)OCO4)cc(=O)oc2c1,test_scaffolds
+CC(=O)c1cc(C)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
+O=C(NCCCn1cnc2ccccc21)c1cc(-c2ccccc2)on1,test_scaffolds
+COc1ccccc1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
+CCNC(=O)C1CC(NC(=O)c2cnc3c(c2)CCCC3)CN1CC,test_scaffolds
+CC(=O)c1cccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
+CCc1noc(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21,test_scaffolds
+COc1ccc(F)cc1-c1csc2nnc(C#N)n12,test_scaffolds
+O=C1Cc2cc(S(=O)(=O)NC3CCCCC3)ccc2N1,test_scaffolds
+CC(NC(=O)NC(C)C1CCCO1)c1nncn1C,test_scaffolds
+N#Cc1nnn(-c2nccs2)c1-c1ccccc1Cl,test_scaffolds
+Cc1ccc(CN(CCO)C(=O)C2CCCN(C(=O)N(C)C)C2)cc1,test_scaffolds
+CCCCc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
+Clc1cc(Br)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
+CCCS(=O)(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
+CC(CNC(=O)Nc1ccc(F)c(C(N)=O)c1)Oc1ccccc1,test_scaffolds
+COC(=O)c1cc2c(=O)[nH]c(-c3ccc(Cl)cc3)cn2n1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)CSc1nnnn1C1CC1,test_scaffolds
+CC(C)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)n[nH]1,test_scaffolds
+CC(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1,test_scaffolds
+O=C(NCCCO)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
+Cc1cc(N)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
+CCOC(=O)c1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
+Cc1ccc(CNC(=O)CCN2CCOC(C(F)(F)F)C2)cc1,test_scaffolds
+O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C1CCCCC1,test_scaffolds
+COc1cc(NC(=O)CCNC(=O)c2ccsc2)cc(OC)c1,test_scaffolds
+CCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
+O=C(Nc1ccc2cc[nH]c2c1)c1ccc2ncsc2c1,test_scaffolds
+Cc1cc(C(=O)Nc2ccc(CN3CCCC3=O)cc2)c(C)o1,test_scaffolds
+Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,test_scaffolds
+CC(=O)OC12CCCCCC1C1(O)C(O)CCCCC21,test_scaffolds
+C#CCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
+O=C(Cc1ccccn1)N1CCc2[nH]nc(-c3ccccc3F)c2C1,test_scaffolds
+Cc1cc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)no1,test_scaffolds
+O=C(CC1CCCN1C(=O)c1ccc2ccccc2n1)c1ccccc1,test_scaffolds
+Cc1cccc(OCCC(=O)N(CC2CCOC2)C2CC2)c1C,test_scaffolds
+Cc1c[nH]c(=NS(=O)(=O)c2c(C)ccc(N)c2C)s1,test_scaffolds
+Cc1nc(-c2nc(Cn3cnnn3)n(Cc3ccccc3)n2)cs1,test_scaffolds
+Cc1nc2cc(NC(=O)CC3(O)CCCCC3)ccc2o1,test_scaffolds
+CCC1CN(C)c2ccccc2CN1C(=O)NC(C)c1cnn(C)c1,test_scaffolds
+O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCOCC1,test_scaffolds
+CCc1[nH]c(C(=O)NCc2ccccc2CO)c(C)c1C(=O)OC,test_scaffolds
+O=C(NCc1ccc2nonc2c1)c1cnc(C2CC2)[nH]c1=O,test_scaffolds
+CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,test_scaffolds
+COc1ccc(CC(=O)NCCn2ccc3c(OC)cccc32)cc1,test_scaffolds
+Cc1ccc(OCC2CCCN(C(=O)CCCn3cnnn3)C2)cc1,test_scaffolds
+COc1ccccc1CNC(=O)Cc1c(F)cccc1Cl,test_scaffolds
+CCOc1cc2c(cc1NCc1c(C)noc1C)OC(C)C2,test_scaffolds
+CC1CCN(C(=O)COc2ccccc2Br)CC1,test_scaffolds
+CC(CO)C(C)NC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
+Cc1cc2nc(C(=O)NCCNC(=O)c3cccnc3)cc(C)n2n1,test_scaffolds
+Cn1cc(-c2ccccc2)cc1C(=O)NCc1cccs1,test_scaffolds
+Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1-n1cccc1,test_scaffolds
+CCOc1cn(C)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1=O,test_scaffolds
+COCCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
+Cc1ccc(C(=O)CCC(=O)NCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
+CCn1nc(C(=O)Nc2ccccc2Cl)c2ccccc2c1=O,test_scaffolds
+c1cncc(N2CCOCC3(CN(Cc4ccsc4)CCO3)C2)c1,test_scaffolds
+COc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
+Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1,test_scaffolds
+O=C(NCC1CCCO1)c1csc(Nc2cccc(Cl)c2)n1,test_scaffolds
+CCCS(=O)(=O)Nc1cc2c3c(oc2cc1C)CCCC3=O,test_scaffolds
+CCOc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
+CCc1ncc(Br)c(C2CCCC2)n1,test_scaffolds
+CCOC(=O)c1sc2nccc(OC)c2c1N,test_scaffolds
+CC(Cc1ccc(O)cc1)NC(=O)c1cnccn1,test_scaffolds
+O=C(NCC1(O)CCc2ccccc21)c1cccc(Cl)c1,test_scaffolds
+CCNC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
+CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
+O=C(Nc1cccnc1)C(c1ccccc1)n1cnc2ccccc21,test_scaffolds
+Cc1[nH]nc2c1NC(c1ccc(-c3ccc(F)cc3)s1)NC2=O,test_scaffolds
+CCCn1ncc(C(=O)N(C)Cc2snnc2C)c1C,test_scaffolds
+O=C(NCc1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCO2,test_scaffolds
+CCc1nnc(C2CCN(C(=O)c3ccc(F)cc3F)CC2)s1,test_scaffolds
+Cc1cccc(NC(=O)N2CCC(OCCC(C)C)C2)n1,test_scaffolds
+O=C(Cc1c[nH]c2ncccc12)NC1CC1c1cccc(Cl)c1,test_scaffolds
+Cc1nc2cc(NC(=O)c3cc(=O)[nH]c4ccccc34)ccc2o1,test_scaffolds
+CC(=O)Nc1cc(NC(=O)N(C)CCOc2ccccc2)ccc1F,test_scaffolds
+CN(Cc1ccccc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
+Cc1noc(C2CCCN2C(=O)c2c(F)cccc2Cl)n1,test_scaffolds
+c1coc(Cn2c(SC3CCOCC3)nnc2-c2ccco2)c1,test_scaffolds
+CC(=O)Nc1ccccc1OC(=O)c1cccc(N)c1,test_scaffolds
+O=C(Nc1ccc(-c2nc[nH]n2)cc1)C1CCOCC1,test_scaffolds
+NC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
+COc1ccc(CCCOc2cccc(O)c2)cc1OC,test_scaffolds
+Cc1ccc(CC(=O)N2CCCC2CC(=O)c2cccs2)o1,test_scaffolds
+CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccc(O)cc1,test_scaffolds
+N#Cc1ccc(NC(=O)NC2CCCC(OCC(F)(F)F)C2)cc1,test_scaffolds
+Cc1cccc(OCC(=O)C(C#N)c2nnc(-c3ccccc3)n2C)c1,test_scaffolds
+COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1OC,test_scaffolds
+O=C(Cc1cccc2cccnc12)NCc1cscn1,test_scaffolds
+CC1CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)CCO1,test_scaffolds
+CCN(Cc1ccoc1)C(=O)c1ccc(C)c(S(N)(=O)=O)c1,test_scaffolds
+O=C(Cc1cn2ccsc2n1)N=c1[nH]nc(-c2ccccn2)[nH]1,test_scaffolds
+N#Cc1c(N)nc(SC(N)=O)c(C#N)c1-c1ccccc1,test_scaffolds
+Cc1cc(C(=O)N2CCCC(C)C2)ccc1NC(=O)c1cccs1,test_scaffolds
+CC(OC(=O)Cc1ccccc1Cl)C(=O)NC1CC1,test_scaffolds
+N#CC1(C(=O)Nc2ccc(Br)cc2O)CCCCC1,test_scaffolds
+Cc1ccc2oc(C(=O)N(C)CCOCC3CC3)cc2c1,test_scaffolds
+Cc1cc(C)c(NC(=O)CNC(=O)c2nccc3ccccc23)c(C)c1,test_scaffolds
+CC1CCCCN1C(=O)c1nccnc1NC(=O)c1ccccc1,test_scaffolds
+N#CCc1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
+COc1cccnc1NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
+CCn1ccc2cc(CCC(=O)NCc3ccccn3)ccc21,test_scaffolds
+CC(Sc1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
+CS(=O)(=O)c1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
+Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)CCO3)n1,test_scaffolds
+CCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
+Cc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
+NC(=O)CCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+COc1ccc(CN(C(=O)NCCC(=O)N2CCCC2)C2CC2)cc1,test_scaffolds
+COc1cccc(N2CC(C(=O)Nc3ccc(C)cc3)CC2=O)c1,test_scaffolds
+O=C(c1ccccc1F)N1CCC(Cn2cccn2)CC1,test_scaffolds
+CC1CCCCN1C(=O)COc1ccccc1F,test_scaffolds
+Cn1nc(C(=O)Nc2ccon2)c(=O)c2cc(F)ccc21,test_scaffolds
+CC(=O)Nc1ccc(C)c(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
+CCC(CCO)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
+CC(CCCO)NC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1,test_scaffolds
+NC(=O)C1Cc2ccccc2CN1Cc1ccccc1,test_scaffolds
+CC(C(=O)N1CCCCCC1)n1cc(Br)cn1,test_scaffolds
+CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,test_scaffolds
+CCC(C(=O)NCc1cccc(C)c1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
+O=C(OCC1CN(Cc2ccccc2)CCO1)C1CCC1,test_scaffolds
+Cc1ccc(OCCC(=O)Nc2ccc(N)cc2C)cc1C,test_scaffolds
+Cc1cc(=O)[nH]cc1C(=O)NC1CCCCC1OCCC(C)C,test_scaffolds
+Cc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,test_scaffolds
+COCC(C)OC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
+CN(CCO)C(=O)CCOc1cccc2cccnc12,test_scaffolds
+COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1,test_scaffolds
+CC(=O)Nc1ccc(Cl)c(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
+COc1ccc(C(=O)Nc2nncs2)c(F)c1,test_scaffolds
+Cc1cccc(O)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
+O=C(NCCc1ccccc1)N1CCc2c([nH]c3ccnn3c2=O)C1,test_scaffolds
+COCCNC(=O)c1ccc2ncc(N)c(=O)n2c1,test_scaffolds
+NS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
+O=C1CC(C(=O)OCC2CC2(Cl)Cl)c2ccccc2N1,test_scaffolds
+CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
+Cc1ccccc1-c1cc(NC(=O)CNC(=O)c2ccoc2)[nH]n1,test_scaffolds
+Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1Cl,test_scaffolds
+CS(=O)(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
+CC(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
+CC1CC1CNC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
+CC(C)c1nnnn1CC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
+NC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
+CC(OC(=O)Cn1c(=O)n(C)c2ccccc21)c1cccc(F)c1,test_scaffolds
+CN(C)C(=O)Nc1cccc(CNC(=O)Cc2cccc(Cl)c2)c1,test_scaffolds
+CCOC(=O)c1sc(C(C)NC(=O)NCc2ccco2)nc1C,test_scaffolds
+CCC(NC(=O)c1ccc(=O)n(C)c1)c1nc(-c2ccccc2)c[nH]1,test_scaffolds
+CC1CCc2onc(C(=O)Nc3cccc(O)c3)c2C1,test_scaffolds
+O=C(Cc1ccccc1)NCc1c(F)c(F)c(F)c(F)c1F,test_scaffolds
+CC(=O)NC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
+Nc1cc(=O)[nH]c(SCCOc2ccccc2F)n1,test_scaffolds
+CCN(CC)C(=O)N1CCN(C(=O)c2ccncc2Cl)CC1,test_scaffolds
+COC(=O)C(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+CCN(CC)c1ccc(C(=O)Nc2ccc(-c3nc[nH]n3)cc2)cn1,test_scaffolds
+COc1ccc2c(c1)OCC(Cc1cc(N3CCCC3)cnn1)C2,test_scaffolds
+CN(Cc1ccccc1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
+COc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1,test_scaffolds
+CC(C)CC1CC(=O)N(CCCc2cccnc2)C1,test_scaffolds
+CC(C)c1nc2sc3c(n2n1)CCNC3c1ccco1,test_scaffolds
+O=C(Cc1csc(NC(=O)C2CCCC2)n1)NCC(F)(F)F,test_scaffolds
+CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+Cc1ccc(CNC(=O)C(C)Sc2nnnn2C(C)C)cc1,test_scaffolds
+COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1O,test_scaffolds
+CCN(CC)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
+Fc1cccc(Cl)c1CCNCc1ccncc1,test_scaffolds
+CCCn1cc(C(=O)NCCSc2nccn2C)c(C)n1,test_scaffolds
+CCOc1ccc(-n2c(SCCC(N)=O)nc3ccccc32)cc1,test_scaffolds
+COCCN(Cc1ccc(C)o1)C(=O)c1cc(C)n[nH]1,test_scaffolds
+Cc1n[nH]c(C)c1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
+O=C(NC1CC1)c1nc(Cn2c(C(F)F)nc3ccccc32)no1,test_scaffolds
+O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(Cl)c1,test_scaffolds
+O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccccc2C1,test_scaffolds
+CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCO,test_scaffolds
+COc1ccccc1CNC(=O)NCc1ccc(NC(C)=O)cc1,test_scaffolds
+Cc1ccccc1SCC(=O)N1CCCN(S(N)(=O)=O)CC1,test_scaffolds
+O=C(NCCCN1CCc2ccccc21)c1cc2ccccc2oc1=O,test_scaffolds
+O=C(CCn1nc2ccccn2c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
+CC(C)C(=O)N1CCC(CC(=O)N(Cc2ccccn2)C2CC2)CC1,test_scaffolds
+O=C(c1cnccn1)N1CCC(c2ccccc2)CC1,test_scaffolds
+CC(C)c1nc2cc(O)ccc2n1-c1ccccc1,test_scaffolds
+Cc1sc(CCNS(=O)(=O)c2c[nH]cn2)nc1-c1ccccc1,test_scaffolds
+Cc1c(C)n2c(SCC(=O)Nc3nccs3)nnc2[nH]c1=O,test_scaffolds
+CCOc1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
+CC1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1,test_scaffolds
+COc1ccc(N2CCCC(C(=O)NCc3ccncc3)C2)nn1,test_scaffolds
+CC(C)(CNC(=O)N(CC1CCOC1)C1CC1)N1CCOCC1,test_scaffolds
+COCc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
+Cc1nc(COC(=O)Cc2ccsc2)nc2ccccc12,test_scaffolds
+CC(C)C(NC(=O)CN1CCCC2(C1)OCCO2)c1ccccc1,test_scaffolds
+O=C(CCCCC(=O)Nc1ccccn1)Nc1ccccn1,test_scaffolds
+O=C(Cn1ccnn1)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
+CN(CCOc1ccccc1)C(=O)Nc1ccccc1S(C)=O,test_scaffolds
+Cc1cc(F)ccc1C(=O)Oc1ccc(N(C)C(N)=O)cc1,test_scaffolds
+Cn1c(N)c(NC(=O)c2cccnc2)c(=O)n(C)c1=O,test_scaffolds
+Cc1ccc(C)c(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
+Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccnc(C)c2)c1,test_scaffolds
+Cc1ccc(CCC(=O)NCc2nc3cccc(C)c3n2C)o1,test_scaffolds
+Cc1occc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
+CC(=O)N1CCC(c2ccnc(Nc3cncnc3)n2)CC1,test_scaffolds
+Cc1cc(C)n2nc(SC(C)C(=O)NCc3ccco3)nc2n1,test_scaffolds
+COc1ccc2oc(C)c(C(=O)NCCN3CCOCC3)c2c1,test_scaffolds
+Cc1nc(-c2cccc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)c2)no1,test_scaffolds
+O=C(NC1CCCCCC1)c1nn(-c2ccccc2)c2c1COC2,test_scaffolds
+O=C(NCc1nnc2n1CCCCC2)C1CCCC(C(F)(F)F)C1,test_scaffolds
+CC(C)c1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
+NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCC1,test_scaffolds
+Cc1nc(OCc2cc(=O)n3ccsc3n2)c2ccccc2n1,test_scaffolds
+CC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(O)CC1,test_scaffolds
+COc1ccc(CC(=O)NCc2ccccc2C)cc1OC,test_scaffolds
+COc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)c(C)c1,test_scaffolds
+Cc1cc(NC(=O)CCOC2CCOCC2)c2ncccc2c1,test_scaffolds
+CC(=O)N1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1,test_scaffolds
+CC(C)c1cc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)on1,test_scaffolds
+O=C(NCC1(c2cccs2)CCOCC1)c1ccsc1,test_scaffolds
+O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1csnn1,test_scaffolds
+COc1nc(C)cc(C)c1-c1noc(CCc2cnn(C)c2)n1,test_scaffolds
+CCN(CC1CCOC1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
+COCCN(C(C)C1CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1,test_scaffolds
+CCOc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
+CCn1nc(C)c(CN=c2c(O)c(O)c2=NCCCOC)c1C,test_scaffolds
+COc1ccc(-n2nnc(C#N)c2CCc2ccccc2)cc1,test_scaffolds
+CCSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
+O=C(Cc1cccs1)N(CC1=CC2=CC=NC2C=C1)C1CC1,test_scaffolds
+O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCC1,test_scaffolds
+Cc1sc2ncnc(N3CCCC3C(N)=O)c2c1C,test_scaffolds
+CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,test_scaffolds
+Cc1cc(C(=O)NC(C)c2ccc(C)o2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
+Cc1ccc(CNC(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cc1,test_scaffolds
+COc1ccc(CNC(=O)CSc2nc3ccccc3n2C)cc1,test_scaffolds
+Brc1ccccc1C1NCCc2n[nH]cc21,test_scaffolds
+CC(C)c1cc(C(=O)N(C)Cc2cccnc2)n[nH]1,test_scaffolds
+COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)Cc1ccc[nH]1,test_scaffolds
+CC(=O)c1cc(F)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
+Cn1cc(Nc2cccc(NC(=O)C3COc4ccccc43)c2)cn1,test_scaffolds
+CC(C)CCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
+CCOc1ccc(C(=O)Nc2nnc(CC)s2)c(OCC)c1,test_scaffolds
+COCC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
+Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCCC(O)C2)c1C,test_scaffolds
+CNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c2cccnc12,test_scaffolds
+CCOC(C)C(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
+Cc1ccc(N2CCC3(CCN(C(=O)N(C)C)CC3)CC2)nn1,test_scaffolds
+O=C(Nc1cccc(-n2ccnc2)c1)c1ccnc(-n2ccnc2)c1,test_scaffolds
+CCOC1CC(NC(=O)c2csc(COC)n2)C12CCCC2,test_scaffolds
+CCn1ccc(C(=O)Nc2cnc(N3CCCCC3)nc2)n1,test_scaffolds
+N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
+CCNc1ncc2c(n1)CN(c1ccc(CC)cc1)C2=O,test_scaffolds
+COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,test_scaffolds
+CCCc1c(C(=O)NCc2ccccn2)cnn1Cc1ccccc1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cc(C)ccc2OC)c1C,test_scaffolds
+COc1ccc(CNC(=O)N(C)Cc2cccc(OC)c2)cc1,test_scaffolds
+CCC(=O)N1CCCC(C(=O)NCc2ccccc2OCC(C)C)C1,test_scaffolds
+Cc1ncoc1C(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
+COc1cccc(CNC(=O)NCc2cccc(N(C)C)c2)c1,test_scaffolds
+c1ccc2oc(-c3noc(C4CCCOC4)n3)cc2c1,test_scaffolds
+C#CCOc1ccccc1CN1CCN(C(=O)COC)CC1,test_scaffolds
+CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
+O=C(C1CCC2(CCN(c3nncs3)CC2)CO1)N1CCCC1,test_scaffolds
+O=C(Nc1ccc(F)cc1F)c1cccc2c1NCC2,test_scaffolds
+Cc1nc2cc(Br)cc(Br)c2o1,test_scaffolds
+CNc1nc2c(C)cc(C)c(Br)c2o1,test_scaffolds
+CCn1ccnc1N1CCN(C(=O)c2cccc3ccccc23)CC1,test_scaffolds
+Cc1ccc(-n2cc(C)cn2)c(NCc2cc[nH]n2)c1,test_scaffolds
+CC(O)(CNC(=O)c1ccccc1C(F)(F)F)c1cccs1,test_scaffolds
+CCOc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)Cc1c(C)noc1C,test_scaffolds
+CCCn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
+C=C(C)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
+CC(C)(C)NC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
+O=c1ccnc(SCCOc2ccc(Cl)cc2)[nH]1,test_scaffolds
+O=C(c1cocn1)N1CCC2(CC1)COC(COc1cccnc1)C2,test_scaffolds
+C=CCNC(=O)c1c(-c2ccc(OC)c(C)c2)cnnc1N,test_scaffolds
+CN(C)c1nc(-c2ccccn2)nc2c1CCN(C(=O)c1ccc[nH]1)C2,test_scaffolds
+O=C(CCNS(=O)(=O)c1cccc(Cl)c1)N1CCCC(O)C1,test_scaffolds
+c1cc(-c2cc3ccccc3[nH]2)cc(-n2cnnc2)c1,test_scaffolds
+Cc1nc(NC(=O)c2cc(C(C)C)nc(N3CCCC3)n2)sc1C,test_scaffolds
+CC1(O)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1O,test_scaffolds
+CNC(=O)c1cccc(OC(=O)c2cc(F)ccc2F)c1,test_scaffolds
+CCn1cc(C(=O)NC2CCN(c3ccccc3F)C2=O)cn1,test_scaffolds
+CS(=O)(=O)N1CCCC(NC(=O)Nc2cc(F)cc(F)c2)C1,test_scaffolds
+COc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CC2,test_scaffolds
+Cc1cc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)on1,test_scaffolds
+Cc1cc(CC(N)=O)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
+O=C(Cn1c(CCCO)nc2ccccc21)NCc1ccco1,test_scaffolds
+CCNC(=O)COc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
+CC(CO)Cc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
+Cc1nc2cc(C(F)(F)F)cc(N)c2n1-c1ccccc1,test_scaffolds
+Cc1csc(=O)n1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
+CN(Cc1ccccc1)C(=O)CSc1nnnn1C,test_scaffolds
+Cc1nc(C2COCCN2C(=O)c2cc3ccccc3o2)cs1,test_scaffolds
+COc1cccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
+O=C(Cc1nn2cnc3ccccc3c2nc1=O)c1ccccc1F,test_scaffolds
+Cc1cccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c1C,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2)c1C,test_scaffolds
+O=C(Nc1cccc(-c2noc(-c3ccncc3)n2)c1)c1ccco1,test_scaffolds
+NC(=O)c1n[nH]c2ccc(NC(=O)c3ccccc3-n3cccn3)cc12,test_scaffolds
+COc1cc(C)ccc1OC(=O)c1ccnc(SC)c1,test_scaffolds
+Cc1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
+Cn1ccc(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)n1,test_scaffolds
+O=C(Cc1ccc(F)cc1)Nc1nnc2n1CCS2,test_scaffolds
+c1cnn(CC2CCC3(COCCN(Cc4nccs4)C3)O2)c1,test_scaffolds
+CC(C)(C)c1ccc(OCCc2ncc(N)cn2)cc1,test_scaffolds
+CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1,test_scaffolds
+O=C(CSc1ccncc1)OCc1cc(-c2ccccc2)on1,test_scaffolds
+Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCOCC1C,test_scaffolds
+O=C(C1CCCC1)N1CCC2(CCCN2c2ncccn2)CC1,test_scaffolds
+CS(=O)(=O)c1cccc(OCCOc2ccccc2C#N)c1,test_scaffolds
+CC(C)CC(=O)N1CCCN(C(=O)c2cnc3ccoc3c2)CC1,test_scaffolds
+C=C1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1,test_scaffolds
+COC(=O)c1ccc2ccc(Br)cc2n1,test_scaffolds
+Cc1cc(C(C)NC(=O)N2CCCC3(C2)OCCO3)c(C)o1,test_scaffolds
+Cn1cc(C2COC3(CCN(C(=O)c4cccnc4)CC3)C2)cn1,test_scaffolds
+CC(CC(=O)Oc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,test_scaffolds
+CCc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
+COc1cc(C)ccc1C(C)NC1CCCNC1=O,test_scaffolds
+CCc1ncc(CN(C)C(=O)C(C)Sc2ccccn2)s1,test_scaffolds
+CCOc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
+COCCNC(=O)C12CCOC1CCN(Cc1cccnc1OC)C2,test_scaffolds
+CCC(=O)N1CCN(Cc2cc(Cl)ccc2F)CC1,test_scaffolds
+Cc1nnc2n1CCN(C(=O)C(Oc1ccccc1)c1ccccc1)C2,test_scaffolds
+Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
+COc1ccc(Cl)cc1CNc1ccc2nc(C)[nH]c2c1,test_scaffolds
+N#Cc1cnn(C(=O)Cn2cccc(C(F)(F)F)c2=O)c1N,test_scaffolds
+CCc1ccc(Cl)c(CC)c1NC(=O)c1c(C)noc1C,test_scaffolds
+O=C(Nc1nc2cc(F)c(F)cc2s1)c1ccncc1,test_scaffolds
+CC(c1nc(C2CC2)no1)N1CCN(CC(=O)NC2CCCC2)CC1,test_scaffolds
+COc1ccc(-n2ccc(C(=O)N3CCC(O)CC3)n2)cc1,test_scaffolds
+O=C(Cc1csc(-c2ccccc2)n1)NC1CCCCNC1=O,test_scaffolds
+COc1ccc(N)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
+Cc1nc(CNC(=O)c2cccc(C(=O)N(C)C)c2)c(C)s1,test_scaffolds
+Cc1ccc(C(c2ccccn2)N(C)C(=O)c2nccnc2N)cc1,test_scaffolds
+N#CCc1nnc2scc(-c3ccc(F)cc3)n12,test_scaffolds
+Cc1noc(CCCC(=O)N(C)CCc2ccccc2)n1,test_scaffolds
+Cc1ccccc1CC(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
+Cc1cc(C)cc(N(C)C(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
+Cc1nnc(NC(=O)c2cc(Br)cs2)s1,test_scaffolds
+CCc1onc(C)c1NC(=O)NC(c1ccccc1)c1n[nH]c(C)n1,test_scaffolds
+Cc1nnsc1-c1nn2c(-c3ccccc3F)nnc2s1,test_scaffolds
+O=C(NCC#CCOc1cccnc1)C1CCCCC1,test_scaffolds
+CC1(NC(=O)NC2CC=CC2)Cc2ccccc2C1,test_scaffolds
+Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCc2cccc(C)c21,test_scaffolds
+O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccncc1,test_scaffolds
+Cc1ncn(-c2nc3c(cc2C#N)CCCC3)c1C,test_scaffolds
+CN1CCC(C(=O)NCc2cccc(CN3CCOCC3)c2)CC1=O,test_scaffolds
+CSc1sc(NC(=O)C2(O)CCCC2)nc1C,test_scaffolds
+COc1ccc(NC(=O)CCSc2ccccn2)c2cccnc12,test_scaffolds
+Cc1ccccc1OCn1ccc(C(=O)NCC2CCCO2)n1,test_scaffolds
+Cc1nc(CCNc2ccc(C)c(F)c2)cs1,test_scaffolds
+Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
+N#CC(OC(=O)c1cccc2cn[nH]c12)C1CCOC1,test_scaffolds
+CCn1cc(Br)cc1C(=O)Nc1cnccc1C,test_scaffolds
+CC(C)(C)NC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
+COC(=O)Cc1nn(-c2ccc(OC)cc2)c2c1nnc1ccnn12,test_scaffolds
+NS(=O)(=O)CCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+CCOC(=O)N(C)c1ccc(NCc2ccc(C)o2)cc1,test_scaffolds
+COc1ccccc1-c1noc(CCC(=O)Nc2ccccn2)n1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)NCC(C)N1CCOCC1C,test_scaffolds
+Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C(C)C)C1CCC1,test_scaffolds
+COCC1c2nnn(CC3CC3)c2CCN1CC1CCOCC1,test_scaffolds
+Cc1ccc(C)c(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
+O=C(NCCCOCC1CCOCC1)c1ccccc1O,test_scaffolds
+CC(C(=O)NC1CCCN(c2cccc(F)c2)C1)c1ccsc1,test_scaffolds
+O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
+CC(C)(C)C(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
+Cn1cccc1C(CNC(=O)c1ccco1)N1CCc2ccccc2C1,test_scaffolds
+CS(=O)(=O)Nc1ccc(OC(=O)Cc2ccsc2)cc1,test_scaffolds
+CCC(NC(=O)C(C)c1ccsc1)c1nc(C)cs1,test_scaffolds
+Cc1nc(C)c(CC(=O)N(C)C2(C#N)CCC2)c(=O)[nH]1,test_scaffolds
+Cc1ccc(-c2n[nH]cc2C2CC(=O)Nc3cc4c(cc32)OCO4)cc1,test_scaffolds
+CN(c1nc(CSc2ncc(C#N)c(N)n2)cs1)C1CC1,test_scaffolds
+Cn1nccc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+COc1cccc(C(=O)Oc2cccc(C(C)=O)c2)c1F,test_scaffolds
+COc1ccc(NC(=O)c2cccc3c2NCC3)cc1,test_scaffolds
+O=C(c1ccco1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
+Cc1ccc2c(=O)n(CCc3nncn3C)cnc2c1C,test_scaffolds
+Cc1ccnc(NC(=O)C2CCN(c3ncccc3Cl)CC2)c1,test_scaffolds
+CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+CCc1nc2ccccc2c(C(=O)Nc2ccc(C(N)=O)cc2)c1C,test_scaffolds
+CCOCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
+CCN(CC1CCCO1)C(=O)Nc1ccc(OC)c(C)c1,test_scaffolds
+Cc1occc1C(=O)N1CCCCCC1CC(O)c1ccco1,test_scaffolds
+Fc1ccc(-c2ccnc(Cn3cncn3)n2)cc1,test_scaffolds
+CC(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
+CC(C)N(C)c1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
+N#Cc1nnn(CC(O)CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
+COc1ccc2c(c1)c(C(=O)C1CCCC1)cn2C,test_scaffolds
+Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C,test_scaffolds
+O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCc1ccco1,test_scaffolds
+CN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
+N#Cc1ccccc1NC(=O)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
+O=C(NCC(O)Cc1ccccc1)c1ccccc1,test_scaffolds
+COC(=O)CC1CN(Cc2cc(C#N)cs2)CCO1,test_scaffolds
+O=C(c1sccc1-c1ccccc1)N1CCN(CCO)CC1,test_scaffolds
+CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1cccs1,test_scaffolds
+N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC1,test_scaffolds
+CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,test_scaffolds
+CSc1nnnn1-c1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
+CC(C)NC(=O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
+O=C(NCCNC(=O)c1ccnc2[nH]ccc12)Nc1ccccc1,test_scaffolds
+Cc1cc(NCc2cccnc2)cc(=O)n1Cc1ccccn1,test_scaffolds
+O=S(=O)(N1CCOCC1)N1CCC(c2cnccn2)CC1,test_scaffolds
+O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
+Cc1cc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)no1,test_scaffolds
+O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCC1,test_scaffolds
+Cc1ccc(OC(=O)c2ccccc2S(C)(=O)=O)cc1,test_scaffolds
+CCOC(C)c1noc(CNC(=O)N(C)C2CC2)n1,test_scaffolds
+Cc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)c(C)o1,test_scaffolds
+CCc1ccccc1CNC(=O)Cc1cccc(O)c1,test_scaffolds
+CCOc1ccc2nc(SCC(N)=O)c(C)cc2c1,test_scaffolds
+CC(NC(N)=O)C(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
+CC(C)n1ccnc1SCc1ccn(C)c(=O)c1,test_scaffolds
+Cc1ccc(C(C(=O)N(C)Cc2cnn(C)c2C)N(C)C)cc1,test_scaffolds
+CN(C)C(=O)c1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
+O=C(C1CCC1)N1CCN(C2CCCC2O)CC1,test_scaffolds
+Cc1ccc(CCNC(=O)NCc2nc(C3CC3)no2)cn1,test_scaffolds
+CN(Cc1ccc(F)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
+Cc1ccccc1CNC(=O)NCc1ccccc1C,test_scaffolds
+Cc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
+O=C1CC(c2cccs2)c2cnn(C3CCCC3)c2N1,test_scaffolds
+Cn1c(CCCNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
+O=C(NCC(O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,test_scaffolds
+COC(=O)C(C)C(NC(=O)c1[nH]nc2c1CCCC2)c1ccccc1,test_scaffolds
+CCCCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1,test_scaffolds
+COc1ccc(CC(=O)NCc2ccccc2)cc1,test_scaffolds
+COc1cc(CO)ccc1OCCCc1ccc(F)cc1,test_scaffolds
+O=C(Nc1ccccc1)NC1CCN(c2ccccc2)C1,test_scaffolds
+CC(C)n1ccnc1-c1cc(NCc2ccncc2)nc2[nH]ccc12,test_scaffolds
+Cc1sc2ncc(C(=O)Nc3ccccn3)c(=O)n2c1C,test_scaffolds
+CC1=CCC2CN(C(=O)Cc3ccc(-n4nnnc4C)cc3)CC2C1,test_scaffolds
+CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12,test_scaffolds
+Cc1ccc(SCc2nc(N)c3ccsc3n2)cc1,test_scaffolds
+COc1ccccc1CC(=O)NC(C)c1ccc(F)cc1F,test_scaffolds
+O=C(c1ccncc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
+O=C(C1CCOCC1)N1CC2CN(c3ncccn3)CC2C1,test_scaffolds
+COc1ccc(N2CCC(C(=O)N(C)Cc3ccccc3)CC2)nn1,test_scaffolds
+COc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1F,test_scaffolds
+Cc1ccccc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
+CC(NC(=O)c1c[nH]c2cccc(F)c12)c1nc(C2CCCC2)no1,test_scaffolds
+Cc1cc(CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1,test_scaffolds
+NC(=O)N1CCCN(C(=O)Nc2nc(C3CC3)cs2)CC1,test_scaffolds
+CN(CC(=O)N1CCCCCC1Cc1cccs1)S(C)(=O)=O,test_scaffolds
+COC(=O)C1(NC(=O)Nc2ccc(C)cc2Br)CC1,test_scaffolds
+CCCc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(N)n1,test_scaffolds
+FC(F)(F)c1nccc(NC(CCn2cncn2)c2ccccc2)n1,test_scaffolds
+O=C(NCc1cc(-c2ccccc2)on1)c1ccno1,test_scaffolds
+c1ccc2c(c1)c1ccccc1n2CCc1nn2cnnc2s1,test_scaffolds
+O=C(C1CC2CCC1O2)N1CCCc2c(F)cc(F)cc21,test_scaffolds
+CC(=O)NC(CC(=O)NCCc1ccccn1)c1ccc(Cl)cc1,test_scaffolds
+CC1CN(CC(O)CN2CCn3c(nn(C)c3=O)C2)CC(C)O1,test_scaffolds
+CCCC(CCC)C(=O)N1CC(c2nc(C)no2)C1,test_scaffolds
+CCN1Cc2ccccc2CC1C(=O)NCc1cnn2ccccc12,test_scaffolds
+O=C(NCc1ccco1)c1nn2ccccc2c1Cl,test_scaffolds
+O=C(NCC1CN2CCCCC2CO1)C1CCCO1,test_scaffolds
+CCNC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
+Cn1cccc1C(=O)OCc1cc(-c2ccccc2)no1,test_scaffolds
+CCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)cc(C(C)C)nc21,test_scaffolds
+CCOC(=O)N1CCC(OC(=O)c2cccc(C)c2C)CC1,test_scaffolds
+CCCCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
+COCC(NC(=O)c1csc(-c2ccc(C)o2)n1)C(N)=O,test_scaffolds
+O=C(NCC(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
+CN(C(=O)NCc1cscn1)C1CCCCC1,test_scaffolds
+CCc1nc2n(n1)CC(C(=O)N1CCOCC1)=C(C)N2,test_scaffolds
+COC(=O)c1cc(NC(=O)CN2CCOCC2)cc(C(=O)OC)c1,test_scaffolds
+COC(CNC(=O)Nc1ccccc1)c1ccccc1C,test_scaffolds
+CCCc1cc(Nc2ccccc2)n2ncnc2n1,test_scaffolds
+Cc1ccc(-c2csc3nnc(CO)n23)c(C)c1,test_scaffolds
+O=C(NCCCN1CCOCC1)c1ccccc1Cc1ccccc1,test_scaffolds
+O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCCCC1CO,test_scaffolds
+CCc1ccccc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
+Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
+CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O,test_scaffolds
+CSc1sc(NC(=O)c2cnc(C3CCCO3)s2)nc1C,test_scaffolds
+CCOc1c(CN(C)c2cc(C)nc3ccnn23)cccc1OC,test_scaffolds
+O=C(NCC1(c2ccccc2F)CC1)Nn1cnc2ccccc21,test_scaffolds
+O=C(CN1CCOC(c2ccc(Cl)cc2)C1)NCC1CCCO1,test_scaffolds
+Cc1sc2[nH]c(CNCCc3ccco3)nc(=O)c2c1C,test_scaffolds
+Cn1nccc1CNc1cc2[nH]c(=O)[nH]c2cc1Br,test_scaffolds
+CCC(=O)N1CCCCC1C(=O)N1CCCC2CCCCC21,test_scaffolds
+CC(C)c1cccc(C(C)C)c1NC(=O)CCn1cncn1,test_scaffolds
+O=C(Cn1ncc(=O)[nH]c1=O)c1ccc(Cl)cc1,test_scaffolds
+O=C(CCC(=O)c1ccccc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
+Cc1cccc(OCC(O)CNC(=O)Nc2cc(C)on2)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1ccc(F)c(C)c1,test_scaffolds
+Cc1nc(-c2c[nH]c(C(=O)N3CCCCC3C)c2)cs1,test_scaffolds
+CC(C)CC(C(=O)NCc1cc(F)ccc1F)N1CCCCC1=O,test_scaffolds
+CCN(CCO)C(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
+Cn1nccc1CNC(=O)N1CCCC1c1cccc(Cl)c1,test_scaffolds
+CC(CC(=O)c1ccccc1)NC(=O)CCc1ccsc1,test_scaffolds
+COc1ccc(NC(=O)NCCc2ccccc2F)cc1OC,test_scaffolds
+Cn1c(Cc2ccccc2)nnc1SCCC(N)=O,test_scaffolds
+Cc1c(C(=O)N2CCC(C)CCC2C(C)C)cnn1-c1ccncc1,test_scaffolds
+CC(CNC(=O)NCc1ccnc(OC(C)(C)C)c1)c1ccsc1,test_scaffolds
+CNc1nc(CNc2nc(C(F)(F)F)ccc2C#N)cs1,test_scaffolds
+O=C(Nc1ccccc1N1CCCCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
+COc1ccc(C(=O)NCc2cscn2)cc1OC(F)F,test_scaffolds
+CCN(Cc1ccc2c(c1)OCO2)C(=O)NC(C)C1CCCO1,test_scaffolds
+Cc1cc(OC(C)C)ccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
+CC1Oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc2NC1=O,test_scaffolds
+CC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2O)c2ccccc12,test_scaffolds
+CCc1noc(CC)c1CC(=O)Nc1cc(OC)ccn1,test_scaffolds
+CC1(F)OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,test_scaffolds
+Cc1ccc(C(=O)NCCC(O)c2ccccc2)cc1C,test_scaffolds
+Cc1cccc(NC(=O)CCNC(=O)C2CCOC2)n1,test_scaffolds
+Cn1cc(C(C)(O)CNC(=O)c2ccc(F)c(F)c2)cn1,test_scaffolds
+Cc1ccccc1-n1nc(C(=O)NCc2ccncc2)nc1C,test_scaffolds
+Cc1cc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2[nH]1,test_scaffolds
+CCc1nc(SC)ncc1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
+Cc1ccc(CC(=O)NCc2cccc(N)c2)cc1,test_scaffolds
+Cc1nnc(COC(=O)c2cc(F)ccc2F)n1C1CC1,test_scaffolds
+O=C(Nc1ccc(F)c(F)c1)c1ccc2cc[nH]c2c1,test_scaffolds
+c1ccc(Cc2nc(CSc3nncs3)no2)cc1,test_scaffolds
+O=C(c1ccc2[nH]ccc2c1)N1CCCCC1c1nc[nH]n1,test_scaffolds
+CCC(Sc1cc(C)c2ccccc2n1)C(N)=O,test_scaffolds
+CSc1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
+Cc1cccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)c1,test_scaffolds
+COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1F,test_scaffolds
+COc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
+CN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
+CCn1nc(-c2nn3c(-c4ccco4)nnc3s2)cc1C,test_scaffolds
+COCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
+COCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
+CCOc1ccc(-c2csc(CCCO)n2)cc1,test_scaffolds
+Cc1nnc(N2CCC3OC(C(=O)NCc4ccco4)CCC32)s1,test_scaffolds
+COc1cccc(C(O)CCC(=O)Nc2ccc(C)cc2C)c1,test_scaffolds
+O=C1CN(C(=O)CCNC(=O)c2ccco2)CCN1,test_scaffolds
+COC(CNC(=O)Nc1ccc(F)cc1)c1cccc(F)c1,test_scaffolds
+CC(C)n1nccc1NC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
+CC(=O)c1cc(C(=O)NCCNC(=O)c2cccnc2)cs1,test_scaffolds
+Cc1cc(NC(=O)COC(=O)c2c(F)cccc2Cl)no1,test_scaffolds
+Cn1cnc(CNC(=O)Nc2cc(F)ccc2-n2cccn2)n1,test_scaffolds
+Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(Cl)ccc3F)cn2)n1,test_scaffolds
+COc1ccc(NC(=O)NCCc2ccc(OC)c(OC)c2)cc1F,test_scaffolds
+CN(C)C(=O)c1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1,test_scaffolds
+O=C(NC1CC1)c1ccc(NC(=O)c2cc3cccnn3n2)cc1,test_scaffolds
+c1nc(SCc2ccc3c(c2)OCO3)c2[nH]cnc2n1,test_scaffolds
+Cc1ccc(-c2nc(C)c(C(=O)N(C)C3CC3)s2)o1,test_scaffolds
+CNC(=O)COC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
+COc1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
+N#Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)c(F)c1,test_scaffolds
+Cc1cc(C)cc(OCC(O)CN2C(C)COCC2C)c1,test_scaffolds
+O=C(Nc1ccc(-n2cnnn2)cc1)c1cc2n(n1)CCCO2,test_scaffolds
+COc1cccc2cc(-c3nc(C(C)(C)OC)no3)oc12,test_scaffolds
+CC(C)CC(C(=O)Nc1ccnc(N(C)C)n1)N1CCCCC1=O,test_scaffolds
+COc1cc(OC)c2[nH]c(C(=O)Nc3nnc(C4CC4)s3)cc2c1,test_scaffolds
+O=C(CSc1nnc(NCc2ccco2)s1)N1CCCCC1,test_scaffolds
+COC(=O)CCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
+CCS(=O)(=O)NCCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
+CC(C)(C)c1nc(CSc2ccc(F)cc2N)no1,test_scaffolds
+Cc1cnn(C(C)C2CC2)c1NC(=O)Cc1c(O)n[nH]c1C,test_scaffolds
+CN(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(O)cc1,test_scaffolds
+COC(=O)c1csc(-n2nc(-c3ccccc3)cc2N)n1,test_scaffolds
+COc1ccc(NC(=O)Nc2cnn(-c3ccccc3F)c2)cc1,test_scaffolds
+CCOc1ccc(-c2nnn(CC(=O)Nc3nc(C)cs3)n2)cc1,test_scaffolds
+O=c1c2cccnc2ncn1Cc1nc(-c2ccoc2)no1,test_scaffolds
+N#Cc1cccc(CS(=O)(=O)N2CCC(C#N)CC2)c1,test_scaffolds
+Cc1cc(CCC(N)=O)c2cc(Cl)cc(Cl)c2n1,test_scaffolds
+CN(C)C(=O)N1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
+CC(C)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
+O=C(Cc1ccc(O)cc1)Nc1ccc2c(c1)CCC2,test_scaffolds
+Cc1noc(C)c1S(=O)(=O)N1CCOc2ccccc21,test_scaffolds
+N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1F,test_scaffolds
+Cc1ccccc1C(C)NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
+Cc1noc(C)c1CC(=O)Nc1cnc2c(c1)c(C)nn2C,test_scaffolds
+O=C(NCC1CCCO1)C1CCN(c2ccc(F)cc2F)C1=O,test_scaffolds
+CCn1c(SCC(=O)Nc2cnn(C)c2)nnc1-c1ccco1,test_scaffolds
+Cc1cnc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cn1,test_scaffolds
+CC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1F,test_scaffolds
+Cc1ncccc1CN1CCN(c2cnn(C)c2)C(=O)C1,test_scaffolds
+N#CC(NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1,test_scaffolds
+COc1ccc2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1,test_scaffolds
+CN(C)c1cccc(-c2n[nH]c3cc(N)ccc23)c1,test_scaffolds
+O=C(Nc1ccc(OC2CCC2)c(F)c1)N1CCOCC1C1CC1,test_scaffolds
+CC(=O)Nc1ccc(OC(=O)c2ccc(-n3cccc3)cc2)cc1,test_scaffolds
+CCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)OC,test_scaffolds
+CC(C)c1ncc(N2CCCC(C)C2C)c(CO)n1,test_scaffolds
+COCCN(C(=O)C1CCC(F)(F)CC1)c1ccc(C#N)cc1,test_scaffolds
+Cc1cc(CN(C)C(=O)CCn2cnc3c(cnn3C)c2=O)no1,test_scaffolds
+CCCCN(CCOC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+CC(C)C(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
+O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cccnc1,test_scaffolds
+Cc1cc(N)ccc1NC(=O)CCOc1cccc(C)c1C,test_scaffolds
+Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
+CN(CCc1cccs1)C(=O)c1cccc(N)c1,test_scaffolds
+Cn1cc(C(N)=O)cc1C(=O)OCc1cc2ccccc2o1,test_scaffolds
+CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC(C)O1,test_scaffolds
+COc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)cc1,test_scaffolds
+CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
+COCc1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
+Cc1cc(C)n(CC(=O)N2CCOC(C)(C(N)=O)C2)n1,test_scaffolds
+O=C(Cc1ccccc1O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
+O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)NC1CCCCCC1,test_scaffolds
+CCOc1ccc(Cc2c(CO)nnn2CC(C)C)cc1,test_scaffolds
+O=C(Cn1nnc2ccccc21)NCCCc1c[nH]c2ccccc12,test_scaffolds
+O=C(NCC(O)c1ccccc1Cl)C1COc2ccccc2O1,test_scaffolds
+COc1ccc(C2CCCCCN2C(=O)c2ccc(=O)n(C)c2)cc1,test_scaffolds
+COc1ccc(-c2ocnc2C(=O)Nc2ccccc2F)cc1OC,test_scaffolds
+CC(C)(C)c1n[nH]cc1CN1CCN(CC(F)F)CC1,test_scaffolds
+Cc1ccsc1CNC(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
+CCc1nc(N)nc(N2CCC3(CC2)NC(N(C)C)=NC3=O)c1C,test_scaffolds
+Cc1occc1C(=O)NCC(=O)N1CCCC(c2ccccc2)CC1,test_scaffolds
+Cc1nc(NC(=O)c2cccc(COc3ccc(C#N)cc3)c2)n[nH]1,test_scaffolds
+CC(C)c1ccc(OCCc2nnc(CCO)o2)cc1,test_scaffolds
+Cc1cc(S(=O)(=O)NC2CCCCNC2=O)c(C(F)(F)F)o1,test_scaffolds
+Cc1cccc(C)c1NCC(=O)NC(C)(CO)C1CCCCC1,test_scaffolds
+CCN(C(=O)C1CC(=O)N(c2cccc(C)c2)C1)c1ccccc1,test_scaffolds
+COc1ncccc1CNC(=O)CN1CCCCCC1=O,test_scaffolds
+COC(=O)c1cc(CNc2cc(F)ccc2C)oc1C,test_scaffolds
+CCOc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
+CC(C)(C)OC(=O)n1cc(Br)c2cccnc21,test_scaffolds
+CC(=O)NCCc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1S(C)(=O)=O,test_scaffolds
+Cc1nnc(Sc2c(N)cnc3ccc(Br)cc23)o1,test_scaffolds
+Cn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21,test_scaffolds
+CCN(CC)C(=O)C1(NC(=O)C(C)c2ccsc2)CCCCC1,test_scaffolds
+CC1CN(S(=O)(=O)N(C)Cc2ccccc2)CCO1,test_scaffolds
+O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CC=CC1,test_scaffolds
+CCOCc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
+Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
+CC(CNC(=O)C1CCOCC1)c1cccs1,test_scaffolds
+Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
+CCc1c(C)c2ccc(NC(=O)C3CCC(=O)N3)cc2[nH]c1=O,test_scaffolds
+O=C(Nc1ccc(SC(F)F)cc1)c1cnns1,test_scaffolds
+O=C(NC1CCN(c2ncccc2F)C1)c1scnc1C1CC1,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1,test_scaffolds
+COC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,test_scaffolds
+CCCc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
+CCc1ccc(CN(C(=O)C2CCCN2C(=O)C(C)C)C2CC2)cc1,test_scaffolds
+O=C(NC1CC1)c1ccc(Cc2ccccc2)cc1,test_scaffolds
+O=C(CCOCc1ccccc1)Oc1ccc2c(c1)OCO2,test_scaffolds
+COc1ccc(OC)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
+CC(=O)c1cn(-c2cc(F)ccc2F)c(C)cc1=O,test_scaffolds
+COc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1OC,test_scaffolds
+Nc1nonc1-c1ccc2c(c1)S(=O)(=O)CC2,test_scaffolds
+CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)NC3CC3)cc21,test_scaffolds
+CCN1CC2(CCN(C(=O)c3c(F)cccc3OC)CC2)OC1=O,test_scaffolds
+COCC(C)(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1,test_scaffolds
+CCCCOCCNC(=O)N1Cc2ccccc2C1,test_scaffolds
+CCC(C)NC(=O)CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
+CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC,test_scaffolds
+O=C(Oc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
+COc1cccc(-c2cc(CNc3cc(C)nc4cc(C)nn34)on2)c1,test_scaffolds
+CN(CC(=O)Nc1ccc2c(c1)CCC2)c1ncnc2[nH]cnc12,test_scaffolds
+COc1ccc(-c2csc(NC(=O)NC(C)(C)C)n2)cc1OC,test_scaffolds
+CC1CN(C(=O)c2c[nH]c3ncccc23)CC(C)O1,test_scaffolds
+Cc1cnc(C(=O)NCCc2ccc(F)cc2C)cn1,test_scaffolds
+Cc1nn(C)c(C)c1Nc1ncnc2c(C)n[nH]c12,test_scaffolds
+CCC(=O)Nc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
+Cc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c(C)c1,test_scaffolds
+C=CCNS(=O)(=O)c1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
+CCOC(=O)CC1CCc2c1[nH]c1c(Br)cc(F)cc21,test_scaffolds
+CNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1C,test_scaffolds
+CCOc1ccc(NC(=O)NCC(O)c2ccc(OC)cc2)cc1,test_scaffolds
+COc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
+Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1C1CC1,test_scaffolds
+N#Cc1cccnc1N1CCCN(C(=O)CCc2cccs2)CC1,test_scaffolds
+CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,test_scaffolds
+COC(=O)c1ccc2c(=O)[nH]c(CN3CC(C)OC(C)C3)nc2c1,test_scaffolds
+O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nn1cccc1,test_scaffolds
+CC(NC(=O)CNc1cc(S(C)(=O)=O)ccc1F)c1ccco1,test_scaffolds
+CCS(=O)(=O)N1CCN(c2cc(-c3ccccc3C)ncn2)CC1,test_scaffolds
+CCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
+Cc1cc(CNC(=O)c2ccccc2-c2ccccc2C#N)c(C)o1,test_scaffolds
+O=C(NCCOc1ccc(C(F)(F)F)cn1)C1CCOC1,test_scaffolds
+CC1CCCC(NC(=O)Nc2nc(-c3cccnc3)cs2)C1,test_scaffolds
+CC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
+Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)c(C)nn2C,test_scaffolds
+Cc1c(C(C)NC(=O)Cc2ccc[nH]2)oc2ccccc12,test_scaffolds
+COc1ccc(-c2n[nH]c3ccccc23)c(OC)c1OC,test_scaffolds
+N#Cc1cccc(Cn2nncc2-c2ccc3c(c2)CCC3)c1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
+Cc1ccoc1C(=O)Nc1cc2c(cc1N)OCO2,test_scaffolds
+Cc1nc2ccccc2n(C(C(=O)NC2CC2)c2ccccc2)c1=O,test_scaffolds
+CCOc1cccc2c(CCC(=O)OC)cc(C)nc12,test_scaffolds
+c1ccc(Cn2cccn2)c(CNc2cncc(-n3cccn3)n2)c1,test_scaffolds
+COc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
+Cc1csc(NC(=O)c2cnn3c2OCCC3)n1,test_scaffolds
+CN(C)C(=O)c1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
+Cc1cccc(C)c1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
+CCC(NC(=O)Cc1cccc(OC)c1)c1nc(C)cs1,test_scaffolds
+Cc1cccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
+CC1CCCCC1NC(=O)CCC(=O)c1ccccc1,test_scaffolds
+Cc1cc(COC(=O)CCNC(=O)c2ccccc2)on1,test_scaffolds
+O=C(NCCOCC(F)(F)F)c1ccc(Cl)c2cccnc12,test_scaffolds
+CCOc1ccc(-c2cc(C(=O)Nc3nnc(CC)s3)no2)cc1,test_scaffolds
+Cc1cnc(C(=O)NCc2ccc(-n3cccn3)nc2)cn1,test_scaffolds
+COc1ccc(CN2COc3ccc(OC)cc3C2)cc1,test_scaffolds
+Cc1ccc(C)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
+CC1CCCCN1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
+O=C(NCCc1ccccn1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
+COc1ccc(-c2nc(CN(C3CC3)C(C)c3ccco3)no2)cc1,test_scaffolds
+CC(C)Oc1ccc(CNC(=O)NC2CCOc3ccccc32)cn1,test_scaffolds
+CCn1nc(C)c(NC(=O)CNC(=O)c2cc3ccccn3n2)c1C,test_scaffolds
+Cc1nc(CSc2nc3nc(C)c(C)c(C)n3n2)no1,test_scaffolds
+CC(=O)N(C)CC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
+Cc1cnc(N2CCC3C2CCC(=O)N3CC2CCOCC2)nc1,test_scaffolds
+CCN1CCN(C(=O)NC2CCCCC2)c2cccnc21,test_scaffolds
+CC(=O)c1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
+CC(C)CNC(=O)C(CC(C)C)NC(=O)c1cc2ccncc2cn1,test_scaffolds
+O=C(NCc1ccccc1)c1cc(-c2cccc(O)c2)on1,test_scaffolds
+CCc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
+Cc1cc(=O)c(CC#N)cn1-c1cccc(Cl)c1Cl,test_scaffolds
+Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N(C)CCC(C)C,test_scaffolds
+CN(Cc1cnn(C)c1)C(=O)CNc1ccccc1,test_scaffolds
+CN(C(=O)CCCNC(=O)C1CC1)c1ccc2ccccc2c1,test_scaffolds
+CC(C)(C)c1nc(CSc2ccc(N)cc2F)no1,test_scaffolds
+c1ccc(-n2nc(C3CC3)nc2-c2ccc3cc[nH]c3c2)nc1,test_scaffolds
+O=S(=O)(NC1CCCc2ccccc21)N1CCOCC1,test_scaffolds
+CC1CCCCN1C(=O)COc1cccc(C#N)c1,test_scaffolds
+c1ccc(-c2cc(-c3nn4c(-c5cccnc5)nnc4s3)no2)cc1,test_scaffolds
+CC(Sc1ncnc2ccsc12)c1nc(N)nc(N(C)C)n1,test_scaffolds
+CCN1CN=C(Nc2nc(C)c3ccccc3n2)NC1,test_scaffolds
+CC(C)C(C#N)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
+Cc1cc(NC(=O)CCCc2ccccc2)ccc1C(=O)N(C)C,test_scaffolds
+O=C(NCCc1ccccc1F)N1CCCC2(CCOC2)C1,test_scaffolds
+Cc1cc2nc(SCC#N)n(CC(C)C)c(=O)c2[nH]1,test_scaffolds
+O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1cccc(F)c1,test_scaffolds
+c1ccc2nc(N3CCCC3Cn3cccn3)cnc2c1,test_scaffolds
+Cc1noc(-c2cccc(=O)n2CC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
+O=C(NC1CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,test_scaffolds
+Nc1ccc(NCCC(F)(F)F)c2cccnc12,test_scaffolds
+Cc1ccc(C(=O)NC(C(=O)Oc2ccc(C#N)cc2)C(C)C)cc1,test_scaffolds
+OCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
+COC(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
+CCOc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
+CC1CN(S(C)(=O)=O)c2ccccc2N(C)C1=O,test_scaffolds
+CC(Cc1nnc(SCc2noc(C3CC3)n2)o1)c1ccccc1,test_scaffolds
+O=C(NCc1cccnc1)c1cc(-c2ccccc2)n2ccccc12,test_scaffolds
+Cc1nc(NC2CC2)cc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
+Cc1ccc(F)cc1S(=O)(=O)NC1CCOc2ccccc21,test_scaffolds
+CNC(=O)C1Cc2ccccc2N1C(=O)NCc1cccs1,test_scaffolds
+Cc1noc(C)c1CCCNC(=O)NCc1cccc2ccccc12,test_scaffolds
+O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1,test_scaffolds
+CC(C(=O)N1CCC(C(N)=O)CC1)N1CCOC(c2ccccc2)C1,test_scaffolds
+OCCC1COCCN1Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
+Cc1c(C(=O)NCc2ccco2)nnn1-c1ccc(F)c(Cl)c1,test_scaffolds
+OCc1nc2ccccc2n1CCC(O)c1ccccc1,test_scaffolds
+O=C(CN1CCCCC1=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
+Cc1nccc(NC(=O)CCc2ccncc2)c1Cl,test_scaffolds
+O=C(CCS(=O)(=O)c1ccccc1)NCCN1CCOCC1,test_scaffolds
+Cc1csc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)n1,test_scaffolds
+CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1,test_scaffolds
+O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccn(-c2ccccc2)n1,test_scaffolds
+CN(Cc1nccs1)C(=O)C(c1cccc(F)c1)N(C)C,test_scaffolds
+Cc1ncccc1C(=O)NCCCc1nc(-c2ccc(F)cc2)no1,test_scaffolds
+CC(=O)N1CCc2cc(NCc3cccc4cccnc34)ccc21,test_scaffolds
+Cc1cc(Br)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
+COc1cc(C#N)ccc1OC(=O)c1cc(F)c(F)c(F)c1,test_scaffolds
+CCOc1ccc(CC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
+Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
+O=C(Cn1c(=O)oc2ccccc21)N1CCc2ccc(Cl)cc2C1,test_scaffolds
+Cn1cccc(NC(=O)CNC(=O)c2ccc(F)cc2F)c1=O,test_scaffolds
+O=C(NC1CC1)c1cccc(-c2ccc(F)c(O)c2)c1,test_scaffolds
+CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,test_scaffolds
+CC(O)C1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
+CCCCc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
+Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c(C)c1,test_scaffolds
+O=C(NCCc1cccnc1)c1n[nH]c2ccc(Br)cc12,test_scaffolds
+CC(=O)c1cccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1,test_scaffolds
+CC(Nc1ncnc(Nc2cccnc2)c1N)c1ccccc1,test_scaffolds
+OC(Cn1nnnc1-c1ccccn1)c1ccc(F)cc1F,test_scaffolds
+COc1ccc(C2CCCN2C(=O)Nc2nncs2)c(OC)c1,test_scaffolds
+CCOC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,test_scaffolds
+COCc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
+O=C(Cc1csc(-c2ccco2)n1)N1CCCCC1C1OCCO1,test_scaffolds
+CC(=O)Nc1ccc(OCC(=O)NCCc2cccs2)nc1,test_scaffolds
+Cc1ccccc1OCC(=O)N1CCC(C(=O)NCCC(C)C)CC1,test_scaffolds
+COC(=O)c1cc(C#N)c(Sc2ccccc2)nc1C,test_scaffolds
+c1csc(-c2noc(-c3ccc(-n4ccnn4)cc3)n2)c1,test_scaffolds
+CN(C(=O)Cn1cnc2c(sc3ccccc32)c1=O)c1ccccc1,test_scaffolds
+Cc1cc(=O)oc2cc(OC(=O)COCC3CC3)ccc12,test_scaffolds
+Cc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
+Cc1ccc2c(c1)CCCN2C(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
+CCOCC1(Cn2ccc3nc(OC)c(C#N)cc3c2=O)CC1,test_scaffolds
+CC(=O)NC1CN(c2cncc(C(=O)N3CCCC3)n2)CC1C(C)C,test_scaffolds
+CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
+Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(CC#N)cc3)cc21,test_scaffolds
+Cc1nn(C(F)F)cc1-c1cccc2ncccc12,test_scaffolds
+Cc1nsc(C)c1NC(=O)C1(C)Sc2ccccc2N(C)C1=O,test_scaffolds
+Cc1noc(CNc2ncc(Br)cn2)n1,test_scaffolds
+Cc1nc2nc3c(c(Sc4ccccc4N)n2n1)CCC3,test_scaffolds
+CCCNC(=O)C1(NC(=O)c2ccncc2)CCCCC1,test_scaffolds
+CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1,test_scaffolds
+CN(Cc1nc2ccccc2s1)C(=O)c1scnc1C1CC1,test_scaffolds
+CCNC(=O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
+O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
+CCN(CC(C)C#N)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
+O=C(NCC(=O)N1CCC(Cn2cccn2)CC1)c1ccccc1,test_scaffolds
+CN(CCC#N)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+c1ccn2cc(CSc3ccc(-n4ccnc4)nn3)nc2c1,test_scaffolds
+NC(=O)NCCCCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
+O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(F)c1F,test_scaffolds
+CCCCN(CC(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
+COc1ccc2c(ccn2Cc2ccc(OC)c(OC)c2)c1,test_scaffolds
+Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)s1,test_scaffolds
+O=C(Cc1ccn[nH]1)NC1CCCc2ccc(F)cc21,test_scaffolds
+COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1N1CCCC1=O,test_scaffolds
+O=C(NCC1CCN(c2ccc(F)cc2)C1)c1cn2cccnc2n1,test_scaffolds
+CCOc1ncccc1-c1ccc(C(=O)N2CCOCC2)o1,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)Nc1ccccc1Cl,test_scaffolds
+CC1CCN(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc21,test_scaffolds
+O=C(Nc1c(F)cccc1F)c1nc(C2CC2)n(-c2ccccc2)n1,test_scaffolds
+COc1ccc2cc(COC(C)(C)C)c(N)nc2c1,test_scaffolds
+Cc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
+CSc1sc(NC(=O)c2coc(-c3ccccc3)n2)nc1C,test_scaffolds
+NC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
+N#Cc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
+Cc1nc(C2CCCCCN2C(=O)c2ccccn2)no1,test_scaffolds
+Cc1cc(Cl)ccc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
+COC1CCCC1OC(=O)CN(C)C(=O)c1cccs1,test_scaffolds
+CCNC(=O)COc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
+Cc1[nH]c2ccccc2c1C(=O)CN1CCOCC1,test_scaffolds
+O=C(CCCc1cc(F)ccc1F)N1CCN(CCO)CC1,test_scaffolds
+Cc1cnccc1CCNC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
+COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1,test_scaffolds
+CC(=O)Nc1c2ccccc2n2c(C)nc3ccccc3c12,test_scaffolds
+Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CC1,test_scaffolds
+O=C(Cn1cncn1)N1CCC(c2noc(-c3ccccn3)n2)CC1,test_scaffolds
+Cc1ccc(-n2nnc(C(=O)Nc3nc[nH]n3)c2C2CC2)cc1,test_scaffolds
+Cc1nc(CN2CCN(C(=O)NC3CCOCC3)CC2)cs1,test_scaffolds
+Oc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,test_scaffolds
+CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(F)cc1C)C2,test_scaffolds
+CCc1ccc(NC(=O)c2cnns2)cc1S(N)(=O)=O,test_scaffolds
+COC(=O)Cn1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
+Cc1cc(C(=O)Nc2c(C)cnn2C2CCCc3ccccc32)[nH]n1,test_scaffolds
+COc1ccc(-c2cc(C(C)=O)c(C)s2)c(OC)c1OC,test_scaffolds
+COc1ccc(CC(=O)NCc2cn(C)nc2C)cc1,test_scaffolds
+Cn1ncc(Cl)c1C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
+Cc1cc(C)c(NC(=O)c2c(C)noc2N)c(C)c1,test_scaffolds
+Cc1c(NC(=O)NC(C)C2CCCO2)cccc1OCC(F)(F)F,test_scaffolds
+C=CCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21,test_scaffolds
+CC(C)NC(=O)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
+CCNC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
+CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)OC(C)C)cc(C3CC3)nc21,test_scaffolds
+CCn1nc(C(=O)NC2CC3CCC2C3)cc1-c1cccc(OC)c1,test_scaffolds
+COC(=O)c1ccc2c(c1)CCN2C(=O)CCc1nc(C(C)C)no1,test_scaffolds
+NC(=O)CCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+CC(C#N)Oc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
+CCC1CCC(NC(=O)CNC(=O)c2ccsc2)CC1,test_scaffolds
+N#Cc1sc2nc(-c3ccco3)cc(-c3ccco3)c2c1N,test_scaffolds
+CC(C(=O)Nc1ccc(F)cc1Cl)N1CCOCC1,test_scaffolds
+Cc1ccc(C)c(CC(=O)NCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
+O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccon1,test_scaffolds
+O=C(NCCN1CCNC1=O)c1cn(CCc2ccccc2)nn1,test_scaffolds
+CC(=O)c1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
+Oc1ccc(N2CCN(Cc3nc4ccccc4o3)CC2)cc1,test_scaffolds
+COCc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
+O=C(Cn1cnc(C2CCC2)cc1=O)N(C1CCCC1)C1CC1,test_scaffolds
+CC(NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccc(F)cc1,test_scaffolds
+O=C(CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)NC1CC1,test_scaffolds
+Cc1c(C(=O)Nc2nc(CC(N)=O)cs2)[nH]c2c1C(=O)CCC2,test_scaffolds
+CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1C,test_scaffolds
+CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccncc1)C2,test_scaffolds
+CCOC(=O)C1CCCN(C(=O)COc2ccc(Cl)c(C)c2)C1,test_scaffolds
+COc1ccc(OC)c(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
+N#CCOc1cccc(CC(=O)Nc2ccc3c(c2)CCC3)c1,test_scaffolds
+CCC(CC)C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
+Cn1cc(C#N)cc1C(=O)OC1CCCCC1C(F)(F)F,test_scaffolds
+C=CCOc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+Cc1cc(C)n(CC2CCCN2C(=O)c2c[nH]c3ncccc23)n1,test_scaffolds
+COc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,test_scaffolds
+Cc1cn2c(=O)c(C(=O)Nc3ccccc3C(N)=O)cnc2s1,test_scaffolds
+Cn1cccc1C(=O)N1CCC2(CC1)CC(Oc1cccnc1)CO2,test_scaffolds
+Cc1c(C(=O)OCC2CCCO2)cnn1-c1cccc(Cl)c1,test_scaffolds
+O=C(NCc1ccccn1)c1cnc2c(ccn2C2CCCCC2)c1,test_scaffolds
+CCCC1CCC(NC(=O)Nc2cc(C)on2)CC1,test_scaffolds
+Cc1ccc(S(=O)(=O)N(CC2CC2)C(C)C)cc1N,test_scaffolds
+Cn1nccc1CNC(=O)c1ccc(OC(F)F)cc1,test_scaffolds
+N#CC(NC(=O)Cc1cccc(F)c1F)c1ccc(F)cc1F,test_scaffolds
+OCc1ccccc1CNc1ncnc2sc3c(c12)CCCC3,test_scaffolds
+Cc1nn(C)c(NC(=O)C(C)CCOc2ccccc2)c1C,test_scaffolds
+O=C(NCc1ccco1)C1CCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
+CCC(=O)N1CCCc2cc(NC(=O)Cc3cccc(C)c3)ccc21,test_scaffolds
+COc1ccc(OC)c(-c2n[nH]c3ccc(N)cc23)c1,test_scaffolds
+Cc1cc(NC(=O)NC(c2nc(C)no2)C(C)C)c2ncccc2c1,test_scaffolds
+COC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
+CCn1c(C)cc(C(=O)N2CCN(c3cccc(C)c3)CC2)c1C,test_scaffolds
+O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1cccnc1,test_scaffolds
+Cc1cnc(C(NC(=O)c2cccc(C3OCCO3)c2)C2CC2)s1,test_scaffolds
+Cc1ccccc1OCC1CCCN(C(=O)CN2CCOC2=O)C1,test_scaffolds
+O=C(CNC(=O)Nc1cccnc1)Nc1cccc2cccnc12,test_scaffolds
+Cc1ccccc1-n1nc(C)c(CN(C)C(=O)Nc2ccncc2)c1C,test_scaffolds
+CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
+O=C(Cc1ccc[nH]1)Nc1ccccc1N1CCCCC1,test_scaffolds
+C=C(C)CN(CC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+COC(=O)C(C)Oc1ccnc2c(C(F)(F)F)cccc12,test_scaffolds
+COC(=O)c1cc(N2CCCC(OCc3ccccn3)C2)ncn1,test_scaffolds
+COCCc1noc(CN2CCCC2c2c(C)nn(C)c2C)n1,test_scaffolds
+CCc1sc(C(=O)NCC2COc3ccccc3O2)cc1C,test_scaffolds
+COc1ccc(CC(=O)NCc2cc(OC)c(OC)cc2Cl)cc1,test_scaffolds
+CCN(C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1,test_scaffolds
+N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,test_scaffolds
+COC1(C)CC(NC(=O)Nc2ccc(F)cn2)C1(C)C,test_scaffolds
+Fc1cccc(F)c1NCc1noc(-c2ccsc2)n1,test_scaffolds
+Cc1cc(S(=O)(=O)NCC2CC2)c(C)cc1Cl,test_scaffolds
+Cc1csc(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
+Cc1nnc(CN(C(=O)c2cccc(Cl)c2F)C(C)(C)C)o1,test_scaffolds
+O=C1C2CCCN2c2cc(F)ccc2N1Cc1cc(F)cc(F)c1,test_scaffolds
+COCCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
+NC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,test_scaffolds
+Cc1nnc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)s1,test_scaffolds
+CNC(=O)c1cccc(OC(=O)c2ccc(F)c(COC)c2)c1,test_scaffolds
+Cc1cc(S(=O)(=O)NCc2ccco2)cnc1N,test_scaffolds
+Cn1nnnc1COc1ccccc1C(=O)Nc1nccs1,test_scaffolds
+Cc1nnc(SCC(O)COc2ccc3ccccc3c2)s1,test_scaffolds
+Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(F)c1,test_scaffolds
+O=C1CC(C(=O)NCc2ccco2)C(C(=O)NCc2ccco2)C1,test_scaffolds
+COc1ccc(NC(=O)CCn2cncn2)cc1OC,test_scaffolds
+CCc1cc2cc(C)c(C)cc2nc1SCC(N)=O,test_scaffolds
+N#CC1C(=O)N=C(N2CCOCC2)NC1c1ccccc1,test_scaffolds
+O=C(c1ccccn1)N1CC2OCC(=O)N(Cc3ccccc3)C2C1,test_scaffolds
+COCCc1ncc(-c2nccn2-c2cccc(-n3cccn3)c2)cn1,test_scaffolds
+COc1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1OC,test_scaffolds
+COC(=O)c1occc1C=Cc1nc2ccccc2s1,test_scaffolds
+Cc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,test_scaffolds
+Cc1ocnc1C(=O)NCc1ccccc1-n1cncn1,test_scaffolds
+COc1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1Cl,test_scaffolds
+O=C(CCN1C(=O)COc2ccccc21)NCc1ccc(F)cc1,test_scaffolds
+CCN(CC)S(=O)(=O)c1ccc(=O)n(CCc2ccncc2)c1,test_scaffolds
+Cc1ccc(C(C)NC(=O)CNc2ccccc2Cl)o1,test_scaffolds
+CC(C)c1ccccc1OCC(O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
+CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
+CCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
+CCSc1nsc(NCc2ccc(C)cc2)n1,test_scaffolds
+c1coc(Cn2nnnc2SCC2CCCO2)c1,test_scaffolds
+COc1ccc2cc(C(C)C(=O)Nc3c[nH]ccc3=O)ccc2c1,test_scaffolds
+COc1ncccc1CNC(=O)CCc1c(C)n[nH]c1C,test_scaffolds
+COCCN(C(C)=O)c1nc(CSc2nnc(C)s2)cs1,test_scaffolds
+CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
+O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
+CC(C)c1noc(CCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
+Cc1ccc(C)c(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
+O=C(CN1CCCS1(=O)=O)Nc1cccc(Cl)c1,test_scaffolds
+COc1ccnc(N2CCN(c3cccc(F)c3C(C)=O)CC2)n1,test_scaffolds
+Cn1ccc2c(C(=O)Nc3ccncc3)cccc21,test_scaffolds
+CCc1n[nH]c(C2CN(CC(=O)N(C)c3nccs3)CCO2)n1,test_scaffolds
+CC(C)(C)CCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
+Cc1cc(=O)c(C(=O)NCCC2=CCCCC2)nn1-c1ccccc1,test_scaffolds
+CCCN(CC1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
+O=S(=O)(Cc1ccc(Cl)cc1Cl)N1CCCCC1,test_scaffolds
+N#Cc1ccc(NCC(=O)NCc2ccco2)cc1C(F)(F)F,test_scaffolds
+O=C(c1ccc(N2CCCC2)nc1)N1CCCC1Cn1cccn1,test_scaffolds
+O=C(Nc1ccc(Cl)cn1)c1cnc2sccn2c1=O,test_scaffolds
+COc1cccc(OCCOc2cc(N)ccc2C)c1,test_scaffolds
+Clc1cccc(N2CCN(Cc3ccoc3)CC2)c1,test_scaffolds
+CCC(NC(=O)c1cnc(Cc2ccccc2)s1)c1noc(C)n1,test_scaffolds
+c1ccc(-n2nc(-c3cccs3)c3c2CCNC3)nc1,test_scaffolds
+COc1ccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1,test_scaffolds
+CC(NC(=O)CCc1[nH]nc2c1CCCC2)c1cn2ccsc2n1,test_scaffolds
+COc1ccc2oc(C)c(C(=O)Nc3ccccc3C(C)=O)c2c1,test_scaffolds
+Nc1ccc(C(=O)NCc2nc(Cc3ccccc3Cl)n[nH]2)cc1,test_scaffolds
+O=C(c1cc2c(s1)CCC2)N(CCO)Cc1ccccc1,test_scaffolds
+O=C(CC1CCCC1)Nc1ccccc1C(=O)N1CCOCC1,test_scaffolds
+COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c2ccccc12,test_scaffolds
+COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccccc1C,test_scaffolds
+Cc1ccc(C(=O)OCc2ccccc2Br)cn1,test_scaffolds
+c1ccc(OCCOCCn2nc3ccccc3n2)cc1,test_scaffolds
+COC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
+Cc1ccc2ncc(CN3CCN(c4cccs4)CC3)n2c1,test_scaffolds
+COc1cccc(NC(=O)NCC2(O)CCc3ccccc3C2)c1,test_scaffolds
+CCC(Cc1ccccc1)N(C)C(=O)Cc1cc(C)[nH]n1,test_scaffolds
+OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1,test_scaffolds
+CC(C)(C)OC(=O)N1CCC(CNCC(=O)c2cccs2)C1,test_scaffolds
+COc1ccccc1OCCN(C)C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
+Cc1ccc(NC(=O)CN2CCOC(C(N)=O)C2)cc1Cl,test_scaffolds
+Cc1noc(C)c1CNC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
+COc1cc(CNC(=O)Nc2cn[nH]c2)ccc1OCC1CCCO1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccccc2C(=O)NC(C)C)c1C,test_scaffolds
+CN(C(=O)c1ccc(NC(=O)Cc2ccc[nH]2)cc1)C1CCCCC1,test_scaffolds
+NS(=O)(=O)c1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
+CCc1nc2nc(C)cc(Nc3ccccc3OC)n2n1,test_scaffolds
+O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
+CNC(=O)COc1ccc(-c2csc(C)n2)cc1F,test_scaffolds
+FC(F)(F)COCCOc1ccc2ncccc2c1,test_scaffolds
+CC(C)(C)C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
+Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1cccc(Cl)c1)CS2,test_scaffolds
+Cc1ncnc(C)c1C1NCCc2c1ccc1ccccc21,test_scaffolds
+Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1F,test_scaffolds
+COc1ccc(CC(=O)NC(C#N)c2cccc(C)c2)cc1,test_scaffolds
+CCOC(=O)c1ccc2cc(Br)ccc2n1,test_scaffolds
+CCC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
+Cc1cnc2c(S(=O)(=O)NC(C)(C)C)cccc2c1,test_scaffolds
+Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
+CC(CNC(=O)N1CCCC(c2nncn2C)C1)N1CCOCC1,test_scaffolds
+COc1ccccc1C(=O)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
+CC(c1nc(N)nc(N(C)C)n1)N(C)CCc1ccccc1,test_scaffolds
+Nc1c(NCc2ccccc2)ncnc1Nc1ccc2c(c1)OCCO2,test_scaffolds
+Cc1nc(CC(=O)NCc2nc(Cc3ccccc3)no2)cs1,test_scaffolds
+CC(C)c1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n(C)n1,test_scaffolds
+CC(C)CCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
+COc1cc2c(cc1OC)CN(C(=O)C1CC1c1ccco1)CC2,test_scaffolds
+Cc1cc(OC(=O)N2CCNCC2)cc(C)c1Cl,test_scaffolds
+COc1ccc(C2(CNC(=O)c3cn(C)nn3)CCCC2)cc1,test_scaffolds
+CCCc1nnc(NC(=O)c2ccc(C)c(Cl)c2)s1,test_scaffolds
+CCN(CC)C(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
+COc1ccc(C)cc1C(C)NC(=O)Cc1ccc(O)cc1,test_scaffolds
+CN(C)C(=O)N1CC2CCC(C1)N(Cc1cnc[nH]1)C2,test_scaffolds
+COc1cccc(CCNC(=O)Nc2c(C)cccc2C(C)C)c1O,test_scaffolds
+Nc1c(Cl)cnc2ccc(Br)cc12,test_scaffolds
+CC1(C)OCC2(CO1)CN(C(=O)CSc1c[nH]c3ccccc13)C2,test_scaffolds
+CCN1CC(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
+COc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
+COc1ccc(N)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
+CSc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
+CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1ccc[nH]1,test_scaffolds
+O=C1COc2cc(NC(=O)c3cc4c(s3)CCC4)c(Cl)cc2N1,test_scaffolds
+Cc1csc(C(=O)NCCC(O)c2cc3ccccc3o2)c1,test_scaffolds
+CC(C)Cc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
+COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1,test_scaffolds
+COc1ccc(NC(=O)NC2CCCCC2O)cc1OC,test_scaffolds
+COc1ccc(C(=O)NC(C)c2ccco2)cc1-c1ccccn1,test_scaffolds
+COc1ncccc1NC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
+CC(C)NC(=O)NC1CCN(S(=O)(=O)c2cccc(Cl)c2)C1,test_scaffolds
+CC(C)(Oc1cccc(Cl)c1)C(=O)NCC(=O)Nc1cccnc1,test_scaffolds
+CC(=O)Nc1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
+Cc1cc(C(=O)NCC2=CCCCC2)cc(S(N)(=O)=O)c1C,test_scaffolds
+O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC1,test_scaffolds
+COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1OC,test_scaffolds
+CCc1ccc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1,test_scaffolds
+COC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
+CNc1nc(-c2ccc(N(C)C)cc2)c(C#N)s1,test_scaffolds
+CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CC1CCCO1)C3,test_scaffolds
+CC(=O)Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,test_scaffolds
+CC1(NC(=O)c2ncn(-c3ccccc3)n2)CCOCC1,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
+Nc1nccnc1C(=O)Nc1cccc(OCC2CCCO2)c1,test_scaffolds
+O=C(NCCOc1cccc(Cl)c1)NC1CCCC1,test_scaffolds
+Cc1noc2ncn(CC(=O)NC(C)C)c(=O)c12,test_scaffolds
+Cc1ccc(OC(C)C(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,test_scaffolds
+CC(=O)NCc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
+COc1cccc(OC)c1OC(=O)c1ccccc1,test_scaffolds
+O=c1[nH]c(CNCC2CCCO2)nc2ccccc12,test_scaffolds
+CCCNC(=O)CNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
+CCOc1ccnc2c1c(=O)n(CC(=O)NC1CCCC1)c(=O)n2C,test_scaffolds
+CCn1nc(C)c(Cl)c1C(=O)N(C)Cc1ccco1,test_scaffolds
+Cc1cccc(C)c1CNC1(C(N)=O)CCCCC1,test_scaffolds
+O=C(Oc1cccc(-n2cccn2)c1)c1scnc1C1CC1,test_scaffolds
+CCCc1nnc(NC(=O)CCC(=O)N2CC(C)CC(C)C2)s1,test_scaffolds
+CCCSc1nc2c(c(C#N)c1C#N)CCCC2,test_scaffolds
+Cn1nc2n(c1=O)CCN(CC(=O)Nc1nccs1)C2,test_scaffolds
+COc1ccc(C)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
+CCOC(=O)c1noc(C(=O)Nc2nc(C)cs2)c1N,test_scaffolds
+Cc1nc(CCNC(=O)NC2CCCN(c3ncccn3)C2)cs1,test_scaffolds
+Cc1sc(CC(=O)N(C)C)nc1-c1ccc(C(C)(C)C)cc1,test_scaffolds
+O=C(NCCN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,test_scaffolds
+CC1CCCCC1NC(=O)NCc1cccc(CN2CCCC2=O)c1,test_scaffolds
+COc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,test_scaffolds
+Cc1nc(CNC(=O)NC2CCCCC2)cs1,test_scaffolds
+CCOC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
+CCn1ccnc(NCC2(c3ccncc3)CCCCC2)c1=O,test_scaffolds
+O=S(=O)(NCc1ccccc1)N1CCOCC1,test_scaffolds
+CCC(C)(C)NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
+Cc1occc1-c1nnc(SCc2cc(=O)n3ccsc3n2)o1,test_scaffolds
+COc1c(C)cnc(CSc2nnnn2C2CCCC2)c1C,test_scaffolds
+Cn1nc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21,test_scaffolds
+CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
+NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12,test_scaffolds
+COc1ccc(OC)c(CC(=O)NC2CCCC2)c1,test_scaffolds
+[H]N=c1n(CC=C)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+CCOc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1,test_scaffolds
+CC(Oc1ccccc1F)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
+O=C(NCCCNC(=O)c1cccnc1)c1ccc(F)cc1,test_scaffolds
+Cn1cnnc1CNc1ccccc1C#Cc1ccccc1,test_scaffolds
+COCCN(Cc1ccc(C)s1)C(=O)c1cnc2c(c1)CCCC2,test_scaffolds
+COc1ccc(CNC(=O)NCc2cc(C)c(O)c(C)c2)cc1,test_scaffolds
+COc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
+CCC(Nc1cccc(NC(C)=O)c1)c1ccco1,test_scaffolds
+Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1S(C)(=O)=O,test_scaffolds
+CCc1ccc(C(=O)NC(c2noc(C)n2)c2ccccc2OC)o1,test_scaffolds
+CCCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
+N#CCC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
+Fc1ccc(OCCCN2CC(n3cccn3)C2)cc1,test_scaffolds
+CC(C)(C)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
+Cc1ccc(C)c(OCCc2nnc(CCO)o2)c1,test_scaffolds
+Cc1cc(C(=O)CN)c2cc(Br)ccc2n1,test_scaffolds
+O=C(NCCc1ccc(O)cc1)Nc1cccc2cccnc12,test_scaffolds
+Cn1nc(C(=O)N2CCN(CC(O)C3CC3)CC2)ccc1=O,test_scaffolds
+COC(=O)CSc1nc2cccnc2n(Cc2ccccc2)c1=O,test_scaffolds
+CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
+CNC(=O)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,test_scaffolds
+O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(-c2nnco2)c1,test_scaffolds
+Cc1ccc(Sc2ncccc2C(=O)NCCO)cc1C,test_scaffolds
+CCn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,test_scaffolds
+COc1ccc(-c2csc(CCO)n2)cc1Cl,test_scaffolds
+CCOCCOc1ccc(Cl)cc1NC(=O)NC1CC1C,test_scaffolds
+CCCNc1c(F)cccc1C(=O)Nc1nncs1,test_scaffolds
+CN(Cc1cnn(C)c1)C(=O)c1cccc(-n2cccn2)n1,test_scaffolds
+O=C(Cc1cccc(CNC(=O)c2cc3ccoc3cn2)c1)NC1CC1,test_scaffolds
+CC(C)C(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
+COc1ccccc1C(=O)NC1COc2ccccc21,test_scaffolds
+COc1ccc(-c2nc(C(C)=O)sc2C)cc1C,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
+O=C(NCCCNC(=O)C1CCCC1)c1cccc(O)c1,test_scaffolds
+Cc1ccc(NC(=O)CCNC(=O)c2cccnc2NC(C)C)nc1,test_scaffolds
+N#Cc1cc(F)ccc1NC(=O)NCCOc1ccccc1,test_scaffolds
+Cc1cc(C(=O)CN2CCN(C(=O)CC(F)(F)F)CC2)c(C)[nH]1,test_scaffolds
+COc1ccc(OC)c(C2CCCN2C(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
+Cc1cccc(Nc2nc(-c3ccncc3)cs2)n1,test_scaffolds
+Cn1c(=O)c2sc3c(c2n(CC(N)=O)c1=O)CCCC3,test_scaffolds
+COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
+COc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cn1,test_scaffolds
+Cn1nnc2ccc(-c3noc(-c4cccc(F)c4)n3)cc21,test_scaffolds
+N#CCC(=O)c1ccc(Sc2ccccc2)nc1,test_scaffolds
+CCn1cc(S(=O)(=O)NCc2cccnc2)cn1,test_scaffolds
+N#CC1(COC(=O)c2ccn3cncc3c2)CCCCC1,test_scaffolds
+Cc1cc(F)ccc1S(=O)(=O)N1CCc2cc(N)ccc21,test_scaffolds
+O=C(NCc1csc2ccccc12)Nc1nncs1,test_scaffolds
+Cc1cc(NC(=O)COC(=O)c2ccsc2)n(C)n1,test_scaffolds
+Cc1noc(CS(=O)(=O)c2nnc(NCC(C)C)s2)n1,test_scaffolds
+CCc1n[nH]c(SC(C)C(=O)c2ccc(OC)c(OC)c2)n1,test_scaffolds
+COc1ccc(CC(=O)NC(C)c2cc(OC)c(OC)cc2C)cc1,test_scaffolds
+CC1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)CC1,test_scaffolds
+COC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N,test_scaffolds
+O=C(Cc1cc2ccccc2[nH]c1=O)N1CCc2cc(F)ccc2C1,test_scaffolds
+COc1ccnc(N2CCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)n1,test_scaffolds
+Cn1ccnc1Sc1ccc(NC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
+O=C1CCCCCN1CCNC(=O)N1CCc2sccc2C1,test_scaffolds
+CC(C)n1nccc1NC(=O)NCc1ccnc2ccccc12,test_scaffolds
+Cc1ccc(-n2nnnc2N2CCNC(=O)C2)cc1,test_scaffolds
+CS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
+O=C(CC1CSc2nccc(=O)n21)Nc1cccc(Cl)c1,test_scaffolds
+COCc1ccc(CNC(=O)c2nccc3ccccc23)cc1,test_scaffolds
+CN(CC(=O)N1CCOCC1)C(=O)Nc1ccccc1F,test_scaffolds
+Cc1cc(C(=O)N2CC(C(=O)N3CCCCCC3)C2)no1,test_scaffolds
+Cc1[nH]c2ccccc2c1-c1c(C)oc(N)c1C#N,test_scaffolds
+CCOC1CC(N(C)C(=O)c2cnc[nH]2)C1(CC)CC,test_scaffolds
+CSc1cccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
+O=C(NC1CC1)c1coc(COc2cccc(C(F)(F)F)c2)n1,test_scaffolds
+Cc1cc(C(=O)NCCCOC(C)C)c2cccc(C)c2n1,test_scaffolds
+COc1ccc(NC(=O)Cn2ccc3ccccc32)c(OC)c1,test_scaffolds
+CC(NC(=O)NCc1ccc(F)c(Cn2ccnc2)c1)C1CCCO1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1ccc(C)cc1,test_scaffolds
+CCCCCc1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
+COCc1ccccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
+Cc1cc(C)cc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
+O=S1(=O)N=C(C2CC=CC2)Nc2cc(Cl)c(Cl)cc21,test_scaffolds
+Brc1cc(Br)cc(C2OCCO2)c1,test_scaffolds
+Cc1cccc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)n1,test_scaffolds
+CC(C)n1cc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2F)cn1,test_scaffolds
+COc1ccc(C(=O)N2CCC(c3ccccc3OC)CC2)cc1,test_scaffolds
+CC(=O)c1cccc(NC(=O)NC2CCC(=O)N(C)C2)c1,test_scaffolds
+O=C(NCC1CCOC1)c1ccc2ncsc2c1,test_scaffolds
+COc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1,test_scaffolds
+CCOCc1ccccc1CNC(=O)N1CCCC1c1cc(C)no1,test_scaffolds
+COCc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
+N#CC(C(=O)CCC(=O)c1ccc(F)cc1F)c1ccccn1,test_scaffolds
+CC(Cc1c(Cl)cccc1Cl)NC(=O)COCC1CCCO1,test_scaffolds
+Cn1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)c1,test_scaffolds
+Cc1nn(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1C,test_scaffolds
+Cc1cc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)[nH]n1,test_scaffolds
+C#CCNC(=O)c1ccc(OCc2nccn2C)cc1,test_scaffolds
+CC(C)C(=O)N1CCc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
+CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cccs1,test_scaffolds
+CNC(=O)COC1COC2(CCN(c3cnccn3)CC2)C1,test_scaffolds
+Cc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1,test_scaffolds
+O=C(c1cn[nH]n1)N1CCCC1c1nc(-c2ccncc2)no1,test_scaffolds
+COc1cc(NC(=O)c2cnc(SC)nc2C)cc(OC)c1,test_scaffolds
+CC(C)CNC(=O)NCc1cccc2cccnc12,test_scaffolds
+CC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
+CC(C)(CCCNC(=O)c1cccc2[nH]ccc12)C1OCCO1,test_scaffolds
+Nc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1,test_scaffolds
+O=C(c1cccs1)C1CC1c1ccc2c(c1)OCCO2,test_scaffolds
+O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1cccc(F)c1,test_scaffolds
+O=C(Cc1cccc(F)c1)Nc1ccccc1Cn1cccn1,test_scaffolds
+Cc1noc(C)c1C(=O)NCc1ccc(-c2ccn[nH]2)cc1,test_scaffolds
+CNC(=O)Cc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
+CN1C(=O)NC(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O,test_scaffolds
+CC1COCC(C)N1CC(=O)N1CCc2ccccc2C1,test_scaffolds
+COC(=O)C1(C)CCc2c(ccc(OC)c2C)C1=O,test_scaffolds
+CCNS(=O)(=O)c1cc(C)cc2cccnc12,test_scaffolds
+COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
+c1ccn2c(SCc3nc(-c4ccsc4)no3)nnc2c1,test_scaffolds
+CCCc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
+O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCCC1,test_scaffolds
+COc1ccc(-c2cc(C(=O)N3CCOCC3)[nH]n2)cc1,test_scaffolds
+NS(=O)(=O)C1CCCN(C(=O)COc2ccc(F)cc2F)C1,test_scaffolds
+CC1CN(C(C(=O)Nc2cccc(N)c2)C(C)C)CC(C)O1,test_scaffolds
+CN(Cc1noc2c1CCCC2)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
+C=CCn1c(N)nnc1SCc1nc(CCC)no1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1F)O2,test_scaffolds
+CC1(C)CS(=O)(=O)N(CCc2ccccc2F)C1=O,test_scaffolds
+COc1cccc2c1C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
+Cc1ccc(-c2nc(NC(=O)Cc3ccc[nH]3)sc2C)s1,test_scaffolds
+COCc1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)no1,test_scaffolds
+CC(C(=O)N1CCCC1c1noc(C2CC2)n1)n1cccn1,test_scaffolds
+COc1cc(OC)c(NC(=O)NCC(O)c2ccccc2C)cc1F,test_scaffolds
+Cn1cc(NCc2cc(Br)c3c(c2)OCO3)cn1,test_scaffolds
+Cc1nonc1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
+COC(=O)c1ccc(-c2noc(CN3CC(C)OC(C)C3)n2)cc1,test_scaffolds
+Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1F)c(=O)n2C,test_scaffolds
+Cc1ccn2cc(C(=O)OC(C(=O)NC3CC3)c3ccccc3)nc2c1,test_scaffolds
+COc1cccc(OCc2nnc(SCc3cccnc3)n2N)c1,test_scaffolds
+O=S(=O)(N1CCOCC1)N1CCC1c1ccccc1,test_scaffolds
+CN(C(=O)c1ccc(-n2cccc2)cc1)C1Cc2ccccc2C1,test_scaffolds
+CCn1ncc(CN2CCc3nc4sccc4c(=O)n3CC2)c1C,test_scaffolds
+O=C(Nc1nnc2n1CCCS2)c1ccc(C(F)(F)F)cc1,test_scaffolds
+Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccccc2)CC1,test_scaffolds
+Cc1nn(C)c2ncc(S(=O)(=O)N(C)Cc3cccc(F)c3)cc12,test_scaffolds
+CN(C)c1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
+O=C(CCc1n[nH]c2c1CCCC2)N1CCN(c2ncccn2)CC1,test_scaffolds
+COC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1cccs1,test_scaffolds
+CCCCNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
+CCc1nc2sc3c(c2c2nnc(SCC(=O)OC)n12)CCC3,test_scaffolds
+COc1cccc2cc(-c3ccc(OC(C)=O)cc3)c(=O)oc12,test_scaffolds
+COc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
+COCC(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
+COC1CN(S(=O)(=O)c2ccc(C)cc2)C2COCC12,test_scaffolds
+COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC,test_scaffolds
+Cc1ccc(C)c2sc(N(C)CC(=O)Nc3cccnc3)nc12,test_scaffolds
+C=C(C)CN(CC)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
+Cc1ccc(C(=O)N2CCC3CC(c4nccs4)OC3C2)cn1,test_scaffolds
+CCOc1ccccc1C(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
+CCc1nnc(CN2CCc3cnc(C)nc3C2)o1,test_scaffolds
+COc1ccccc1C(=O)Nc1n[nH]c(-c2ccncc2)n1,test_scaffolds
+COc1c(F)cc(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
+Cc1cnn(CC2CCCN2C(=O)c2cn(CC#N)c3ccccc23)c1,test_scaffolds
+FC(F)(F)c1nn(Cc2nnnn2-c2ccccc2)c2ccncc12,test_scaffolds
+Cc1cccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
+CCCCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+CCCCC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
+Cc1cc(Br)ccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
+O=C(Nc1cccc(Oc2ccncc2)c1)C1CC=CC1,test_scaffolds
+CC1CCC(NC(=O)Nc2ccc(CC(N)=O)cc2)CC1,test_scaffolds
+Nc1ccc(F)c2ccnc(C(=O)Nc3cccnc3)c12,test_scaffolds
+CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccc[nH]1,test_scaffolds
+Cc1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)on1,test_scaffolds
+Cn1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1,test_scaffolds
+COC(=O)NCC(=O)OCc1ccc(Cl)c2cccnc12,test_scaffolds
+CCCC1CN(C(=O)c2cc(C(C)=O)cs2)CCO1,test_scaffolds
+NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
+Cc1cc(F)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
+CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,test_scaffolds
+CC(C(=O)N1CCCCCC1)n1ccc(C(F)(F)F)n1,test_scaffolds
+CC1CC(C)CN(C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)C1,test_scaffolds
+O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC1,test_scaffolds
+Cc1cccc(CS(=O)(=O)Nc2ncccn2)c1,test_scaffolds
+N#CCCN(CCC#N)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
+CCOc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
+COc1ccc(OC(C)C)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+COCCN(C)C(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
+Cc1occc1C(=O)N(C)Cc1ccc2c(c1)OCO2,test_scaffolds
+CC(C)(C)OC(=O)Cc1cc2c(Br)ccnc2[nH]1,test_scaffolds
+O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2cnnn2)cc1,test_scaffolds
+O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1O,test_scaffolds
+Cc1nn(C)cc1-c1ccnc(N2CCCC2c2nonc2C)n1,test_scaffolds
+COc1ccc(NC(=O)N(CCO)C2CC2)cc1OC(F)F,test_scaffolds
+CCC(OC)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
+FC(F)(F)c1ncccc1N1CCN(Cc2ccccc2)CC1,test_scaffolds
+Cc1cc(-c2csc(NC(=O)C(C)NC(=O)C3CCC3)n2)c(C)o1,test_scaffolds
+N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
+CCC1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1,test_scaffolds
+Cc1cc(NCc2ccnn2C)ccc1C(F)(F)F,test_scaffolds
+Cc1cnc(C(=O)Nc2ccc(-n3cnnn3)cc2)cn1,test_scaffolds
+Cc1nccc(CNC(C)c2ccc3c(c2)CCC3)n1,test_scaffolds
+Cc1cc(N2CCOCC2)nc(SCC(=O)NCC(C)O)n1,test_scaffolds
+CC(O)CNc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
+COC(=O)C1CCN(C(=O)c2occc2C)CC1,test_scaffolds
+c1ccc(-n2ncc3c(Oc4cccc5cccnc45)ncnc32)cc1,test_scaffolds
+Cn1cccc1C(=O)NCc1cc2ccccc2o1,test_scaffolds
+Cc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccccc1,test_scaffolds
+CCc1noc(CC)c1Cc1nc(-c2cnccn2)no1,test_scaffolds
+Cc1ccc(OCC(=O)Nc2nn3c(C)nnc3s2)cc1C,test_scaffolds
+COc1ccc(NC(=O)CCn2cccn2)c2cccnc12,test_scaffolds
+CNC(=O)c1ccc(NC(=O)N2CCCC(c3nc(C)no3)C2)cc1,test_scaffolds
+COc1ccc(C2CCCN2C(=O)CCn2cncn2)cc1OC,test_scaffolds
+OC1COCCN(Cc2ccccc2C(F)(F)F)C1,test_scaffolds
+CCn1cnnc1C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1,test_scaffolds
+Nc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1,test_scaffolds
+CCCc1noc(CCCC(=O)N2CCN(C(=O)CO)CC2)n1,test_scaffolds
+Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3ccn(C)n3)c12,test_scaffolds
+O=C(CNC(=O)c1cnc2cc[nH]c2c1)NCc1ccccc1,test_scaffolds
+Cn1cc(CCC(=O)NCC2CCCO2)c(-c2ccc(F)cc2)n1,test_scaffolds
+CCNC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
+CCOC(=O)CN(C1CC1)S(=O)(=O)N1CCOCC1,test_scaffolds
+CCn1cc(C(=O)NC2CCCC2)c(=O)c2ccc(C)nc21,test_scaffolds
+N#Cc1cccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
+Cc1cc(Cn2ccnc2-c2ccc3ccccc3n2)on1,test_scaffolds
+CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CC,test_scaffolds
+O=C(c1cnc(C2CC2)s1)N1CCCC1Cn1cccn1,test_scaffolds
+O=C(c1ccc(OCc2ccccc2)cc1)N1CCOCC1,test_scaffolds
+CCOc1ccc(-c2noc(-c3ccco3)n2)cc1OC,test_scaffolds
+COC(=O)C(C)Oc1cccn2c(=O)cc(C)nc12,test_scaffolds
+N#Cc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)nc1,test_scaffolds
+CC(C)(C)NC(=O)c1cccc(NC(=O)NCCC2CCCO2)c1,test_scaffolds
+CC(CNc1nccc(N2CCC(O)CC2)n1)Oc1cccnc1,test_scaffolds
+Cc1c(NC(=O)Nc2cn[nH]c2)cccc1OC(F)F,test_scaffolds
+Cc1ccc2[nH]nc(C(=O)NCc3ccccc3-n3ccnc3)c2c1,test_scaffolds
+Cn1cc(CC(=O)N2CCN(CC3CC3)c3ccccc32)cn1,test_scaffolds
+O=C(Nc1cc[nH]n1)C1CCN(C(=O)OCc2ccccc2)CC1,test_scaffolds
+CC(C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
+Cn1ccc(C(=O)NCC2Cc3ccccc3O2)cc1=O,test_scaffolds
+CCCCn1nnnc1CNc1ccc(Cl)cn1,test_scaffolds
+CCN(C(=O)CS(=O)(=O)c1ccccn1)c1ccccc1,test_scaffolds
+O=C(c1ccno1)N1CCC2(CC1)C(=O)Nc1ccccc12,test_scaffolds
+COc1ccc(OC)c(CN(C(=O)Nc2ccccn2)C2CC2)c1,test_scaffolds
+O=C(Cc1cccc(F)c1)N1CCC2C1CCN2c1nncs1,test_scaffolds
+Cc1cc(C(C)(O)CNC(=O)c2cc(C)n(C3CC3)c2C)c(C)o1,test_scaffolds
+CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(CC)nc21,test_scaffolds
+O=C(CCn1ccc2ccccc21)N1CCN(c2ccccc2)CC1,test_scaffolds
+CC(C)N(Cc1ccccc1)C(=O)C(N)c1ccccc1,test_scaffolds
+Cc1nnc(COC(=O)c2ccc(Br)cn2)n1C1CC1,test_scaffolds
+CC1(C)CN(C(=O)c2cn(CC(N)=O)nn2)c2ccccc2S1,test_scaffolds
+COc1ccc(OC)c(-c2nc(NC(C)=O)sc2C)c1,test_scaffolds
+CCCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
+CN(C)S(=O)(=O)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
+Cc1csc2nc(COc3ccc(C#N)cc3Cl)cc(=O)n12,test_scaffolds
+Cc1csc(C2CCN(C(=O)C(C(C)C)N3CCCC3=O)CC2)n1,test_scaffolds
+CC(C)(C)OC(=O)n1ccc2cc(Br)cnc21,test_scaffolds
+CC(C)CNC(=O)c1cccc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
+Nc1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1,test_scaffolds
+Cc1ccc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1,test_scaffolds
+CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,test_scaffolds
+COC(=O)C1CCCC1NC(=O)Cc1c(F)cccc1F,test_scaffolds
+OC1=Nc2c(ncn2-c2cc(F)cc(F)c2)C(c2cccnc2)C1,test_scaffolds
+Cn1cc(-c2ccccc2C(N)=O)c(=O)c2ccccc21,test_scaffolds
+Cc1ccccc1Cn1nc(C)c2cnn(C(C)(C)C)c2c1=O,test_scaffolds
+OC(Cc1ccccc1)C1NCCc2ccc(Cl)cc21,test_scaffolds
+Cc1cc(C)c(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c(C)c1,test_scaffolds
+N#CCCN(CCC#N)C(=O)CN1CCOC(c2nccs2)C1,test_scaffolds
+O=C(CCc1ccsc1)N1CCC(n2cc(CO)nn2)CC1,test_scaffolds
+O=C(c1ccc2[nH]cnc2c1)N1CCCC1C1CCCCC1,test_scaffolds
+CCn1c(C)cc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1C,test_scaffolds
+Cc1csc(C2CCCCN2C(=O)CCCc2nc(C)no2)n1,test_scaffolds
+NC(=O)CSc1ccccc1C(=O)NCc1ccoc1,test_scaffolds
+Cc1ccc(F)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
+CCc1noc(CN(C)C(=O)Nc2cc(C)cc3cccnc23)n1,test_scaffolds
+CN(C)C(=O)CN(C)C(=O)c1cccc2ncccc12,test_scaffolds
+COCCOc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
+CC(C)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
+COc1ccccc1S(=O)(=O)Nc1cccc(-n2nccc2C)c1,test_scaffolds
+CC(C)N(C(=O)Cn1cnc2ccsc2c1=O)C1CCCCC1,test_scaffolds
+Cn1nc(C2CC2)cc1C(=O)NCc1nc(-c2ccccc2)no1,test_scaffolds
+O=C(Nc1ccc(Cl)cc1)NC1CCC(O)CC1,test_scaffolds
+Cc1cc(NC(=O)N2CC(C)CCC2C)nn1C,test_scaffolds
+CCc1csc(CNC(=O)CCc2nc3ccc(F)cc3[nH]2)n1,test_scaffolds
+CC(O)CNC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
+Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCC2)cc1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)c(C(F)(F)F)c1,test_scaffolds
+CCn1nnc2cc(C(=O)Nc3ccc4nc(C)sc4c3)ccc21,test_scaffolds
+[H]N=c1n(C)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1F,test_scaffolds
+O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,test_scaffolds
+CC(Cc1ccccc1Br)NC(=O)C1CCOC1,test_scaffolds
+Cc1csc(SCC(=O)N2CCCCC2)n1,test_scaffolds
+O=C(NC1CCCCC1)c1ccc(N2CCOCC2)nc1,test_scaffolds
+O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cccnc1,test_scaffolds
+CN(CC1CC1)S(=O)(=O)c1ccc(C(N)=O)cc1,test_scaffolds
+Cc1[nH]c(=NS(=O)(=O)c2cnn(-c3ccccn3)c2)sc1C,test_scaffolds
+O=C(CN1C=NS(=O)(=O)c2ccccc21)NCc1ccco1,test_scaffolds
+Cc1cnccc1CN(C)C(=O)c1ccnc(N)c1,test_scaffolds
+CCN1CC2(CCC1=O)CCN(C(=O)c1cc(Cl)cn1C)CC2,test_scaffolds
+CC(NC(=O)CSc1nc(-c2ccccc2)n[nH]1)c1cccs1,test_scaffolds
+CSc1cccc(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
+O=S1(=O)N=C(CN2CCOc3cc(F)ccc32)Nc2ccccc21,test_scaffolds
+CCC(=O)c1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
+COC(=O)c1nn(C)c(C)c1NC(=O)CCn1ncc2ccccc21,test_scaffolds
+N#Cc1cc(F)c(NCCc2cccnc2)c(F)c1,test_scaffolds
+CC(CNS(=O)(=O)C1CCOCC1)c1nc2ccccc2s1,test_scaffolds
+CCCNC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
+CCc1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
+CNS(=O)(=O)c1ccc(C(=O)Oc2ccccc2OC)cc1,test_scaffolds
+CCN(CC(C)C#N)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
+Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cc2cccs2)n1,test_scaffolds
+COC(=O)c1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
+COCCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
+COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cn1,test_scaffolds
+CCc1nc2cc(NC(=O)CCOCC(F)(F)F)ccc2o1,test_scaffolds
+Cc1ccc(C(=O)CCC(=O)OCC2CCC(=O)N2)cc1,test_scaffolds
+COCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
+CN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1,test_scaffolds
+CN(C(=O)C1CCOC1)c1cccc2ncccc12,test_scaffolds
+CN(CC(N)=O)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
+Cn1cc(S(=O)(=O)NC(C#N)C2CCCCC2)cn1,test_scaffolds
+COCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1,test_scaffolds
+CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1cccc(C(=O)NC)c1C,test_scaffolds
+Cc1cccnc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
+COc1ccc(CC(=O)NCc2cc(Cl)cc3c2OCOC3)cc1,test_scaffolds
+CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc3c(c2)CCC3)c1,test_scaffolds
+COc1ccc2oc(C(=O)Nc3nc[nH]n3)c(C)c2c1,test_scaffolds
+CC1CCN(C(=O)C2CCOc3ccccc32)C(C)C1,test_scaffolds
+O=C(Nc1ccc(F)c(F)c1)c1cnc2sccn2c1=O,test_scaffolds
+Nc1ccccc1OCCc1ncc2c(n1)CCCC2,test_scaffolds
+NC(=O)c1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
+O=C(NCc1ccccc1OC1CCC1)c1ccc2nncn2c1,test_scaffolds
+O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
+Cc1sc2ncnc(NCc3ccncc3)c2c1C,test_scaffolds
+COc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1,test_scaffolds
+Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NC(CO)c1ccccc1,test_scaffolds
+CCOc1cc(CNc2cc(C)no2)ccc1OC,test_scaffolds
+c1cnn(-c2ccc(NCc3nc(C4CC4)no3)cc2)n1,test_scaffolds
+CC(=O)Nc1cc(C(=O)OCc2ncc(C)o2)cc(C(F)(F)F)c1,test_scaffolds
+c1cc(-c2cncnc2)cc(-c2ccn(CCCN3CCOCC3)n2)c1,test_scaffolds
+CCC(CC)CS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
+CCCNC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
+CNC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
+CCc1ccccc1NC(=O)C1CC(=O)N(c2cccc(OC)c2)C1,test_scaffolds
+CNc1cc(CCNC(=O)c2ocnc2C)nc(-c2ccncc2)n1,test_scaffolds
+Cn1ncc(Br)c1C(=O)N1CCCCCC1,test_scaffolds
+O=C1NCC(C(=O)N2CCN(Cc3ccccn3)CC2)N1,test_scaffolds
+Cc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
+Cc1ccc(OCc2nc3n(n2)CCCCC3)cc1,test_scaffolds
+COc1ccc(Cn2nnnc2-c2cccc(N)c2)cc1,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)cc1F,test_scaffolds
+CCn1cc(C2CCN(c3cc(OC)nc(COC)n3)CC2)cn1,test_scaffolds
+c1cc(-c2noc(Cn3nnc(-c4ccsc4)n3)n2)cs1,test_scaffolds
+O=C(Cn1cnc2sccc2c1=O)N1CCOC2CCCCC21,test_scaffolds
+Cc1nc(C)c(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
+COc1ccc(OCC(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
+CCC(NC(=O)Cc1ccc[nH]1)c1nc(C(F)(F)F)cs1,test_scaffolds
+CC(C)CNC(=O)N1CCCC(C(=O)NCc2cccc(C#N)c2)C1,test_scaffolds
+CCOC(=O)C1=C(CN(C)Cc2cccc(F)c2)NC(=O)NC1,test_scaffolds
+Cn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
+CC(=O)Nc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C,test_scaffolds
+CC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1C,test_scaffolds
+CCN(CC1CCCO1)C(=O)Nc1cccnc1OC,test_scaffolds
+O=S(=O)(N1CCCC1c1ccco1)N1CCCOC2CCCC21,test_scaffolds
+O=C(Cc1cccc(F)c1F)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
+CC(C)(CNC(=O)Cc1csc(-c2ccco2)n1)N1CCOCC1,test_scaffolds
+COc1cc(C#N)ccc1OCCSc1ncnc2nc[nH]c12,test_scaffolds
+CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2ccc(F)cc2)o1,test_scaffolds
+COc1nc(C)cc(C)c1CNS(=O)(=O)NCc1ccccc1,test_scaffolds
+CCOc1ccc(OCCNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
+O=C(NCC(O)c1ccccc1)C1(c2ccc(F)cc2)CC1,test_scaffolds
+O=c1cc(CSc2nc(-c3cccs3)n[nH]2)nc2sccn12,test_scaffolds
+CCN(Cc1ccccc1)C(=O)CNC(=O)c1n[nH]c2c1CCC2,test_scaffolds
+Cc1cc(C)cc(C(=O)NCC(=O)NC(C)c2ccncc2)c1,test_scaffolds
+CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1CCN(C)CC1,test_scaffolds
+Cc1ccc(CCc2nc3ncc(C)cc3[nH]2)cc1,test_scaffolds
+CC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2oc(C)cc2n1,test_scaffolds
+CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C#N)C1,test_scaffolds
+CCC1(CC)COC2(OC1)C(=O)Nc1ccc(F)cc12,test_scaffolds
+CC1CCCC(C)N1C(=O)NCc1ccccc1CN1CCOCC1,test_scaffolds
+O=C(NCc1cccs1)c1cc(Cl)ccn1,test_scaffolds
+CNC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
+Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1S(C)(=O)=O,test_scaffolds
+CCOC(=O)C1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
+COc1cccc2cc(-c3nc(Cc4noc(C)n4)no3)oc12,test_scaffolds
+Cc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
+CCOc1cc(NCc2ccc(CO)o2)ccc1C,test_scaffolds
+Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)cc1,test_scaffolds
+COc1ccc(C(=O)NCC2(c3ccccc3OC)CCCC2)nn1,test_scaffolds
+CCOc1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1,test_scaffolds
+CC(C)(C)c1cc(NC(=O)COc2ccc3ccc(=O)oc3c2)on1,test_scaffolds
+COc1ccc(-c2csc(NC(C)=O)n2)cc1C,test_scaffolds
+CC1(C)C(=O)NCCN1Cc1ncccc1C(F)(F)F,test_scaffolds
+CC(Cc1ccccc1F)NC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
+CC(C)c1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
+C#CCN1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
+COc1ccc(C(=O)Oc2ccccc2OC)cc1,test_scaffolds
+CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,test_scaffolds
+CCOc1ccccc1OC(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
+Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1n[nH]c(C(C)C)n1,test_scaffolds
+O=C(Nc1cccc(OCC(=O)N2CCc3cnccc32)c1)C1CC1,test_scaffolds
+O=C(CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1)NC1CC1,test_scaffolds
+Cc1cc(SCCC(N)=O)nc2c(C)cccc12,test_scaffolds
+COC(=O)c1sc(NC(=O)CCc2c(C)noc2C)cc1C,test_scaffolds
+CC(C)c1cc(-c2nc(-c3cn4ccccc4n3)no2)no1,test_scaffolds
+N#Cc1cnn(-c2cccc(C(=O)N3CCCC3C3CCCC3)c2)c1N,test_scaffolds
+Cc1ccccc1C(=O)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
+COC(=O)CN(Cc1cccc2c1OCO2)C1CCCC1,test_scaffolds
+CC(=O)NC1CN(Cc2nc(C)cc(C)n2)CC1c1ccc(C)cc1,test_scaffolds
+Oc1ccc(Br)cc1NCc1ccco1,test_scaffolds
+Cc1ccc(NCCNC(=O)c2ccccc2C(F)(F)F)nn1,test_scaffolds
+COc1ccc2oc(-c3noc(C(=O)NC4CC4)n3)c(C)c2c1,test_scaffolds
+CC(C)(C)c1ccc(C(=O)NCC(=O)NCCc2ccccn2)cc1,test_scaffolds
+CCCC1CN(C(=O)CCCOc2cccc(F)c2)CCO1,test_scaffolds
+O=C(Nc1nc2ccccc2[nH]1)c1c(F)cccc1F,test_scaffolds
+Cc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
+CCn1c(SCC(=O)NC2CCC(C)CC2)nnc1-c1ccco1,test_scaffolds
+CCc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
+Cc1cc(C)c(C)c(C(=O)CNC(=O)C2CCCO2)c1C,test_scaffolds
+O=C(NCC1CC1)c1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
+CC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)n1cccn1,test_scaffolds
+O=C(c1cnc(-c2ccccc2)nc1)N1CCOCC1C1CC1,test_scaffolds
+CC(Sc1nncn1C)C(=O)Oc1cccc(-n2cccn2)c1,test_scaffolds
+CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
+O=c1cnc2ccccc2n1Cc1nc(-c2ccccc2)no1,test_scaffolds
+COCCN1C(=O)CC2C1CCN2C(=O)c1ccco1,test_scaffolds
+COC(=O)CCC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
+Cc1nnc(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)o1,test_scaffolds
+CC(C)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
+COc1ncccc1CNC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
+Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccncc1,test_scaffolds
+CCOC(C)C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
+CCOC(=O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
+COc1ccc(-c2nc(CN3CCOCC3)sc2C)cc1,test_scaffolds
+CCc1cc(Nc2cc(OC)c(OC)c(OC)c2)n2ncnc2n1,test_scaffolds
+CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)O)C2)c1,test_scaffolds
+CC(NC(=O)c1cc(S(N)(=O)=O)cn1C)c1cc2ccccc2o1,test_scaffolds
+Cc1cccc(OCCNC(=O)CCc2cccnc2)c1,test_scaffolds
+O=C(c1ccc[nH]1)N1CCC2(CCCN(c3ncccn3)C2)C1,test_scaffolds
+CCC1CN(C(=O)NC(C2CC2)C2CC2)CCO1,test_scaffolds
+COCc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
+COC(=O)NCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
+CCC(C)NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
+COC(=O)CNC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
+CC1(C)C2CC=C(COC(=O)CCn3ccccc3=O)C1C2,test_scaffolds
+O=C(COC(c1ccccc1)c1ccccc1)N1CCOCC1,test_scaffolds
+C#CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
+CCc1cc(=O)n2nc(N(C)C(C)C3(C)CC3)sc2n1,test_scaffolds
+O=C(NCc1nnc2n1CCC2)N1CCC1c1ccc(Cl)cc1,test_scaffolds
+CSc1nc(C(C)C)nc(C)c1C(=O)N(C)c1ccccc1,test_scaffolds
+CN(CCCC#N)CC(c1cccs1)N1CCOCC1,test_scaffolds
+O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)c1ccco1,test_scaffolds
+CCOCc1ccc(CNC(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
+NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)CC(C1CC1)C1CC1,test_scaffolds
+Cc1cc(NC(=O)Cn2nc(C#N)c3cc(Cl)ccc32)n(C)n1,test_scaffolds
+C=C(C)COc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+CCCS(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
+Cc1cc(C)cc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1,test_scaffolds
+O=C(CCc1ccc(F)c(F)c1)Nc1cn[nH]c1,test_scaffolds
+CC1(C)CCCC2(C)C1C(O)C=C1COC(O)C12O,test_scaffolds
+CCc1nnc(NC(=O)c2ccc(Br)cc2F)s1,test_scaffolds
+CN(Cc1ccc(C(N)=O)cc1)C(c1ccc(F)cc1)c1cccnc1,test_scaffolds
+N#Cc1cc(F)cc(C2NCCc3cc4c(cc32)OCC4)c1,test_scaffolds
+O=C(Cn1c(-c2cccs2)cc2cccnc21)NCc1cccnc1,test_scaffolds
+COc1cccc(OCC(=O)Nc2nnc(SC)s2)c1,test_scaffolds
+Cc1ccc(Nc2ccc(NCCNC(=O)c3ccco3)nn2)nc1,test_scaffolds
+Cc1ccccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
+NC(=O)Cc1ccccc1NC(=O)c1cc(-c2ccccc2F)on1,test_scaffolds
+CC(NC(=O)CCNC(=O)c1ccccc1F)c1ncn[nH]1,test_scaffolds
+COCCN(CC(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+CN1C(=O)C2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21,test_scaffolds
+CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1,test_scaffolds
+CC1CC1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1,test_scaffolds
+CC(=O)Nc1ccc(C)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
+CC1CN(CCCNC(=O)c2ccc(O)c(Cl)c2)CC(C)O1,test_scaffolds
+O=C(COc1ccccc1Cl)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
+Cc1cccc(C(=O)NCCCN2CCOCC2)c1O,test_scaffolds
+CC(=O)Nc1cccc(-n2cnnc2SCCc2ccccc2)c1,test_scaffolds
+Cc1cccc(C)c1NC(=O)C1(C#N)CCCCC1,test_scaffolds
+CNC(=O)NCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
+COCCN(Cc1ccoc1)C(=O)c1ccc(C)c(C)c1,test_scaffolds
+CCC1CCC(N(C(=O)c2cnn(C)c2C(F)F)C2CC2)CC1,test_scaffolds
+COc1ccccc1CCNC(=O)c1cc2n(n1)CCCO2,test_scaffolds
+O=C(Oc1ccc(-c2ccnc3ncnn23)cc1)c1ccccc1,test_scaffolds
+COc1ccc(-c2ocnc2C(=O)NCc2cccc(C)c2)cc1,test_scaffolds
+Cc1cc(CN(C)C(=O)NCCc2ccc3c(c2)OCO3)no1,test_scaffolds
+CC(C)(CNC(=O)c1csc(-c2ccco2)n1)NS(C)(=O)=O,test_scaffolds
+O=C(CC1CCCN1C(=O)c1cscn1)c1ccccc1,test_scaffolds
+Cc1cc(C(=O)N2CCC(Cn3cc(CO)nn3)CC2)sc1C,test_scaffolds
+COC1CCCC(OC(=O)Cc2ccccc2F)C1,test_scaffolds
+O=C(NCc1ncc(-c2ccccc2)o1)c1ccc(-n2cncn2)nc1,test_scaffolds
+Cn1cccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
+CN(C)c1ccc(C(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1,test_scaffolds
+COc1cc(C)c(NC(=O)C2Cc3ccccc3O2)cc1OC,test_scaffolds
+CCC(C(=O)NCC(O)c1ccoc1)c1ccccc1,test_scaffolds
+CC1CN(C(=O)c2cccc3ccccc23)CC(C)O1,test_scaffolds
+CCCc1cc(C(=O)Nc2ncc(C)s2)[nH]n1,test_scaffolds
+Cc1ccc(Cn2nnnc2-c2cccc(N)c2)cc1,test_scaffolds
+CCN(CC(C)C#N)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
+NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
+CC1CCc2ccccc2N1C(=O)c1cccc(O)c1,test_scaffolds
+CC(C)(C)c1ncc2c(n1)CN(c1cncc(C(N)=O)n1)C2,test_scaffolds
+COc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3,test_scaffolds
+Cc1ccc(C(O)C(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
+CC(c1cccc(Cl)c1)N(C)C(=O)c1ccc[nH]1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(F)c2)c1C,test_scaffolds
+O=C1CCCc2cc(NC(=O)N3CCc4ccccc4CC3)ccc2N1,test_scaffolds
+Cc1nc2ncnn2c(Nc2ccc(F)cc2)c1C,test_scaffolds
+COc1ccc(-c2nc(NC(=O)c3ccccc3C)n[nH]2)cc1,test_scaffolds
+Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2F)no1,test_scaffolds
+Cc1nn(C(C)C)c2cnn(CC(=O)NCC(=O)N3CCCCC3)c12,test_scaffolds
+CN(CC(=O)NC(C)(C)C)c1cc(=O)n2ccccc2n1,test_scaffolds
+Cc1csc(CN(C)C(=O)NCCNC(=O)CC2CCCC2)n1,test_scaffolds
+Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC2CC3CC(C2)CC1C3,test_scaffolds
+Cc1c(C(=O)OC2CCCC(C)C2)sc2ncn(C)c(=O)c12,test_scaffolds
+Cc1noc(C)c1CC(=O)N1CCCC1c1c(C)nn(C)c1C,test_scaffolds
+COc1cccc(CC(=O)Nc2ccc3[nH]c(C)nc3c2)c1,test_scaffolds
+COc1cccc(OC)c1OCCC(C#N)c1c(C)noc1C,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)NCCCN1CCOCC1,test_scaffolds
+Cc1noc2nc(C(C)C)cc(C(=O)Nc3nnc(C(C)C)s3)c12,test_scaffolds
+CC(C)c1nc2ccc(N)cn2c1CN1CCOCC1,test_scaffolds
+COc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c(OC)c1,test_scaffolds
+COC(=O)C1=C(C)C(C(=O)Nc2nc3ccc(F)cc3s2)=NC1C,test_scaffolds
+COc1ccc(OC)c(-c2csc(C(C)CCO)n2)c1,test_scaffolds
+CC(C)CC(C)OCCC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)c1C,test_scaffolds
+CC(C)C(OC(=O)c1cc[nH]n1)C(=O)N1CCCC1,test_scaffolds
+CS(=O)(=O)N1CCCc2cc(C(=O)NCC3CCOC3)ccc21,test_scaffolds
+CC(C)Sc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
+Nc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1,test_scaffolds
+COCCCNc1c(-c2ccc(C)cc2)c(=O)c1=O,test_scaffolds
+CCn1nc(CC(C)C)cc1-c1nc(C(C)C)no1,test_scaffolds
+COc1cc(CNC(=O)c2cccn2C)cc(OC)c1OC,test_scaffolds
+COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
+COc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
+CC(Nc1ccc2nnnn2n1)C(=O)NCc1ccccc1,test_scaffolds
+CN(C(=O)CSc1nnc[nH]1)C1CCCc2ccccc21,test_scaffolds
+O=C(NCCc1ccc(O)cc1)Nc1ccc(F)cc1F,test_scaffolds
+Cc1nn(C)cc1C(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
+Cc1ccc(Oc2ncnc(NCCN3CCOCC3)c2N)cc1C,test_scaffolds
+COc1ccc(C(=O)NCc2cc(C)oc2C)cc1OC(F)F,test_scaffolds
+CC(C)(CNC(=O)CCc1nc2ncccc2[nH]1)c1ccncc1,test_scaffolds
+NC(=O)NCc1ccc(C(=O)Oc2cc(F)ccc2F)cc1,test_scaffolds
+CC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
+NC(=O)COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
+COc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1OC,test_scaffolds
+Cc1ccccc1CN(C)C(=O)Cc1c(F)cccc1F,test_scaffolds
+CCOC(C)c1noc(CSc2nnc(C(F)(F)F)n2N)n1,test_scaffolds
+CCC(=O)c1ccc(OCC(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
+O=C(NC1CCCCNC1=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
+Cc1ccccc1CC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test_scaffolds
+CCC(C)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
+Cc1nc(COc2cccc3ccccc23)nc(C)c1N,test_scaffolds
+COC(=O)C1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
+O=C(OCc1nc2ccccc2o1)C1COc2ccccc2O1,test_scaffolds
+CC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
+Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1N1CCCC1=O,test_scaffolds
+CCc1noc(C)c1C(=O)OCC(=O)N1CCCc2ccccc21,test_scaffolds
+COc1ccc(F)c(NC(=O)c2c(C)nc(C(C)C)nc2SC)c1,test_scaffolds
+Cc1cc(N)ccc1NC(=O)CCCN(C)c1ccccc1,test_scaffolds
+COc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1Cl,test_scaffolds
+COCCOc1ccc(NC(=O)N(C)Cc2cnc(C)s2)cn1,test_scaffolds
+CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1,test_scaffolds
+Cc1ccoc1C(=O)N1CCOC(Cc2ccccc2Cl)C1,test_scaffolds
+NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21,test_scaffolds
+O=C(CN1CCN(C(=O)C2CCCCC2)CC1)N1CCCCC1,test_scaffolds
+COc1cccc(C(=O)NCC(O)CN2CCOCC2)c1F,test_scaffolds
+Cc1cc(Cl)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
+Nc1ccc2nc(-c3ccc(Br)cn3)[nH]c2c1,test_scaffolds
+CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
+CCCC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
+COc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
+Cc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1,test_scaffolds
+CC1CC(C)CN(C(=O)c2c(Br)cnn2C)C1,test_scaffolds
+Cc1c(N)cccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
+Cc1cc(C)cc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
+CC1CCC(C(C)C)C(OC(=O)C(C)n2cc(CO)nn2)C1,test_scaffolds
+Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(F)cc1)CS2,test_scaffolds
+CCOc1cc(C)c(C(O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
+Cc1cc(Cl)ccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
+CSc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1,test_scaffolds
+O=C(NCCCSc1ccccc1)NC1CC1,test_scaffolds
+O=C(c1ccoc1)N1CC2CC1CC2NS(=O)(=O)c1ccccc1,test_scaffolds
+Cc1nn(CC(=O)N2CCCCCC2)c(C)c1N,test_scaffolds
+Fc1ccc(-c2cnncc2Br)cc1,test_scaffolds
+NC(=O)CC1CCCN(C(=O)NC2CCN(CC(F)(F)F)C2)C1,test_scaffolds
+COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,test_scaffolds
+Cc1cc(NC(=O)CSc2ccccc2Br)no1,test_scaffolds
+NC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
+CN(C)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(F)c1,test_scaffolds
+Cc1ccc(CNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,test_scaffolds
+Cc1ccc2cnn(CCC(=O)Nc3cc(C)on3)c2c1,test_scaffolds
+Cc1sc2nnc(C(N)c3ccc(Cl)cc3)n2c1C,test_scaffolds
+CC(NC(=O)CNc1cc(Cl)ccc1C(N)=O)c1ccco1,test_scaffolds
+O=C(Nc1cccnc1N1CCCCC1)c1ccc[nH]1,test_scaffolds
+COCc1ccc(C(=O)Nc2cccc(OCc3cccnc3)c2)o1,test_scaffolds
+CC1CCN(C(=O)c2cc(N)n(-c3ccccc3F)n2)CC1,test_scaffolds
+CCc1nn(CC(=O)N2CCCC2)c(=O)c2cccn12,test_scaffolds
+CC(CO)C(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
+CCOC(=O)N1CCC(NC(=O)Nn2cnc3ccccc32)CC1,test_scaffolds
+CCn1c2c(ccc1=O)CC(NC(=O)c1ccc3[nH]ccc3c1)CC2,test_scaffolds
+Cc1nc(C(C)C)ncc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
+Cc1ccc(OC2CCN(C(=O)Cn3ccc4ccccc43)CC2)cn1,test_scaffolds
+CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccncc1,test_scaffolds
+Cc1cc(CN2CCN(C(=O)c3cnn(C)c3)CC2)on1,test_scaffolds
+COCCCCCNC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
+O=C(NCCNC(=O)C1CCC1)c1cccc2ccoc12,test_scaffolds
+CC(=O)N(C)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
+COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,test_scaffolds
+CC(C)c1csc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
+CC(c1ccccc1)N(CC1CCC1)C(=O)c1cc(C(N)=O)cs1,test_scaffolds
+Cc1nsc(N2CCCN(C(=O)c3ccc4cc[nH]c4n3)CC2)n1,test_scaffolds
+CCC(C)n1ncc(C(=O)N2CCCC(C(=O)OC)C2)c1C1CC1,test_scaffolds
+COC(=O)CC(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
+CC(C)CN(CC(C)C)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
+CC(c1ccccn1)N(C(=O)c1cc(-c2ccccn2)no1)C1CC1,test_scaffolds
+Cc1ccc2oc(SCCNS(C)(=O)=O)nc2c1,test_scaffolds
+CCOc1cccc2c1OCC(=O)N(Cc1cccc(OC)c1)C2,test_scaffolds
+CNC(=O)c1cccc(N2CCC(c3ccc(O)cc3)CC2)n1,test_scaffolds
+COc1ccc(C)cc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
+O=C(C1CC(=O)N(C2CC2)C1)N1CCc2ccc(O)cc2C1,test_scaffolds
+CC(C)(C)n1nc(C(=O)N2CCNC(=O)C2)cc1C1CC1,test_scaffolds
+Nc1cnc2ccc(C(=O)NCCc3ccccn3)cn2c1=O,test_scaffolds
+Cc1c(NC(=O)Cc2ccccc2Cl)cccc1-n1cnnn1,test_scaffolds
+COc1ccccc1OCCn1c(C)nc2cc3c(cc21)OCCO3,test_scaffolds
+O=C(Nc1ccc(F)cc1)c1ncc(-c2ccccc2)o1,test_scaffolds
+COCCCn1ccc(NC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
+COCCN(CC(C)C)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
+O=C(NC1CC(=O)N(CCc2ccccc2)C1)c1ccc2cc[nH]c2c1,test_scaffolds
+COc1ccc(NC(C)=O)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
+O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CC=CC1,test_scaffolds
+COc1cc(CN2CCN(C(C)=O)CC2)cc(N)c1OC,test_scaffolds
+CCN(C)C(C(=O)N=c1[nH]ncn1Cc1ccccc1)c1ccccc1,test_scaffolds
+CCOC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1,test_scaffolds
+O=c1nc(NCc2ccccc2)ccn1Cc1cccc(Cl)c1,test_scaffolds
+O=C(CCSc1ccc2c(c1)OCCO2)Oc1ccccc1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
+CC(C)NC(=O)c1ccccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
+Cc1cc(F)ccc1CCNC(=O)NCCNC(=O)C1CC1,test_scaffolds
+CCn1ccc(C(=O)N2CCC(C(O)CC(C)C)CC2)cc1=O,test_scaffolds
+CCOC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
+CC(C)Sc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
+Nc1ccc(F)c(S(=O)(=O)NCC2CCCCC2)c1,test_scaffolds
+Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccncc3)c12,test_scaffolds
+COCC(=O)N1CCC(c2nnc(-c3ccc(C)nc3)o2)CC1,test_scaffolds
+Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccccc1Cl,test_scaffolds
+Cc1cccc(OC(F)F)c1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
+CC(=O)N1CCCCCC1C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
+COc1ccccc1C(C)(C)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
+CCC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1,test_scaffolds
+CCC(=O)NCCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
+CN(C)C(=O)COc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
+N#Cc1cccc(-n2c(N)nc3ccc(F)cc32)c1,test_scaffolds
+CCC1CCCCN1S(=O)(=O)c1c(C)nc2sccn2c1=O,test_scaffolds
+CNc1nc(-c2cc(F)c(OC)cc2F)cs1,test_scaffolds
+CC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
+Cc1noc(C)c1CCC(=O)OCCc1cccs1,test_scaffolds
+CC(C)C(NC(=O)Cc1ccc(O)cc1)c1ccccc1,test_scaffolds
+Cc1oc(S(N)(=O)=O)cc1C(=O)NCCc1cccs1,test_scaffolds
+O=C1COc2c(cccc2C(=O)N2CCCC(n3cccn3)C2)N1,test_scaffolds
+Cn1cc(C=Cc2nc(-c3ccc(C#N)cn3)no2)c2ccccc21,test_scaffolds
+Cc1nc(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)cs1,test_scaffolds
+Cc1cc(NC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)no1,test_scaffolds
+OCc1nnn(-c2ccccc2F)c1-c1ccco1,test_scaffolds
+COc1cccc(F)c1OC(=O)C1CCC(F)(F)CC1,test_scaffolds
+CC1CC(N2CCN(c3cccc(Cl)c3)CC2)C(=O)O1,test_scaffolds
+Cc1cccc(NC(=O)Nc2cccc(CNC(=O)NC3CC3)c2)c1,test_scaffolds
+COc1ccc2nc(SCC(=O)NCc3ccc(C)cc3)[nH]c2c1,test_scaffolds
+Cc1nc(-c2ccccc2)oc1C(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
+NC(=O)c1cccc(OC(=O)c2cccc(N3CCCC3=O)c2)c1,test_scaffolds
+O=C(Cc1cccnc1)N1CCCCC1c1nncn1CC1CC1,test_scaffolds
+COc1ccc(-c2noc(CN(C)C(C)c3ccco3)n2)c(OC)c1,test_scaffolds
+CCN(CC)C(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
+COCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
+CN(CCOc1cccc(C#N)c1)C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
+COc1ccccc1-c1nn(C)c2ccc(C#N)cc12,test_scaffolds
+Cc1nc2sc3c(n2n1)CCNC3c1ccccc1F,test_scaffolds
+CC(=O)NC(C(=O)NCC1CC=CCC1)C1CCCC1,test_scaffolds
+CSc1nc2cc(C)n(CC(N)=O)c2c(=O)n1CC(C)C,test_scaffolds
+CCN(CC(=O)NC(C)C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
+Cc1cc(=O)c(C(C)(C)O)cn1-c1c(F)cccc1F,test_scaffolds
+Cc1nc(CNC(=O)NCc2ccccc2-n2ccnc2)oc1C,test_scaffolds
+Cc1cc(C)n(-c2ccc(C(=O)NC3CC3)cn2)n1,test_scaffolds
+O=S(=O)(Cc1ccccc1)N1CCCC1c1cccs1,test_scaffolds
+Cc1ccc2ncc(C(=O)NC3(C#N)CCCC3)n2c1,test_scaffolds
+Cc1noc(C2CCCN2C(=O)c2ccc(C#N)cc2)n1,test_scaffolds
+CC(C)NC(=O)Cc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
+Cc1cc(C(=O)Nc2nncs2)cc(S(=O)(=O)N(C)C)c1C,test_scaffolds
+CN(CCCNC(=O)Nc1cnn(C)c1)c1ccccc1,test_scaffolds
+CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
+CCOc1ccc(NC(=O)Nc2cn[nH]c2)c(C)c1,test_scaffolds
+Cc1ccc(C(=O)NCC(=O)NCC2CCCC2)o1,test_scaffolds
+COC(=O)Nc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
+Cc1cc(F)ccc1S(=O)(=O)N1CCCC1CO,test_scaffolds
+CC(C)(C)c1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
+O=C(NCc1ncc[nH]1)Nc1ccc2ccccc2c1,test_scaffolds
+Cc1cc(-c2nc3cc(-n4cnnc4)ccc3o2)ccc1N,test_scaffolds
+Cc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
+Cc1c(CN2CC=C(c3cccs3)CC2)cc(C#N)n1C,test_scaffolds
+Cc1ccc(C)c(OC2CCN(C(=O)c3csnn3)CC2)c1,test_scaffolds
+CCc1oc2ccccc2c1CN(C)c1ncnc2[nH]cnc12,test_scaffolds
+Cc1ccn2c(=O)c(-c3nc(COc4ccccc4)no3)cnc2c1,test_scaffolds
+CN1CCN(CCO)C(=O)C12CCN(Cc1cccs1)CC2,test_scaffolds
+Nc1nc(N)nc(COC(=O)CC(c2ccccc2)c2ccccc2)n1,test_scaffolds
+COCCc1noc(CN(C)Cc2cc3cc(F)ccc3o2)n1,test_scaffolds
+O=C1CCC2(CCCO2)CCN1Cc1ccccc1-n1cccn1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
+CCOC(=O)C1=C(CN2CCCC2c2cccn2C)NC(=O)NC1,test_scaffolds
+O=C(NCCc1cccc(O)c1)Nc1ccc(F)cc1,test_scaffolds
+CC(C)Oc1ccc(CNC(=O)C2CC3CCC2O3)cn1,test_scaffolds
+CC(C)C(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
+C#CCNC(=O)c1ccccc1NCc1nc(-c2ccoc2)no1,test_scaffolds
+CN(C)C(=O)c1cccc(OC(=O)C2CCCCC2)c1,test_scaffolds
+CC1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
+CCOC(=O)c1ccc(-c2ccco2)n1CC(N)=O,test_scaffolds
+O=C(NCC1CCC1)C1CCN(S(=O)(=O)c2cccnc2)CC1,test_scaffolds
+CN(C)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
+CCc1ccc(CNc2cccc(NC(C)=O)c2)o1,test_scaffolds
+O=C(Nc1ccccc1)c1cc(-n2ccnc2)ccc1F,test_scaffolds
+Cc1noc(CCCC(=O)NCCN2CC(C)OC(C)C2)n1,test_scaffolds
+O=C(COc1ccccc1O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
+Cc1ccc(CC2CCCN(C(=O)c3ccnc(C)n3)C2)cc1,test_scaffolds
+Cc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
+Cc1ccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1F,test_scaffolds
+COC(=O)Cn1nc(-c2ccncc2)c2c1CCN(C)C2,test_scaffolds
+NC(=O)Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
+CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)c1cn2ccccc2n1,test_scaffolds
+N#CC(Cc1ccncc1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
+Cc1cc(C)nc(CCNC(=O)c2cn(CC3CCCCC3)nn2)n1,test_scaffolds
+COC(=O)c1cc(=O)n2cnc(C(=O)N3CCOCC3)c2[nH]1,test_scaffolds
+CC(=O)NC1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1,test_scaffolds
+Cc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
+Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCc1cscn1,test_scaffolds
+Cc1nn(C)c(C)c1S(=O)(=O)NC1CCOc2ccc(F)cc21,test_scaffolds
+CC(C)c1nnc(NC(=O)c2ccc(Cl)cc2O)s1,test_scaffolds
+COc1cccc(C(=O)N2c3ncnn3C(c3ccccc3)CC2C)c1,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)C1COc2ccccc2O1,test_scaffolds
+CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
+COC(=O)c1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
+COc1ccc(CCCC(=O)Nc2nc(C(C)=O)cs2)cc1,test_scaffolds
+CCc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
+N#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
+CS(=O)(=O)c1cc(C(=O)NC(C2CC2)C2CC2)ccc1Cl,test_scaffolds
+COc1cc(C)c(Cl)c(C)c1-c1nc(C)nc(CN)n1,test_scaffolds
+Cc1ccc(C)c(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
+CCCCn1nc(-c2ccncc2)cc(C#N)c1=O,test_scaffolds
+COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OC,test_scaffolds
+O=C1CCC2(c3ccc(Cl)c(Cl)c3)OCCCN12,test_scaffolds
+Nc1c(-c2c(Cl)cccc2Cl)nc(C2CC2)n1N,test_scaffolds
+COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1O,test_scaffolds
+Nc1ccc2c(C(=O)NCC3CCCO3)nccc2c1,test_scaffolds
+Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Br,test_scaffolds
+Cc1c(C#N)c(NC(=O)CC#N)nc2ccccc12,test_scaffolds
+NS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1,test_scaffolds
+CCc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1,test_scaffolds
+Cc1nc(-c2ccc(C(=O)NCCOCC(F)(F)F)cc2)cs1,test_scaffolds
+CC1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCO1,test_scaffolds
+CC(=O)Oc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
+COc1ccccc1NC1CCN(C(=O)c2ccc(C)nc2)CC1,test_scaffolds
+Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1cccc(F)c1)O2,test_scaffolds
+Cc1cccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)c1,test_scaffolds
+COc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1OC,test_scaffolds
+Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
+Cc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
+CCOC(=O)CN(C)C(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
+CCn1c(=NC(=O)c2cnccn2)sc2cc3c(cc21)OCO3,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
+CC(C)(C)c1nnnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
+COc1cc(C(C)=O)ccc1OC(=O)C1CCCCC1,test_scaffolds
+CCC1CCCCN1c1ncnc(NCc2ccccc2)c1N,test_scaffolds
+O=C(c1ccc(-n2ccnn2)cc1)N(Cc1ccncc1)C1CC1,test_scaffolds
+O=C1CC2(CCCCN2C(=O)Cc2ccccc2)CN1c1cccnc1,test_scaffolds
+CCC(CC)N(CCOC)C(=O)c1cccc2ncccc12,test_scaffolds
+CS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
+CN(CCOc1ccccc1)C(=O)Nc1ccn(C)n1,test_scaffolds
+CC1(C)CN(C(=O)Nc2cccc(-n3cn[nH]c3=O)c2)C1(C)C,test_scaffolds
+O=C(c1ccc[nH]c1=O)N1CC(c2nc(-c3ccsc3)no2)C1,test_scaffolds
+CN1CCC(Nc2nc(-c3ccccn3)nc3c2CCC3)C1=O,test_scaffolds
+NC(=O)Cc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
+COc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1OC,test_scaffolds
+Cn1nc(C(=O)N2CCc3ccccc3C2)cc1N,test_scaffolds
+CCOc1ccccc1-c1cc(C)nc(N)c1C#N,test_scaffolds
+CN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
+CC(C)c1ccsc1C(=O)Nc1ccn(CC(N)=O)n1,test_scaffolds
+O=C(NC1CCCCCC1)c1ccc(-n2ccnc2)nn1,test_scaffolds
+Cn1cc(N2CC3(CCN(C(=O)C4CCCO4)C3)CC2=O)cn1,test_scaffolds
+Fc1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
+CCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
+O=C1CCC2CN(c3ncnc4[nH]ccc34)CCC2N1CCCCO,test_scaffolds
+C=C(C)COc1ccc(-c2csc(CC)n2)cc1N,test_scaffolds
+CCCc1nc2cc(Br)cc(N)c2o1,test_scaffolds
+COCCN(Cc1cccs1)C(=O)c1ccccn1,test_scaffolds
+Clc1ccnc(NCc2ccncc2Cl)c1,test_scaffolds
+O=C(NCCOCC(F)(F)F)c1ccc2ccccc2n1,test_scaffolds
+O=C1Nc2ccccc2CC1CCc1nc(-c2ccsc2)no1,test_scaffolds
+COC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
+CN1C(=O)c2cc(Cl)ccc2NC1c1ccsc1,test_scaffolds
+N#Cc1ccc(-n2c(C#N)nc3cc(F)ccc32)cc1,test_scaffolds
+O=C(CSc1ncnc2[nH]cnc12)NCc1ccccc1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)NCCCOC(C)C,test_scaffolds
+CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3C)ccc1O,test_scaffolds
+CCc1cc(CNS(=O)(=O)c2cn(C(F)F)nc2C)on1,test_scaffolds
+COc1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
+Cn1cc(S(=O)(=O)NCC(Cc2ccc(F)cc2)C(N)=O)cn1,test_scaffolds
+Cc1cc(OCCCC(=O)N2CCOCC2)cc(C)c1Cl,test_scaffolds
+CCC(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
+Cc1ccc(NC(=O)c2cccc3c2OCCO3)c(O)c1,test_scaffolds
+O=C(NC(CO)CO)c1cc(CN2CCOCC2)on1,test_scaffolds
+Cc1cc(C2CCCN(Cc3sc(C)nc3C)C2)n[nH]1,test_scaffolds
+CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1cccc(C(=O)OC)c1,test_scaffolds
+Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(N)c12,test_scaffolds
+Cc1csc(NC(=O)Cn2nc(-n3nc(C)cc3C)ccc2=O)n1,test_scaffolds
+CCc1c(C#N)c(N)nc2c1CN(c1cccc(C)c1)CC2,test_scaffolds
+CCOC1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1,test_scaffolds
+O=C(CC1Sc2ccccc2NC1=O)OC1CCCCC1,test_scaffolds
+c1cc(CN2CCOC(c3cccs3)C2)cc(-n2cccn2)c1,test_scaffolds
+COc1ccc(NC(=O)NC(C)Cn2cncn2)c(C)c1,test_scaffolds
+O=C(NCC1Cc2ccccc2O1)c1scnc1C1CC1,test_scaffolds
+O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
+CSc1cc(C(=O)Nn2c(C)nc3sccc3c2=O)ccn1,test_scaffolds
+N#Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc12,test_scaffolds
+CC(=O)N(c1cccc(C)c1)c1nc(Cn2cnc(C#N)n2)cs1,test_scaffolds
+CCCNC(=O)c1ccn(-c2ccc3ccc(-c4cccnc4)cn23)n1,test_scaffolds
+COCCNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
+COc1ccc2cc(C(=O)N(CC(N)=O)C(C)C)c(C)nc2c1,test_scaffolds
+Cc1nn2ccccc2c1C(=O)NCCNC(=O)CC1CCCCC1,test_scaffolds
+Cn1nc2c(c1NC(=O)c1ccc(Br)cc1)CCC2,test_scaffolds
+Cc1cc(C2CCCCCN2C(=O)c2cccc(F)c2)on1,test_scaffolds
+COC(C(=O)NCc1ccc(C)cc1)c1ccccc1,test_scaffolds
+c1ccc2c(c1)sc1nnc(SCCc3ccncc3)n12,test_scaffolds
+COc1cc(NCc2cccnc2)nc(CC(C)C)n1,test_scaffolds
+NC(C(=O)NCc1cc(F)ccc1Br)c1ccccc1,test_scaffolds
+CC(NC(=O)Nc1cccc2cccnc12)C(O)c1ccc(F)cc1,test_scaffolds
+O=C(NCc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
+CC(NC(=O)C1CC1)c1nc2cccnc2n1C(C)C,test_scaffolds
+CCOc1ncccc1C(=O)N=c1sccn1C,test_scaffolds
+Cc1ccc(NC(=O)C(C)N2CCOC(C)C2)cc1Cl,test_scaffolds
+Cc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
+CC(CNC(=O)c1scnc1C1CC1)N1CCc2ccccc21,test_scaffolds
+COc1ccc(-c2c(C)n[nH]c2NC(=O)CC2CCCC2)cc1OC,test_scaffolds
+Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccc(F)cc1F,test_scaffolds
+OC(COc1ccccc1Cl)CN1CCOCC1,test_scaffolds
+CC(C)c1cc(CNc2ccc(S(N)(=O)=O)cc2C#N)on1,test_scaffolds
+CC(Sc1nnnn1-c1ccccc1)C(=O)NC1CC1,test_scaffolds
+Cc1csc(=O)n1CC(=O)Nc1cccc(Cl)c1F,test_scaffolds
+CC1CC(=O)CC(C)N1C(=O)OCc1ccccc1,test_scaffolds
+C=CCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+Cc1cccc(C(=O)NCc2cccnc2Oc2cccc(F)c2)n1,test_scaffolds
+CCn1nc(NC(=O)NCCO)c2c(C)nc(-c3ccccc3)nc21,test_scaffolds
+COc1ccccc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
+O=C(Cc1c(Cl)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+COc1ccccc1-n1nnnc1SC(C)C(=O)NC1CC1,test_scaffolds
+CCc1nc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c[nH]1,test_scaffolds
+O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCCC1,test_scaffolds
+COc1cccc(CNC(=O)COCC2CCCO2)c1,test_scaffolds
+COc1cccc(CN2CC3(CCN(C(=O)C(C)O)CC3)CC2=O)c1,test_scaffolds
+CS(=O)(=O)N1CC(C(=O)Nc2ccccc2F)C1,test_scaffolds
+CCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3)n12,test_scaffolds
+CCN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)c2ccccc21,test_scaffolds
+O=C(NCC(O)c1ccco1)C1CC1c1ccccc1Cl,test_scaffolds
+COC(=O)C1(NC(=O)c2cnc(C3CCCO3)s2)CCC1,test_scaffolds
+Clc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
+Cc1cc(C)n(CC(=O)NCCC(O)c2ccccc2)n1,test_scaffolds
+Cc1cc(C(=O)CN(C)Cc2cnn(C)c2)c(C)n1CC(F)(F)F,test_scaffolds
+CCC(C)n1ncc(C(=O)N2CCc3ccccc32)c1C1CC1,test_scaffolds
+CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
+O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCCO2,test_scaffolds
+COCCC1(CO)CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cccc(NC(=O)c2ccco2)c1,test_scaffolds
+Cn1ncnc1CCNC(=O)Nc1ccc(SC2CCCC2)cc1,test_scaffolds
+O=C(NCCC(=O)N1CCCC1)c1cccc(C(F)(F)F)c1,test_scaffolds
+COC(=O)c1ccc(CN(C)CC(=O)Nc2ccc(C)cn2)cc1F,test_scaffolds
+Nc1nc(-c2ccccn2)ncc1C(=O)N1CCCCCC1,test_scaffolds
+CCCC1c2cccn2CCN1C(=O)c1ccn(C)n1,test_scaffolds
+O=C1NCC2CN(Cc3ccncc3F)CCN12,test_scaffolds
+CCCCCCN1CC2(CCN(C(=O)c3[nH]cnc3C)CC2)OC1=O,test_scaffolds
+CC(C)C(C)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
+Cc1cc(CNC(=O)NCc2ccccc2)ccc1F,test_scaffolds
+CCc1c(C(=O)N2CCC(Cn3cc(CO)nn3)CC2)csc1C,test_scaffolds
+N#Cc1cc(NCC(O)c2ccco2)nc2ccc(Cl)cc12,test_scaffolds
+O=c1[nH]c(=O)n(CCc2ccccc2)c2nccc(-c3ccccc3)c12,test_scaffolds
+Cc1cc(C)n2nc(SCC(=O)NCc3ccco3)nc2n1,test_scaffolds
+N#Cc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
+Cc1nc2sccc2c(=O)n1NC(=O)CC1CCCCC1,test_scaffolds
+CC(=O)c1cccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
+COCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+CC(C)Nc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
+Cc1[nH]ncc1S(=O)(=O)NCc1cccnc1,test_scaffolds
+Cc1cnn(CCC(=O)NCCCc2nc3ccccc3s2)c1,test_scaffolds
+FC(F)(F)c1ccnc(N2CCCN(c3nccs3)CC2)n1,test_scaffolds
+C=CCCCN(C)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
+O=C(COc1ccc(-n2ccnc2)cc1)Nc1ccccc1,test_scaffolds
+CC(=O)Nc1ccc(-c2csc(C)n2)c(F)c1,test_scaffolds
+CCN(CC)c1nc(C(=O)NC2CC2)nc2nc(C)cc(C)c12,test_scaffolds
+CC(Cn1cncn1)NC(=O)Nc1ccc(Cl)cc1,test_scaffolds
+CC1CN(C(=O)NCCCOCC2CCCO2)c2ccccc21,test_scaffolds
+Cc1nnsc1CN(C)C(=O)c1ccccc1F,test_scaffolds
+Cc1ccc(C(F)(F)F)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
+Cn1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O,test_scaffolds
+CCn1cc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)nn1,test_scaffolds
+CCOc1ccccc1NC(=O)COc1nnc(-c2ccccc2)o1,test_scaffolds
+N#Cc1ccccc1CSc1nnnn1-c1cccc(F)c1,test_scaffolds
+CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
+O=C(Cn1ccc2ccc(F)cc21)NCCCc1ccco1,test_scaffolds
+Cc1cc(CNC(=O)c2ccc(OC(F)F)cc2)c(C)o1,test_scaffolds
+CCc1onc(C)c1NC(=O)NC(C)(C)c1ccccc1OC,test_scaffolds
+CC(=O)c1ccc(C(=O)NCCCS(=O)(=O)c2ccccc2)cc1,test_scaffolds
+CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
+CC(C)OCC1CCCC12CN(C(=O)c1ccccc1F)CCO2,test_scaffolds
+O=C(CCn1cccn1)Nc1cccc(N2CCCCC2)c1,test_scaffolds
+O=C(Nc1cccc(-n2cnnc2)c1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
+CCOC(=O)c1cnc2cc(OC)ccc2c1OCC(N)=O,test_scaffolds
+O=C(CSc1ccccc1Cl)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
+CCn1nccc1CNC(=O)c1ccc(OC)c(OC)c1,test_scaffolds
+CC(Sc1nnc(C2CC2)n1C)c1nc(-c2cccs2)no1,test_scaffolds
+Cc1ccc(N2CCC3(CC2)COC(COc2cccnc2)C3)nn1,test_scaffolds
+Cc1nnsc1C(=O)Nc1cc(Cl)ccc1O,test_scaffolds
+COc1ccc(C(=O)NC2(C)Cc3ccccc3C2)cc1-n1cnnn1,test_scaffolds
+O=C(Cc1cccs1)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
+CNC(=O)C1(NC(=O)Nc2ccc(F)cc2Cl)CCCCC1,test_scaffolds
+O=C(NCCC1=CCCCC1)c1ccc2c(c1)NC(=O)C1CCCN21,test_scaffolds
+Cc1nnc(C2CCOC3CCN(C(=O)c4ccoc4)CC32)o1,test_scaffolds
+Cc1csc(=NS(=O)(=O)c2cccc(N(C)C)c2)[nH]1,test_scaffolds
+CCOC(=O)c1cnc2c(F)cc(F)cc2c1N(C)C,test_scaffolds
+CC(C)N1CCN(Cc2ccccc2)CC1C(N)=O,test_scaffolds
+COCCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
+COCCc1nc(CNC(=O)C2CC(=O)N(C(C)(C)C)C2)no1,test_scaffolds
+COC(=O)c1ccc(NC(=O)Cn2ccc3occc3c2=O)cc1,test_scaffolds
+Cc1cc(CNC(=O)NCC(C)Sc2ccccc2)no1,test_scaffolds
+Cc1cccc(NC(=O)c2cnc(N(C)C)nc2N)c1C,test_scaffolds
+Cc1ccsc1CN(Cc1ccccn1)CC(O)CO,test_scaffolds
+COC(=O)c1ccoc1Cn1nc(-c2ccc(F)cc2)oc1=O,test_scaffolds
+O=C(COc1cccc2ccc(=O)[nH]c12)NC1CCCCC1,test_scaffolds
+O=C(NCCc1ccccc1C(F)(F)F)c1cnccn1,test_scaffolds
+O=C(Nc1cc(-c2cccs2)no1)c1cc(F)cc(F)c1,test_scaffolds
+CCc1ccc(NC(=O)C(C)OC(=O)C2CCC(=O)N2)cc1,test_scaffolds
+Cc1cccc2c(=O)n(CC(=O)c3cnn(C)c3)cnc12,test_scaffolds
+COc1ccc(OC)c(NCc2nc3c(s2)CCCC3)c1,test_scaffolds
+C#Cc1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
+CN1CCc2nc(C(=O)NC3CCCCC3O)sc2C1,test_scaffolds
+Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
+CCOC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2C,test_scaffolds
+CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
+O=C(NC1c2ccccc2CC1O)c1ccc(Br)cn1,test_scaffolds
+Cc1cc(=O)n2c(n1)N=C(NCc1ccccc1)NC2c1ccccc1,test_scaffolds
+CCN(Cc1cccs1)C(=O)COc1ccc(OC)cc1,test_scaffolds
+Fc1ccc(-c2cc(N3CCOCC3)nc(-c3ccncc3)n2)cc1,test_scaffolds
+CCOC(=O)c1cnn(C2CCCN(C(=O)Cc3ccc[nH]3)C2)c1,test_scaffolds
+NC(=O)CC1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)CC1,test_scaffolds
+Cc1cccc2cc(CN(Cc3ccccc3)C(=O)C(C)C)c(=O)[nH]c12,test_scaffolds
+O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cccnc1,test_scaffolds
+Cc1ccccc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
+CN(Cc1ccc2c(c1)OCCO2)C(=O)CCC(=O)c1ccccc1,test_scaffolds
+CCCCN(CC(N)=O)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)c(C)c1,test_scaffolds
+COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
+CC(C)(C)CC(=O)NCC(=O)N1CCc2ncccc2C1,test_scaffolds
+COC(=O)C1CCCN(Cc2cc(C(N)=O)cs2)C1,test_scaffolds
+O=C(NC1CC1)c1ccccc1NCc1cn2cccnc2n1,test_scaffolds
+COCCNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
+CCOC(=O)c1cc(N)c(Sc2nnc(C)n2N)c(Cl)c1,test_scaffolds
+CC(C(=O)NCC1CCCO1)N1CCN(c2nccs2)C(C)C1,test_scaffolds
+Cc1n[nH]c(-n2cnnc2)c1NS(=O)(=O)c1ccc(C(C)C)cc1,test_scaffolds
+CCn1cc(C#N)c(=O)n(CCCc2nc3ccccc3o2)c1=O,test_scaffolds
+CNC(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
+Cc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1O,test_scaffolds
+CN(Cc1cccnc1)C(=O)c1ccccc1C(=O)c1ccc(F)cc1,test_scaffolds
+O=C(NCc1cc[nH]n1)c1sccc1-c1ccc(F)cc1,test_scaffolds
+COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
+CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
+Cn1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
+COc1ccc(S(=O)(=O)CCCc2ccccc2)cc1,test_scaffolds
+COCCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
+O=C(c1cccc2ccccc12)N1CCC(c2n[nH]c(C3CC3)n2)CC1,test_scaffolds
+Cc1ccc(C(=O)CCC(=O)NC(C)C2CC2)cc1C,test_scaffolds
+COc1ccc(-n2nnnc2SCc2ccc(F)c(F)c2)cc1,test_scaffolds
+Nc1ccc2c(c1)N(Cc1ccc(Br)cc1)CCO2,test_scaffolds
+CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)c2ccccc2)c1C,test_scaffolds
+Cc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1,test_scaffolds
+CN(C)C(=O)CN1C(=O)CC2C1CCN2C(=O)c1cscn1,test_scaffolds
+COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
+NC(=O)Cc1ccc(OCC(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
+Cc1ccn2c(=O)cc(COc3cccc(NC(=O)C4CC4)c3)nc2c1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)NC2CCC(C)CC2)c(Cl)c1,test_scaffolds
+CCOC(=O)CN1CCn2ncc(C(=O)Nc3ccccc3)c2C1,test_scaffolds
+CC(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
+Cc1ccccc1C1CCCN1C(=O)c1cc(C(N)=O)cs1,test_scaffolds
+CCOc1ccc(C#N)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
+O=C(NCC1CC1)c1ccc(N2CCCCC2=O)cc1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
+O=C(NCC1(CCO)CCCCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
+Cn1ccnc1N1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
+Cc1oncc1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
+Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(N(C)C)n1,test_scaffolds
+CC(=O)N1CC(C(=O)Nc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
+COc1cccc(C(=O)NCc2cscn2)c1O,test_scaffolds
+O=C(NC1CCN(c2nnc3ccccn23)CC1)c1ccsc1,test_scaffolds
+NS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
+CNC(=O)c1nc(CC(=O)Nc2cccc3ncccc23)no1,test_scaffolds
+CCOC(=O)C(NCc1cccs1)c1cnn(C)c1,test_scaffolds
+CC(Sc1n[nH]c(N)n1)C(=O)N1CCCc2ccccc21,test_scaffolds
+COCc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
+CCCCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
+CC(=O)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
+COc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
+CS(=O)(=O)c1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
+COCC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
+CC(C)Sc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
+CC(=O)c1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
+Cc1c(N)cccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
+CN(Cc1ncc[nH]1)C(=O)c1nc2ccccc2s1,test_scaffolds
+COc1ccc(CCCN(C)C(=O)c2cccc(OC)c2F)cc1,test_scaffolds
+Cc1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
+O=C(NCCn1ccc(-c2ccncc2)n1)c1ccco1,test_scaffolds
+Fc1cc(Cl)c(-c2nc3cc(-n4cnnc4)ccc3o2)cc1F,test_scaffolds
+Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
+Cc1nc2cc(NC(=O)COc3ccccc3C)ccc2o1,test_scaffolds
+CNS(=O)(=O)c1ccc(C(C)NCCc2nc(C)no2)cc1,test_scaffolds
+O=S(=O)(NCCSc1ccccc1)c1cccc(F)c1,test_scaffolds
+CC(CC#N)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
+Cc1ccnc(NCc2c(F)cccc2Cl)n1,test_scaffolds
+CCN(CC(C)C#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+C=CCc1ccc(OC(=O)c2ccc(S(C)=O)cc2)c(OC)c1,test_scaffolds
+O=C(c1ccc2c(c1)CCO2)N1CCC2(CC1)OCc1ccccc12,test_scaffolds
+Cc1cc(C)n(CC(C)CNC(=O)c2ccco2)n1,test_scaffolds
+O=C(CC1CCCC1)NCCNC(=O)c1coc(-c2ccccc2)n1,test_scaffolds
+COc1ccc(OC)c(C(O)Cn2nnnc2C(C)(C)C)c1,test_scaffolds
+COc1ccc2nc(C(=O)NC(C(N)=O)C(C)(C)C)ccc2c1,test_scaffolds
+Cc1cccc(N2CC(C)N(C(=O)c3ccc(F)cc3)CC2=O)c1,test_scaffolds
+CCN1CCN(C(=O)CCC(O)c2ccc(C)c(C)c2)CC1,test_scaffolds
+NC(=O)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)C1CC1c1sccc1C,test_scaffolds
+O=C(NCC1CCCCN1C(=O)Cc1ccc[nH]1)c1ccccc1,test_scaffolds
+O=c1cc(C2CCC2)ncn1CCOc1ccccc1F,test_scaffolds
+CCCC1(CNC(=O)CC2c3ccccc3CCN2C(C)=O)CCC1,test_scaffolds
+Cc1ccc(C)c(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
+CC(C)NC(=O)CN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
+Cc1noc(C)c1CC(=O)Nc1nnc(-c2ccccc2F)s1,test_scaffolds
+c1ccc2ccc(CN3CCN(c4ncccn4)CC3)c-2cc1,test_scaffolds
+CC1CN(C(=O)Nc2ccccc2)C(c2ccccc2)CN1,test_scaffolds
+CCC1(CNC(=O)Nc2cncnc2N(C)C)CC1,test_scaffolds
+COc1ccc(OC)c(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
+Cc1ccc(NC(=O)NCC(OCCO)c2ccc(C)cc2)cc1,test_scaffolds
+Nc1ncccc1S(=O)(=O)NCCC1CCCC1,test_scaffolds
+CCSc1ccc(NC(=O)c2ccc(C)n2C)cn1,test_scaffolds
+CC(CNC(=O)N(C)Cc1ccccn1)N(C)c1ccccc1,test_scaffolds
+CC(=O)c1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
+COc1cc2nc(N(C)C)c(C#N)cc2c(OC)c1OC,test_scaffolds
+O=C(CC1CCCC1)NCC(=O)N1CCOCC1C1CC1,test_scaffolds
+CCc1ccc(S(=O)(=O)NCC(O)c2cccs2)s1,test_scaffolds
+Cc1cccc(NC(=O)C2CCCN(C(=O)NCC(C)C)C2)n1,test_scaffolds
+CC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
+Cc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
+Cc1cccc(-c2nnc(COC(=O)CCn3ccccc3=O)o2)c1,test_scaffolds
+O=c1c2ccccc2ncn1Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
+CC(CCN1CCOCC1)NC(=O)c1c(O)cc(F)cc1F,test_scaffolds
+O=C(C1CCCO1)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
+CC(Cn1cncn1)C(=O)Nc1ccccc1Br,test_scaffolds
+Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1F,test_scaffolds
+Cc1noc(C)c1CCC(=O)Nc1ccccc1C(=O)N(C)C,test_scaffolds
+CCc1nnc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)s1,test_scaffolds
+Cc1cccc(C2(CNC(=O)CCCC(=O)N(C)C)CCCC2)c1,test_scaffolds
+N#Cc1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
+CCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccc(OC)cc1,test_scaffolds
+Cc1nc(C2CCCN2C(=O)CN2Cc3ccccc3C2=O)no1,test_scaffolds
+CCc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
+O=C(Nc1ccc(N2CCCC2)nc1)c1ccc2ccccc2n1,test_scaffolds
+COc1ccc(C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,test_scaffolds
+O=C(Cc1ccc(Cl)cc1Cl)NCCN1CCOCC1,test_scaffolds
+CC(=O)N1CCN(Cc2ccc(OCCO)cc2)CC1,test_scaffolds
+O=C(NCc1cccnc1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
+COc1ccccc1C(=O)COC(=O)c1cnn(C)c1C,test_scaffolds
+CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
+Cc1nc2ccc(NC(=O)N(C)C(C)CC#N)cc2o1,test_scaffolds
+CCOC(=O)c1csc(CNC(=O)Cc2cccc(C)c2)n1,test_scaffolds
+O=C(N=c1[nH]nc(-c2ccccn2)[nH]1)C1CCCc2ccccc21,test_scaffolds
+CCn1nc(C)c2nnn(CC(=O)Nc3cccc(C)c3)c(=O)c21,test_scaffolds
+CCn1c(CCNC(=O)Cc2ccsc2)nc2cccnc21,test_scaffolds
+Cc1noc(CNc2ccc3c(c2)CCCN3C(=O)OC(C)(C)C)n1,test_scaffolds
+N#Cc1cccc(NC(=O)COc2nnc(-c3ccccc3)o2)c1,test_scaffolds
+C=CCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
+O=C(CC1C=CCC1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
+CCOCc1ccccc1NC(=O)NC1CCCN(C(=O)OC)C1,test_scaffolds
+Cc1nc(C)c(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)o1,test_scaffolds
+CCCN1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,test_scaffolds
+Cc1noc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)n1,test_scaffolds
+Cc1ccc(C2(C(=O)N3Cc4cnc(C(C)(C)C)nc4C3)CC2)cc1,test_scaffolds
+CCc1nc(CC(=O)NCc2nncn2CC)cs1,test_scaffolds
+O=C(C1CCC1)N1CCCC1c1nc(Cc2ccc(F)cc2)no1,test_scaffolds
+CCCn1cc(C(=O)NCCCn2ncc3ccccc32)c(C)n1,test_scaffolds
+Cc1nc(CNC(=O)Cc2c(F)cccc2F)sc1C,test_scaffolds
+CCCCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
+C=CCN(Cc1cccc(C#N)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
+CCn1cc(C(=O)NCc2ccn(-c3c(F)cccc3F)n2)cn1,test_scaffolds
+Cc1csc(C(C)NC(=O)c2ccc(F)nc2)n1,test_scaffolds
+Cc1cc(NC(=O)COc2ccc(C(N)=O)cc2)c2ncccc2c1,test_scaffolds
+COc1ccc(CNC(=O)NCc2ccc(Cl)cc2)c(OC)c1,test_scaffolds
+O=C(CN1CCOCC1)Nc1cccc(Br)c1,test_scaffolds
+Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
+O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccon1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1ccccc1OC(F)F,test_scaffolds
+Cn1ccc2c(C(=O)N=c3[nH]c4ccccc4[nH]3)cccc21,test_scaffolds
+CSc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
+Cc1ccoc1C(=O)NCCc1csc(C(C)C)n1,test_scaffolds
+O=C(C1CCN(c2ccc(F)c(F)c2)C1=O)N1CCOCC1,test_scaffolds
+COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc[nH]2)c1,test_scaffolds
+CCC(=O)c1ccc(OCCN2CCNC2=O)cc1,test_scaffolds
+Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC(C#N)C1CCCCC1,test_scaffolds
+Cc1cc(C)c(C(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
+CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1sccc1C,test_scaffolds
+Cc1cc(NC(=O)c2cc(Cl)c3c(c2)OCO3)ccn1,test_scaffolds
+CC1(C)COCN1S(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
+Cc1cc(C)c2cc(C(=O)N(C)CC(=O)N3CCOCC3)[nH]c2c1,test_scaffolds
+CC(C)c1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
+CC(C)c1cc(N(C)CC(C)N2CCOCC2)n2nccc2n1,test_scaffolds
+CCCc1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
+Nc1cnn(CCCCc2ccc3[nH]c(=O)oc3c2)c1,test_scaffolds
+O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1cccs1,test_scaffolds
+Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3)cc2N)c1,test_scaffolds
+CC1CC(C)CN(C(=O)Nc2cccc(Cn3cccn3)c2)C1,test_scaffolds
+O=C(OCc1ccccn1)C1CCOc2ccccc21,test_scaffolds
+COC(=O)c1cccc(CCNC(=O)NC2C=CCCC2)c1,test_scaffolds
+CC(OC(=O)c1ccc(F)c(F)c1)C(=O)NCc1ccco1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)N(C)Cc3c(F)cccc3Cl)cc12,test_scaffolds
+COc1cc(CNC(=O)C2(C)CC2(Cl)Cl)ccc1C,test_scaffolds
+COc1cccc2c(C)c(C(=O)N(C)Cc3cnc(C)s3)oc12,test_scaffolds
+CCN(Cc1ccccc1NC(=O)NC1CCC(C)CC1)C(C)=O,test_scaffolds
+Cn1ncc2c(NCCNC(=O)C3CC4CCC3C4)ncnc21,test_scaffolds
+O=C1CN(C(=O)CSc2nc(Cc3cccs3)n[nH]2)CCN1,test_scaffolds
+c1ccc2oc(C3CCCN(Cc4nnnn4C4CC4)C3)nc2c1,test_scaffolds
+CC(=O)c1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
+Cc1ccc(OC(C)C(=O)N2CC(C(N)=O)CCC2C)cc1,test_scaffolds
+CCc1cnc(N2CCC3(CCCN(c4ncccn4)C3)C2)nc1,test_scaffolds
+CCN1C(=O)Cc2cc(C(=O)N3CCOCC3)ccc21,test_scaffolds
+CCN(CCC(=O)OC)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
+CCc1cc(C(=O)NCCCCN2CCCCC2=O)sc1C,test_scaffolds
+CC1CCN(C(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
+CNC(=O)C1CCCCC1NC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
+COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
+Cc1nnc(NC(=O)c2nnn(Cc3ccccc3)c2C)s1,test_scaffolds
+CCOc1ccc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
+CCC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
+COc1ccccc1N1CCN(C2CCOC2=O)CC1,test_scaffolds
+CCn1cc(NC(=O)Nc2cccc(C)c2C)cn1,test_scaffolds
+Cc1cc(C(=O)N=c2[nH]ccn2Cc2ccccc2)c2c(C)noc2n1,test_scaffolds
+Cc1nc2cc(C(=O)NC(C)c3cccs3)ccc2n1C,test_scaffolds
+N#Cc1cccnc1NCC1CCN(c2ccc3nnnn3n2)C1,test_scaffolds
+CCc1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
+CCc1ccc(C(=O)N(C)CCOCC2CC2)o1,test_scaffolds
+CC(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
+Cc1ccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c(C)c1,test_scaffolds
+C=CCOc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
+N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
+Cc1ccc(CNc2ncnc3c2cnn3C2CCCCO2)cc1,test_scaffolds
+O=C(NCC1CCC1)NC1CCc2c(Cl)cccc21,test_scaffolds
+CCOC(=O)C(N)Cc1c2c(nn1C)CCCC2,test_scaffolds
+Cc1cc(C(=O)NC(c2ccncc2)c2cc3ccccc3o2)n(C)n1,test_scaffolds
+Cc1cncnc1-c1cn(Cc2ccccc2)cc1N,test_scaffolds
+CCNC(=O)N(Cc1cc(-c2ccc(OC)cc2OC)on1)C1CC1,test_scaffolds
+COc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1,test_scaffolds
+CCCNC(=O)CN(CCC)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
+Cc1ccc(C2=CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1,test_scaffolds
+COCCN(C(=O)C1CCCO1)c1nc2ccccc2s1,test_scaffolds
+NC(=O)COc1ccc(NC(=O)N2CCCC2c2cccs2)cc1,test_scaffolds
+CC1CN(Cc2nc(-c3ccccc3OC(F)F)no2)CCO1,test_scaffolds
+CCn1c(Nc2ccccc2OC)nc2c(C)nn(C)c2c1=O,test_scaffolds
+CCCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)n[nH]c1=O,test_scaffolds
+COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
+O=C(c1ccc2c(c1)OCO2)N(CCc1cccs1)C1CC1,test_scaffolds
+O=C(NCC(O)c1cccc(F)c1)C1(c2ccccc2)CC1,test_scaffolds
+Cc1cc(C(=O)Nc2c(C)cccc2C)c2ccccc2n1,test_scaffolds
+Cc1nc(SCC(=O)Nc2nccs2)c(C#N)c(C)c1C,test_scaffolds
+N#CC(C(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1,test_scaffolds
+CNC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+O=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1,test_scaffolds
+O=C(CN1CCN(C(=O)CC2OCCc3ccccc32)CC1)C1CC1,test_scaffolds
+CC(C)CNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
+CC1CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
+Cn1ccc(NC(=O)CCC=Cc2ccccc2)n1,test_scaffolds
+Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3ccc(O)cc3)nn12,test_scaffolds
+Cc1ccc(CN(C)C(=O)c2cccc3ncccc23)o1,test_scaffolds
+COc1cccc(C(N)=O)c1OCCOc1ccccc1,test_scaffolds
+Cc1ccc(-c2nnc(C(C)Sc3ncn[nH]3)o2)cc1,test_scaffolds
+O=C(Nc1ccc(NC(=O)N2CCCC2)cc1)C1CCCO1,test_scaffolds
+CCc1noc(CC)c1CC(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
+CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3c(=O)n2C)c1=O,test_scaffolds
+COc1ccc(NC(=O)c2nc(C)sc2Cc2ccccc2)cn1,test_scaffolds
+CCCc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
+CCN(C(=O)COc1ccc(-n2cnnn2)cc1)C1CCCCC1,test_scaffolds
+CCCC1CN(C(=O)Nc2ccc3c(c2)COC3)CCN1CCOC,test_scaffolds
+CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,test_scaffolds
+Cc1ccc2[nH]nc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2c1,test_scaffolds
+CCNC(=O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+CC(C)CC(NC(=O)c1cnn2ncccc12)C(=O)N1CCCC1,test_scaffolds
+CCCN(CC(=O)N(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
+O=C(Cc1ccc[nH]1)N1CCC(CN2CCc3ccccc32)CC1,test_scaffolds
+CCOCCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,test_scaffolds
+Cc1cc(NCCN2CCNC2=O)n2nc(C)cc2n1,test_scaffolds
+CN(Cc1cccs1)C(=O)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
+CCCNC(=O)C(C1CCCC1)N1CCN(C(C)=O)CC1,test_scaffolds
+Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)[nH]1,test_scaffolds
+CCNc1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
+COc1ccc(C(C#N)NC2CCCCC2)c(OC)c1,test_scaffolds
+Cn1nc(C(=O)NCC#Cc2ccccc2F)ccc1=O,test_scaffolds
+O=C(NC1CCc2c(O)cccc21)c1ccn(-c2ccccc2)n1,test_scaffolds
+CCc1noc(-c2nnn(-c3ccc(F)cc3)c2C)n1,test_scaffolds
+CCCc1cc(NCCN2CCNC2=O)n2nccc2n1,test_scaffolds
+O=C(CNC(=O)NCc1ccc(F)cc1)NCCc1ccccc1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccn2)cc1,test_scaffolds
+O=C(N=c1[nH]cc[nH]1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,test_scaffolds
+O=C1CC2(CCN(C(=O)Cc3cccs3)C2)Oc2ccccc21,test_scaffolds
+CC(C)CN1CC(c2nc(-c3cccc(F)c3)c[nH]2)CC1=O,test_scaffolds
+COC(=O)c1sc2nc(-c3ccccc3)nc(N)c2c1C,test_scaffolds
+CCc1cc2c(=O)[nH]c(-c3ncccn3)nc2s1,test_scaffolds
+COC(=O)C1(NC(=O)Nc2ccc(Br)cc2F)CC1,test_scaffolds
+CC(C(=O)Nc1ccc2cc[nH]c2c1)n1nnc2ccccc2c1=O,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)N3CCCC3c3cnn(C)c3)cc12,test_scaffolds
+CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,test_scaffolds
+CN1CCCN(S(=O)(=O)c2cncc(F)c2)c2ccc(F)cc21,test_scaffolds
+Cc1cccc(CN2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
+CC(O)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
+CN(C(=O)NC(Cc1ccccc1)C(N)=O)c1ccccc1,test_scaffolds
+Cc1nc(NC(=O)c2cn(C)nc2C(C)(C)C)cc(C2CC2)n1,test_scaffolds
+O=C(c1cccc(-c2ccoc2)c1)N1CCCC1c1ccncc1,test_scaffolds
+CC(=O)Nc1cccc(NC(=O)NCC(C)(C)c2ccccc2)c1,test_scaffolds
+O=C(CSc1nccn1C1CC1)NC1CCCCCC1,test_scaffolds
+O=C(Cn1cnc2c(sc3ncccc32)c1=O)N1CCCCCC1,test_scaffolds
+CCOCCN(CC)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
+N#Cc1ccc(-c2noc(CCCc3cc(F)ccc3F)n2)nc1,test_scaffolds
+Cc1nn(C)c2nc(NCCNC(=O)c3ccccc3Cl)sc12,test_scaffolds
+COc1cccc(-c2cc3cccnc3nc2N)c1,test_scaffolds
+Cc1cccc(C)c1OCC=CCN1CCOCC1,test_scaffolds
+CC1CCC(NC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)CC1,test_scaffolds
+O=C(Nc1ccc(N2CCNC2=O)cc1)c1cnccn1,test_scaffolds
+Cc1ccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1,test_scaffolds
+CCCCc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
+CCNC(=O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
+Cc1c(CNC(=O)Nc2nc(-c3cccs3)ns2)cnn1C,test_scaffolds
+O=C1NCCN1c1ccc(F)c(C(=O)N2CCOCC2C2CC2)c1,test_scaffolds
+CNS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
+Cc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1,test_scaffolds
+CC(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
+Cc1oc(-c2ccco2)nc1Cn1c(=O)oc2cccnc21,test_scaffolds
+O=C(Nc1cccc(C(=O)N2CCc3nocc3C2)c1)C1CCC1,test_scaffolds
+Cc1nc(CN2CC(C)OCC2c2ccccc2)cs1,test_scaffolds
+COC(=O)c1ccc(NC2CCCC(C)C2C)nn1,test_scaffolds
+CC1CCN(S(=O)(=O)c2ccc(C(=O)C3CC3)cc2)CC1,test_scaffolds
+COc1cc(CNC(=O)Cc2c(F)cccc2F)cc(OC)c1O,test_scaffolds
+CCc1nnsc1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
+Cc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
+O=C(CSc1ncnc2ccccc12)NCCc1ccc(F)cc1,test_scaffolds
+CCOc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
+O=C(CCCSc1ccccc1)Nc1nnc(-c2ccccn2)o1,test_scaffolds
+O=C(NCc1cccnc1)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
+CC1CCCN(C(=O)COc2ncnc3ccccc23)C1,test_scaffolds
+COCC(C)NC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
+CCOC(=O)c1cnn2c(-c3cccnc3)ccnc12,test_scaffolds
+CC(C)(C)c1n[nH]cc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
+O=C(Cc1ccc(Cl)cc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
+CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(OC)cc1,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)NC(C)c3cccc(Cl)c3)cc12,test_scaffolds
+CN(C)C(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
+N#Cc1ccc2ncc(CN3CCN(Cc4cccc(O)c4)CC3)n2c1,test_scaffolds
+COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(Cl)c1OC,test_scaffolds
+CCn1nc(C)c(CN2CCN(C(=O)OCC(C)C)CC2)c1C,test_scaffolds
+CC(NC(=O)CCC(=O)c1ccc(F)cc1F)c1ccncc1,test_scaffolds
+Cn1c(NC(=O)c2ccc(C#N)cc2)nc2ccccc21,test_scaffolds
+CN1C(=O)C2(N=C(N)NC(N3CCc4ccccc43)=N2)c2ccccc21,test_scaffolds
+Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCCC3)c12,test_scaffolds
+CCN(CC(C)C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
+CC(C)c1nc(CN(C)C(=O)c2cc(F)ccc2F)cs1,test_scaffolds
+Cc1ccc2oc(=O)n(Cc3nc(-c4cccnn4)no3)c2c1,test_scaffolds
+CC(C)n1cc(Br)cc1C(=O)NCc1ccc(F)cc1,test_scaffolds
+Fc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1F,test_scaffolds
+COC(=O)c1n[nH]c2ccc(NC(=O)c3cccnc3)cc12,test_scaffolds
+CC1CCN(C(=O)COc2ccccc2C(N)=O)CC1,test_scaffolds
+Cn1nc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)ccc1=O,test_scaffolds
+COC(=O)c1c(-c2cccc(Cl)c2)noc1N1CCCC1,test_scaffolds
+Cc1ccn2cc(C(=O)OCc3cc(=O)n4ccccc4n3)nc2c1,test_scaffolds
+Cc1nc(CN)nc(-c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
+CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,test_scaffolds
+O=C(NC1C(c2cccnc2)CC(O)C1O)c1ccccc1,test_scaffolds
+Cc1ccc(C2CCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1,test_scaffolds
+COCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
+Cc1nc(COc2ccc(F)cc2Br)no1,test_scaffolds
+C=CCc1ccccc1OCC(O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
+CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
+Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12,test_scaffolds
+Cc1ccc(F)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
+Cc1c[nH]c(=NS(=O)(=O)c2cc(C#N)ccc2C)s1,test_scaffolds
+COc1cc(C)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
+Cc1nc(C)c(C(=O)Nc2ccc3c(c2)nc(C(C)C)n3C)s1,test_scaffolds
+Cc1cc(N)c(NC(=O)C2COCCO2)cc1C,test_scaffolds
+COc1ccc(C(N)=O)c(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
+CCCC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CCO1,test_scaffolds
+Cc1ccc(NC(=O)CCCc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
+COc1cccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)c1,test_scaffolds
+CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(C)nc1,test_scaffolds
+CCCN(CCc1ccccn1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
+O=C(Cc1ccc2c(c1)CCC2)N1CCN(c2cnccn2)CC1,test_scaffolds
+N#Cc1ncn(Cc2ccc(S(=O)(=O)N3CCCC3)o2)n1,test_scaffolds
+NC(=O)NCCCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
+CNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
+CCc1nn(C)c(CC)c1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
+CCN1C(=O)C(C)(C(=O)Nc2cccc(Cl)c2)Oc2ccccc21,test_scaffolds
+COc1cc(-c2ccn(C3CC3)c(=O)c2C#N)ccc1O,test_scaffolds
+CCOC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
+CCc1nc(C(C)NC(=O)c2cccc(OC)c2OC)cs1,test_scaffolds
+Cc1noc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
+Cn1nccc1C(=O)NC(COCc1ccccc1)c1ccccc1,test_scaffolds
+CCCCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
+O=S(=O)(Oc1ccccc1)c1cccc2cnccc12,test_scaffolds
+COC(=O)C1(NC(=O)Nc2cc(Br)ccc2C)CC1,test_scaffolds
+Cc1csc(CCCNC(=O)C#Cc2ccc3c(c2)OCO3)n1,test_scaffolds
+CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)c1ccccc1,test_scaffolds
+Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3nccs3)n2)n1,test_scaffolds
+Cc1onc(-c2ccncn2)c1C(=O)NCC(=O)NCc1ccco1,test_scaffolds
+CC(=O)c1ccc(C(=O)NCC(O)COc2ccccc2)s1,test_scaffolds
+COc1cccc2c1CCN(C(=O)NCC1(C)CCCO1)C2,test_scaffolds
+CCN(CC)C(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
+CCCNC(=O)c1cccc(CNC(=O)Nc2c(C)noc2CC)c1,test_scaffolds
+O=C(CC12CC3CC(CC(O)(C3)C1)C2)Nc1nccs1,test_scaffolds
+CC1CN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(C)O1,test_scaffolds
+CCn1c(Cn2ccnc2)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
+CSc1nc2ccsc2c(=O)n1CC(=O)N(C)c1ccccc1,test_scaffolds
+NC(c1ccc(Br)cc1)c1nnc2sccn12,test_scaffolds
+O=C1COc2cc(C(=O)Nc3cccc(-n4ccnc4)c3)ccc2N1,test_scaffolds
+CSc1c(Cl)cccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
+O=C(CCOc1ccc(F)cc1)NCc1cccs1,test_scaffolds
+N#Cc1c(NC(=O)CCc2cccs2)nc2n1CCS2,test_scaffolds
+O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccncc1,test_scaffolds
+Cc1ccncc1NC(=O)NCCc1c[nH]c2ccc(Cl)cc12,test_scaffolds
+CCc1noc(CCCC(=O)NCc2cn3ccccc3n2)n1,test_scaffolds
+Cc1ccn(Cc2nc(-c3ccsc3)no2)c(=O)c1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
+Cc1cccc(CC(=O)Nc2nnc(-c3ccsc3)o2)c1,test_scaffolds
+CCc1cc(NC(=O)c2ncoc2-c2ccccc2Cl)[nH]n1,test_scaffolds
+COC(=O)c1ccc(N2CCN(C(=O)C3CCCO3)C(C)C2)cc1,test_scaffolds
+N#Cc1cccc(OCc2ccoc2C(=O)NCCc2nc[nH]n2)c1,test_scaffolds
+Cn1cc(C(N)=O)cc1C(=O)N(Cc1ccccc1)CC(F)F,test_scaffolds
+Cc1cnn(C2CCCN(C(=O)c3ccnc(-n4cncn4)c3)C2)c1,test_scaffolds
+CC(C)C(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
+Cc1c[nH]c(CN(C)c2nncc(-c3cccc4ccccc34)n2)n1,test_scaffolds
+COCCc1noc(-c2cc(-c3ccccc3)no2)n1,test_scaffolds
+COc1nc2ccn(CCCn3nc(C)nc3C)c(=O)c2cc1C#N,test_scaffolds
+CCOC(=O)c1cc(-c2ccncc2)ccc1Cl,test_scaffolds
+CCNC(=O)NC1CCC(OC(=O)C(C)c2cccc(F)c2)CC1,test_scaffolds
+N#CC1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
+Cc1ccoc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
+CC(=O)NCCNC(=O)c1cc(C)nc2cc(C)cc(C)c12,test_scaffolds
+CC(C)CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
+COc1cc(C#N)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
+Cc1ccc(C(NC(=O)CSc2ncn[nH]2)c2cccs2)cc1,test_scaffolds
+CC1(NC(=O)Nc2ccc(C(N)=O)c(Cl)c2)CCCCC1,test_scaffolds
+O=C(NCC1Cc2cc(-c3cccnc3)ccc2O1)c1ccco1,test_scaffolds
+C=CCN(Cc1ccccc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
+CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,test_scaffolds
+CC(Cc1c(F)cccc1F)NC(=O)Cn1ccccc1=O,test_scaffolds
+Cc1cnc2c(c1)c(CO)cn2C(=O)OC(C)(C)C,test_scaffolds
+Cc1occc1C(=O)Cc1nc2scc(CC(C)C)c2c(=O)[nH]1,test_scaffolds
+Cc1cnc(CCNC(=O)c2cccc(Oc3cnccn3)c2)s1,test_scaffolds
+CC(Sc1nncn1C)C(=O)N(C)CCc1ccc(F)cc1,test_scaffolds
+N#Cc1ccccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
+O=C(C#Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
+Cc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
+Nc1c(-c2ccccc2)nsc1C(=O)NCc1ccccc1,test_scaffolds
+O=C(Cn1cccn1)Nc1cccc(Cl)c1N1CCOCC1,test_scaffolds
+CC1CC1CNS(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
+Cc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1,test_scaffolds
+CCOCCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+Cc1noc(C)c1CNC(=O)Nc1ccc(F)cc1,test_scaffolds
+Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21,test_scaffolds
+COC(=O)c1cccc(C(=O)OC2CCN(CC(F)F)CC2)c1,test_scaffolds
+COC(=O)Cc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
+Cn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1=O,test_scaffolds
+COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1OC,test_scaffolds
+CC(C)N(C(=O)CSc1nc2ccccc2o1)C(C)C,test_scaffolds
+C#CCC(N)c1nc(-c2cc(C)ccc2F)cs1,test_scaffolds
+N#Cc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
+CC(Sc1nncn1C)C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,test_scaffolds
+CCC(Oc1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
+COc1ccccc1NC(=O)NC(C)C(O)c1ccc(F)cc1,test_scaffolds
+O=C(Cc1c(F)cccc1F)NCc1ccnc(-n2cccn2)c1,test_scaffolds
+CC(Cn1cccn1)NC(=O)c1ccc(Cl)cc1O,test_scaffolds
+O=C(CCn1cccn1)NCc1ccc(-n2cncn2)nc1,test_scaffolds
+COc1cccc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
+CCCCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
+Nc1cccc(OCCOc2ccccc2Cl)c1,test_scaffolds
+CC(=O)Nc1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
+CC(C)=CC1C(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)C1(C)C,test_scaffolds
+CNc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
+Cc1ccccc1CNC(=O)C(O)c1ccccc1,test_scaffolds
+COC(=O)c1cc2n(n1)CCCN(C(=O)c1cc(C)[nH]c(=O)c1)C2,test_scaffolds
+CC1CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc21,test_scaffolds
+CCc1ccc(OC)c(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
+CCNS(=O)(=O)c1ccc(OC)c(C(=O)Nc2nncs2)c1,test_scaffolds
+CCN(C(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2)c1ccccc1,test_scaffolds
+CCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)n(C)n1,test_scaffolds
+Cc1nn(C(C)C)c(C)c1NC(=O)c1cc2ccccn2n1,test_scaffolds
+O=C(NCCCO)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
+CCOc1ccccc1NC(=O)c1ccc2c(c1)N(C)C(=O)CO2,test_scaffolds
+Cc1cccnc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2,test_scaffolds
+CC(C)CCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+CCc1nc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)no1,test_scaffolds
+CC(=O)NCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
+CCN(C(=O)C(C)N1CCOC(C(N)=O)C1)c1ccccc1,test_scaffolds
+Cc1nn(C)cc1-c1c2c(O)nn(C(C)C)c2nc2[nH]c(=O)n(C)c12,test_scaffolds
+Cc1cc(NC(=O)C(C)OC(=O)c2cc3c(s2)CCCC3)no1,test_scaffolds
+Cn1c(C(=O)NCc2ccncc2)cc2occc21,test_scaffolds
+CCC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
+COc1ccc(C)cc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
+CCOC(=O)c1ccc(COC(=O)c2ccco2)cc1,test_scaffolds
+N#CCCCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
+O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccccn1,test_scaffolds
+Cc1nc2ccc(NC(=O)c3sc4ncccc4c3N)cc2[nH]1,test_scaffolds
+Cc1nn(C)c(C)c1CNC(=O)CC1(n2cccc2)CCCCC1,test_scaffolds
+CNC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1Cl,test_scaffolds
+O=C(NCCC(O)c1ccccc1)c1ccc(Cl)cc1O,test_scaffolds
+CC(NC(=O)Cn1c(-c2ccccc2)noc1=O)C1CC1,test_scaffolds
+CNC(=O)c1nnn(-c2ccccc2F)c1-c1ccccn1,test_scaffolds
+COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
+Cc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1N,test_scaffolds
+CN1C(=O)Cc2cc(-c3csc(-c4ccc(O)cc4)n3)ccc21,test_scaffolds
+Cc1noc(Cn2cnc3ccc(Br)cc3c2=O)n1,test_scaffolds
+CC(C)c1cc(C(=O)NC2CCN(c3cccc(F)c3)CC2)n[nH]1,test_scaffolds
+Nc1ccc2nc(-c3ccccn3)c(CN3CCOCC3)n2c1,test_scaffolds
+COc1ccc(C#N)cc1OCCOc1ccccc1,test_scaffolds
+O=C(Cn1ccccc1=O)NCCc1c(Cl)cccc1Cl,test_scaffolds
+CC1CN(C(=O)c2cc(Br)cn2C(C)C)C(C)CO1,test_scaffolds
+CN(Cc1ccccn1)C(=O)NCc1cccnc1OC1CCCC1,test_scaffolds
+NC(=O)C(OC(=O)c1occc1-c1ccccc1)c1ccccc1,test_scaffolds
+CC(C)C(C(=O)Nc1ccc(F)c(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
+Nc1cc(-c2nc(C3CCCC3)no2)ccc1Cl,test_scaffolds
+NC(C(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
+O=C(Cn1nnnc1-c1ccc(Br)cc1)N1CCCC1,test_scaffolds
+Cc1nc(C)c(C(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
+CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1,test_scaffolds
+Cc1ccc(C(=O)N2CCOCC2c2cccn2C)s1,test_scaffolds
+Cc1csc(C2CN(CCn3c(=O)oc4cccnc43)CCO2)n1,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C,test_scaffolds
+Cc1ccc(Oc2ccc(OCC(=O)NCc3cccnc3)cc2)cc1,test_scaffolds
+Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)c1ccc(F)cc1,test_scaffolds
+COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1C,test_scaffolds
+CCNC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
+C#CCN1CCN(Cc2ccc(C(=O)OC)cc2F)CC1,test_scaffolds
+Cc1ccc(-c2nc(C)c(C(=O)N3CCOCC3C3CC3)s2)o1,test_scaffolds
+Cc1cc(C(=O)NCCCOC(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
+Cn1cc(CN2CC3OCCC3C(C(=O)NC3CC3)C2)cn1,test_scaffolds
+Cc1cccc(C)c1OCCc1nnc(CCO)o1,test_scaffolds
+CCC(C)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
+COc1ccc(CNC(=O)Cc2ccccc2F)cc1OC,test_scaffolds
+O=c1ccc2c([nH]1)CCCC2Nc1ncnc2ccsc12,test_scaffolds
+COc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
+CN(CC(=O)NCC1CCCO1)c1ccc(F)c(F)c1,test_scaffolds
+CC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
+CN(CC(=O)NCCC1CC2CCC1C2)C(=O)c1ccccc1,test_scaffolds
+Cc1c(C(=O)NCc2ccccn2)nc2cc(Cl)ccn12,test_scaffolds
+O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
+Cn1c(=O)n(C)c2cc(Nc3cc(N4CCOCC4)ncn3)ccc21,test_scaffolds
+COC1C2CCC1N(C(=O)COc1ccccc1C)CCO2,test_scaffolds
+Cn1ncc(C(=O)OCc2ccc3c(c2)OCO3)c1-n1cccc1,test_scaffolds
+CCN(CC1CCCO1)C(=O)c1[nH]nc(C2CC2)c1Br,test_scaffolds
+Clc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1,test_scaffolds
+CCCn1cc(Br)cc1C(=O)N1CCCOCC1,test_scaffolds
+O=C(Cc1ccc(F)cc1)Nc1onc2c1CCCC2,test_scaffolds
+Cc1ccnc2c(OCC(N)=O)ccc(Br)c12,test_scaffolds
+O=C(CSc1nnc(CN2CCCC2=O)o1)NCc1ccccc1,test_scaffolds
+CS(=O)(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
+CCCCN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
+CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCCc1ccccn1,test_scaffolds
+Cc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,test_scaffolds
+CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(C)=O)cc2c1,test_scaffolds
+CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
+Cc1cn(C)nc1C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,test_scaffolds
+CC(=O)N1Cc2ccccc2CC1C(=O)N1CCOCC1,test_scaffolds
+NC(=O)c1ccc(=O)n(CCc2c(F)cccc2Cl)n1,test_scaffolds
+Cc1nc2cc(F)ccc2cc1C(=O)NC(C)c1cnn(C)c1C,test_scaffolds
+CCOC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
+CC(=O)NC(C(=O)Nc1cnc2c(c1)c(C)nn2C)C1CCCC1,test_scaffolds
+Cc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1C1CC1,test_scaffolds
+Cc1ccccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
+C=CCNC(=O)c1ccc(NCC(C)N2CCOCC2C)nc1,test_scaffolds
+Cc1nnc(NC(=O)COc2cccc(C(C)C)c2)s1,test_scaffolds
+CCOCC(O)CN1CCN(C(=O)c2cc3nc(C)ccc3o2)CC1,test_scaffolds
+COC(=O)c1ccc(N2CCN(C(=O)Nc3cn[nH]c3)C(C)C2)cc1,test_scaffolds
+O=S(=O)(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,test_scaffolds
+Cc1nc(NCc2ccco2)sc1-c1ccn(-c2ccccc2)n1,test_scaffolds
+O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc(F)ccc1F,test_scaffolds
+N#CCCN(Cc1cn2cc(Cl)ccc2n1)Cc1ccco1,test_scaffolds
+Cc1oncc1C(=O)Nc1ccc(Cl)c(N)c1,test_scaffolds
+NC(=O)c1nccnc1C(=O)N1CCC(c2ccc(F)c(F)c2)CC1,test_scaffolds
+CC(=O)Nc1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
+O=C(NCc1ccc2c(c1)CCCO2)c1cccc2ccnn12,test_scaffolds
+COc1ccccc1OC1CN(C(=O)c2cn3ccsc3n2)C1,test_scaffolds
+CC(=O)NC(C)(C)c1noc(Cn2cnc3c(C)cccc3c2=O)n1,test_scaffolds
+Cc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1N,test_scaffolds
+CCOCc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
+O=C(NC1CC1)c1ccc(NCc2noc(-c3ccoc3)n2)cc1,test_scaffolds
+COc1ccc(OC)c2sc(NC(=O)c3ccco3)nc12,test_scaffolds
+Cc1ccccc1OCCCN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
+COc1cc(N2CCC3C2CCN3c2ncccn2)ncn1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)OC(C)(C)C,test_scaffolds
+O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(F)cc1F,test_scaffolds
+Nc1ccc(Sc2nnnn2C2CCCC2)nc1,test_scaffolds
+Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1Cl,test_scaffolds
+CCOc1ccccc1CNC(=O)NCc1ccc(C(N)=O)cc1,test_scaffolds
+CCC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
+COCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
+O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCOCC1,test_scaffolds
+Cc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
+O=C(CC1(O)CCCCC1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
+CC(=O)N1CCN(Cc2ccc(F)c(N)c2)CC1,test_scaffolds
+Cc1cccc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
+O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1cccs1,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(Cl)c2-n2cccn2)no1,test_scaffolds
+CCOc1ccc(F)c(C(=O)Oc2cccc(NC(C)=O)c2)c1F,test_scaffolds
+Cc1ccccc1NS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Cl,test_scaffolds
+COc1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
+COc1cccc(C(O)CCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
+O=C(NCC(F)(F)F)c1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
+O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1Cl,test_scaffolds
+O=S(=O)(NCCCN1CCOCC1)c1cccc2cnccc12,test_scaffolds
+O=C(NCC1CCCO1)Nc1ccccc1Br,test_scaffolds
+CCCn1nnnc1CSc1nccn1Cc1ccccn1,test_scaffolds
+CNC(=O)NCC(=O)N(Cc1ccccc1)CC1CCOCC1,test_scaffolds
+Cc1nc2c(c(C)c1CC(=O)NCc1cccs1)c(=O)[nH]n2C,test_scaffolds
+Cc1ccc(S(=O)(=O)N2Cc3cncnc3C2)s1,test_scaffolds
+CCc1nn(C)c(CC)c1CN1CCN(CC(F)F)CC1,test_scaffolds
+Cc1cc(CN2CCN(CC(=O)NCCC(C)(C)C)CC2)on1,test_scaffolds
+O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCC2(CCCO2)CC1,test_scaffolds
+Cc1cc(C(=O)NCC2COC(C)(C)O2)c(C)n1Cc1ccccn1,test_scaffolds
+COc1cc(OC)c2nc(C#N)c(C)c(N(C)C)c2c1,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2ccccc2C#N)CC1,test_scaffolds
+COc1ccc(CCC(=O)Nc2cnn(CC(F)(F)F)c2)cc1,test_scaffolds
+Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)o1,test_scaffolds
+CC(=O)c1cccc(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
+COc1ccc(CC(=O)NC(C)c2cnn(C)c2)cc1,test_scaffolds
+Cc1cc(CNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)on1,test_scaffolds
+Cc1ccc2[nH]c3c(c(=O)c2c1)CN(Cc1ccccc1Cl)CC3,test_scaffolds
+N#Cc1ccccc1CN1CCOc2cccc(N)c21,test_scaffolds
+CC(=O)NC(C)(C)c1noc(CCc2nc(-c3ccsc3)no2)n1,test_scaffolds
+O=C(Cc1nc2ccc(Br)cc2c(=O)[nH]1)N1CCCC1,test_scaffolds
+O=C(NCC1(c2ccccc2)CCC1)c1n[nH]c(=O)[nH]1,test_scaffolds
+Cc1nc(CNC(=O)c2cccc(-n3cncn3)c2)c(C)s1,test_scaffolds
+O=C(NC1CCN(c2ccccc2)C1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
+CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)c(OC)c1,test_scaffolds
+Nc1nc(Oc2ccccc2)c(Br)c(=O)[nH]1,test_scaffolds
+NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CC2)cc1,test_scaffolds
+CC(C)c1ccc(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)cc1,test_scaffolds
+Cc1nc(N)c(CC(=O)N2CC(C)OC(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
+Cc1oc2nc[nH]c(=O)c2c1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
+CC(C)(CNC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
+Cc1ccn(C(C)C(=O)Nc2nnc(C3CCCCC3)s2)n1,test_scaffolds
+Cc1csc(CNC(=O)C2CC(=O)N(CCc3ccccc3)C2)n1,test_scaffolds
+CC(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1,test_scaffolds
+NC1=NC(=O)CC(c2ccccc2Br)N1,test_scaffolds
+CCOc1ccc(CNC(=O)NCc2cccc(C)c2)cc1OC,test_scaffolds
+CC(c1ccc(Cl)c(Cl)c1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
+COC(=O)c1cccc(CS(=O)(=O)NCc2noc(C)n2)c1,test_scaffolds
+Cc1nc(C)c(CC(=O)NC2CCc3c(F)cccc32)c(=O)[nH]1,test_scaffolds
+CCOCC1CCCN(C(=O)NC(C)Cn2nc(C)cc2C)C1,test_scaffolds
+CCCC(C(=O)Nc1cccc(OC)c1)N1Cc2ccccc2C1=O,test_scaffolds
+O=C(c1cncc(C(=O)N2CCCC2)c1)N1CCCC1,test_scaffolds
+CCN(CC(=O)NC(C)C)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
+CC(Cn1ccnc1)NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
+CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
+CCCNC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
+Cc1nc(C2CN(C(=O)c3ccc(F)cc3)CCO2)cc(N(C)C)n1,test_scaffolds
+CCc1ccc(OCC(=O)Nc2nncs2)c(Br)c1,test_scaffolds
+Cc1nnc(NC(=O)COc2ccc(Br)cc2F)s1,test_scaffolds
+COCCN1CCN(C(C)c2ccccn2)CC1=O,test_scaffolds
+Cc1nc(CNC(=O)CCC2CCOCC2)c(C)s1,test_scaffolds
+Cc1cc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(C)s1,test_scaffolds
+COCC(N)c1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
+O=C(Cc1ccc(O)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
+CCc1noc(CS(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
+COc1cccc(OCCOc2ccc(CO)cc2)c1,test_scaffolds
+O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,test_scaffolds
+Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
+C=CCc1cc(C(=O)N2CCC3(CC2)OCCCC3O)ccc1OC,test_scaffolds
+CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2,test_scaffolds
+CCC(C)(C)NC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
+CCC(C(=O)Nc1cccc(N)c1)N1CC(C)OC(C)C1,test_scaffolds
+COC(CNC(=O)Cn1ccccc1=O)c1ccccc1,test_scaffolds
+COc1nc(OC)nc(-c2c(Cl)cccc2OC)n1,test_scaffolds
+Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3F)CC2)cc(=O)[nH]1,test_scaffolds
+C=CCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,test_scaffolds
+CCCOc1nc(NCC2COCCO2)ccc1N,test_scaffolds
+COc1cc(C)c(-c2csc(CC#N)n2)cc1C,test_scaffolds
+CC(C)CNC(=O)C1(NCc2cc3ccccc3[nH]c2=O)CCCC1,test_scaffolds
+Nc1ccc2c(c1)N(C(=O)c1cccc(F)c1)CCC2,test_scaffolds
+CCN(CC)c1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
+CC1(C)CCCN1S(=O)(=O)c1ccc(F)cc1N,test_scaffolds
+CCn1cc(NC(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)cn1,test_scaffolds
+N#Cc1ccc(Sc2ncnc3nc[nH]c23)nc1,test_scaffolds
+COc1ccc(C)cc1NC(=O)C1CCCCC1CO,test_scaffolds
+O=C(NCc1cccnc1Oc1ccccc1F)c1ccc(CO)o1,test_scaffolds
+Cc1cc(C)cc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c1,test_scaffolds
+O=C(Nc1ccccc1C(F)(F)F)C1CCCCC1CO,test_scaffolds
+CCCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
+CCCCN(Cc1ccsc1)C(=O)c1occc1C,test_scaffolds
+Nc1cc(S(N)(=O)=O)ccc1SCc1ccco1,test_scaffolds
+CNC(=O)Cn1nnc(CO)c1CCc1ccccc1,test_scaffolds
+Cc1noc(C)c1C(C)NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
+COc1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1OC,test_scaffolds
+CC1CCCN(C(=O)COc2ccc(Br)cc2)C1,test_scaffolds
+COc1cccc(CCC(=O)NC2CCOC3(CCOCC3)C2)c1,test_scaffolds
+COc1ccc(CCNC(=O)c2nc3c(F)cccc3s2)cc1,test_scaffolds
+COC(=O)c1cn(-c2ccc(Cl)cc2)cc(C(=O)OC)c1=O,test_scaffolds
+CCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
+Nc1cccc(-c2csc(-c3ccc(O)cc3)n2)c1,test_scaffolds
+O=C1COc2ccc(C(=O)Oc3ccccc3)cc2N1,test_scaffolds
+CCc1onc(C)c1C1CCCN1C(=O)c1cc(C(C)C)no1,test_scaffolds
+O=C(NCCCn1nc2n(c1=O)CCCC2)c1cccc2[nH]ncc12,test_scaffolds
+O=C(Nc1cccc(C(=O)N2CCN(CCO)CC2)c1)c1ccco1,test_scaffolds
+Cc1noc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)n1,test_scaffolds
+Cc1ccc(CN2CCc3ncnc(OC(C)C)c3CC2)s1,test_scaffolds
+O=C(Cc1noc2ccccc12)Oc1ccc(F)cc1,test_scaffolds
+Cc1nc(-c2ccc(NC(=O)C3CCCC3)cc2)co1,test_scaffolds
+COc1ccc(OC)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
+CCc1nn(C)c(CC)c1CN1CCOCC1C1CC1,test_scaffolds
+CCc1ccc(C(NCc2nc(N)nc(N(C)C)n2)C(C)C)cc1,test_scaffolds
+COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1N,test_scaffolds
+NC(=O)C(Sc1nnnn1-c1ccccc1)c1ccc(F)cc1,test_scaffolds
+COc1ccccc1NC(=O)C(C)Sc1ncnc2sccc12,test_scaffolds
+CN(Cc1ccc(F)cc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
+C=CCc1cc(C)ccc1OCC(O)CN1CCOCC1,test_scaffolds
+CC(=O)N1CCNC(C(=O)N2CCC(Cc3cccnc3)CC2)C1,test_scaffolds
+N#Cc1ccccc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
+N#Cc1ccccc1Cn1c(-c2ccc3c(c2)CCN3)csc1=O,test_scaffolds
+O=S(=O)(c1ccccc1)n1nnc2ccccc21,test_scaffolds
+O=C(c1ccn(COc2ccccc2)n1)N1CCc2ccccc2C1,test_scaffolds
+CCc1cc(NC(=O)c2ccc(-c3cscn3)cc2)nc(C)n1,test_scaffolds
+Cc1csc(CNC(=O)C(N)c2ccccc2)n1,test_scaffolds
+COC(=O)CCN(C(=O)c1nc(-c2ccco2)sc1C)C(C)C,test_scaffolds
+CCOc1ccc(CN2Cc3cc(Cl)ccc3OCC2=O)cc1,test_scaffolds
+O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)C1CC1c1cccc(F)c1,test_scaffolds
+Cn1cccc1C1COCCN1C(=O)Cc1cn2ccccc2n1,test_scaffolds
+CC(=O)c1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
+CCn1ccnc1CN1CCCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
+N#Cc1cc(F)c(N2CCCC(C(=O)NC3CC3)C2)c(F)c1,test_scaffolds
+Cc1ccc(S(=O)(=O)N(C)Cc2csc(C)n2)s1,test_scaffolds
+CCNC(=O)c1cccc(CNC(=O)NCc2cccc(Cl)c2)c1,test_scaffolds
+COC(=O)c1c(NC(=O)Cn2cccn2)sc2c1CCC(C)C2,test_scaffolds
+Cc1nc(CNC(=O)c2ccc(Cl)cc2F)c(C)s1,test_scaffolds
+CNS(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1,test_scaffolds
+COc1ccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
+O=C(Nc1ccc(F)cc1Cl)N(CCO)C1CC1,test_scaffolds
+Cc1cc(Br)ccc1OCCCN1CCOCC1,test_scaffolds
+C#CCN(Cc1ccco1)C(=O)NCC1CCCO1,test_scaffolds
+O=C(Cc1ccccc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
+O=C1CCCN1CCC(=O)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
+CSc1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
+COCc1ccc(C(=O)NCC2CN(CC(C)C)CCO2)o1,test_scaffolds
+Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,test_scaffolds
+COCCc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
+O=C(c1cccc2ccccc12)N1CCN(Cc2cncs2)CC1,test_scaffolds
+CCOC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
+CC(C)c1ccc(-c2csc(C(N)C(C)O)n2)cc1,test_scaffolds
+COCCOc1ccc(NC(=O)c2ccc(C)s2)cn1,test_scaffolds
+CC(NC(=O)c1ccoc1)C(=O)NCC(=O)NC1CC1,test_scaffolds
+Cc1ccc(=O)n(CC(=O)Nc2cc(-c3ncco3)ccc2C)n1,test_scaffolds
+COc1ccccc1NC(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
+CCCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
+O=C(NC1CC1)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1,test_scaffolds
+Cc1noc(C)c1CC(=O)OCC(=O)NC1CCCc2ccccc21,test_scaffolds
+CSc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
+OCc1ccc(Cl)c(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
+Cc1cc(Cl)c(NC(=O)N(C)CCC(C)O)c2cccnc12,test_scaffolds
+CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2cccc(C)c2)o1,test_scaffolds
+CC(C)Oc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
+CCc1ccc(CNc2cccc(C(=O)NCCO)c2)o1,test_scaffolds
+CC(C1CC1)N(C(=O)NCC1CN2CCCCC2CO1)C1CC1,test_scaffolds
+Cc1nc(N2CCCC2)nc2c1CCN(c1ncccn1)CC2,test_scaffolds
+O=C(NCc1ccc(-n2cnc3ccccc32)cc1)Nc1ccncc1,test_scaffolds
+CCc1nnc(NC(=O)c2nnn(-c3ccccc3)c2C(C)C)s1,test_scaffolds
+CCNC(=O)NC1CCC(OC(=O)Cc2ccc(F)c(F)c2)CC1,test_scaffolds
+C#CCNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
+Cc1nc(CNC(=O)c2ccccc2OC(F)F)c(C)s1,test_scaffolds
+Nc1cccnc1N(CCc1ccccn1)Cc1ccccc1,test_scaffolds
+COc1ccc(OC)c(CNc2onc(C)c2C)c1,test_scaffolds
+Cn1c(C(=O)Nc2cccc(Cn3cccn3)c2)cc2c(F)cccc21,test_scaffolds
+O=C(C1CCCCC1)N1CCC(C(=O)N2CCc3nocc3C2)CC1,test_scaffolds
+N#Cc1ccccc1COC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
+O=S(=O)(CCc1ccccc1)Nc1ccccc1F,test_scaffolds
+Cc1noc(C)c1S(=O)(=O)N1CC2(COC(C)(C)OC2)C1,test_scaffolds
+CN(c1ncnc2c1cnn2CCC#N)C1CCc2ccccc21,test_scaffolds
+CC(=O)N1CCC(NC(=O)NC2CCN(c3ccccc3)CC2)CC1,test_scaffolds
+Nc1cn2nc(-c3ccc4c(c3)OCO4)sc2n1,test_scaffolds
+Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccccc1O,test_scaffolds
+CN(Cc1ccsc1)c1nc2ccccn2c1CO,test_scaffolds
+CCNc1ncc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)cn1,test_scaffolds
+C=CCN1CC2(CCC1=O)CCN(C(=O)NCc1cccs1)CC2,test_scaffolds
+Cn1nc(C(=O)NCCc2ccccc2Cl)c(=O)c2ccccc21,test_scaffolds
+Cc1ccc(NC(=O)N2CCCC(OCc3cccnc3)C2)cc1,test_scaffolds
+N#CC(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
+O=C(CNC(=O)Nc1ccc(N2CCCC2=O)cc1)NC1CC1,test_scaffolds
+COc1ccccc1N(C)Cc1ccc(S(=O)(=O)N(C)C)o1,test_scaffolds
+Cc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
+Cc1cnc(C(=O)NCC2CCCO2)c2cccc(N)c12,test_scaffolds
+Cc1cc(C)n(-c2cccc(C(=O)NCCn3ccnc3)c2)n1,test_scaffolds
+Cc1nc2ccccn2c(=O)c1NC(=O)NCc1ccccc1,test_scaffolds
+O=C(NCCC(=O)N1CCCC1)c1ccc(Cl)cc1,test_scaffolds
+O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(F)c1Cl,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1nc(C)sc1C,test_scaffolds
+Nc1nc(CSc2ccc(O)cc2)nc2sccc12,test_scaffolds
+COC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1,test_scaffolds
+Cn1ccnc1-c1nc(N)ncc1-c1cccc(Cl)c1,test_scaffolds
+Cn1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cn1,test_scaffolds
+CC(=O)Nc1ccc2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
+c1c[nH]c(-c2nc(-c3ccncc3)nn2C2CCCCC2)c1,test_scaffolds
+COc1cc2c(cc1-c1cn(CC(O)CO)nn1)OCO2,test_scaffolds
+CC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCO1,test_scaffolds
+O=C(CN1C(=O)CNc2cc(F)ccc21)c1cccs1,test_scaffolds
+Cc1ccc(N)c2ccnc(C(=O)NC(C)c3ccccc3)c12,test_scaffolds
+CC(C)CCc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
+CCOC(=O)c1cccnc1N1CCCC(n2cccn2)C1,test_scaffolds
+O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,test_scaffolds
+CC(Nc1nccn(C2CC2)c1=O)c1ccsc1,test_scaffolds
+CCOCC(O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
+Cc1cc(NC(=O)CCn2cncn2)ccc1Oc1cccnc1,test_scaffolds
+CCOc1cccc(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
+CC(=O)c1ccc(NC(=O)N2CCC3(CCC3)C2)cc1C,test_scaffolds
+Cc1ccc(CNCc2nccn2C(F)F)cn1,test_scaffolds
+c1ccc(-c2nc3c(c(N4CCCOC5CCCC54)n2)CCC3)nc1,test_scaffolds
+COc1cc(NS(=O)(=O)c2ccc(N)cc2)c2ncccc2c1,test_scaffolds
+O=C(Nc1ccc(-c2ncc[nH]2)cc1)C1CCCC1,test_scaffolds
+COc1ccc(C(O)C(C)NC(=O)c2cnccn2)cc1,test_scaffolds
+Cc1cccc(CN(Cc2ccccn2)S(=O)(=O)N2CCCC2)c1,test_scaffolds
+CC(=O)N(Cc1ccco1)C(c1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
+CS(=O)(=O)NCCC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
+Cn1c(-c2ccc(N)cc2)nnc1-c1cccnc1,test_scaffolds
+Cc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
+CC1CN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)CO1,test_scaffolds
+COC(=O)C(CNC(=O)c1cccn1C)Oc1ccc(F)cc1,test_scaffolds
+CCS(=O)(=O)N1CCC2(CC1)COCCN(c1cccnc1)C2,test_scaffolds
+CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1F,test_scaffolds
+Cn1cc(C(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cn1,test_scaffolds
+O=S(=O)(Cc1c(F)cccc1Cl)NCc1cccnc1,test_scaffolds
+OCc1ccccc1OCCOc1ccc(F)c(F)c1,test_scaffolds
+CC(C)(C)OC(=O)N1CCc2nc(-c3ccccn3)ncc2C1,test_scaffolds
+CCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)C2CC2)n1,test_scaffolds
+Cc1nnnn1-c1cccc(NC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
+O=C(c1cnccn1)N1CCC2C1CC(=O)N2c1cccnc1,test_scaffolds
+CCc1cc2c(N3CCCC3CO)ncnc2s1,test_scaffolds
+Cc1ncsc1CCN(C)C(=O)C1Cc2ccccc2CN1,test_scaffolds
+CCCNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
+CC(O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,test_scaffolds
+CS(=O)(=O)NCC1CCCCN1C(=O)COc1ccccc1,test_scaffolds
+CCN(Cc1cccc(NC(=O)N2CCCCCC2)c1)C(C)=O,test_scaffolds
+CC(C)c1nc(CN(C)C(=O)COCC2CCCCO2)cs1,test_scaffolds
+CCOC(=O)c1cnc(SC2CCCCC2=O)nc1N,test_scaffolds
+O=C(Cc1ccc(F)cc1F)NCCOCc1ccccc1,test_scaffolds
+Cc1nnccc1NC(=O)N(C)CCc1cccs1,test_scaffolds
+Cc1ccc(NC(=O)NC2CCCCC2C)cc1S(C)(=O)=O,test_scaffolds
+Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1Cl,test_scaffolds
+O=C(NC1CCCCC1)c1[nH]nnc1Nc1ccccc1F,test_scaffolds
+CCOc1cccc(OCC(=O)c2cccn2C)c1,test_scaffolds
+CC(CO)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
+Cc1cc(C)cc(OCCN(C)C(=O)C2CC3CCC2O3)c1,test_scaffolds
+CCOc1ccccc1-n1nnnc1SCc1ccccc1C#N,test_scaffolds
+Cc1nc(SCC(=O)N2CCCC2)c(C#N)c(C)c1C,test_scaffolds
+Cc1noc(NC(=O)CNC(=O)c2ccc(F)cc2F)n1,test_scaffolds
+CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+CC(N1CCN(Cc2ccc(F)cc2F)CC1)C(F)(F)F,test_scaffolds
+OC1=Nc2c(cnn2Cc2ccco2)C(c2cccc(O)c2)C1,test_scaffolds
+CNC(=O)C(NC(=O)c1nccc2ccccc12)c1ccccc1,test_scaffolds
+COc1ccc(Cl)c2c(N(C)C)c(C#N)cnc12,test_scaffolds
+Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,test_scaffolds
+O=c1c2ccccc2nc(NCc2ccco2)n1-c1ccccc1,test_scaffolds
+CC(NS(=O)(=O)c1c(N)cc(Cl)cc1Cl)C1CC1,test_scaffolds
+Cc1nc(C2(NC(=O)c3ccncc3F)CCCC2)no1,test_scaffolds
+CN(C)c1cccc(-c2n[nH]c3cccc(N)c23)c1,test_scaffolds
+Cc1cc(C(=O)NCC(c2ccccc2)N2CCOCC2)on1,test_scaffolds
+NC(=O)C1CC(O)CN1C(=O)c1cnc2ccccc2c1,test_scaffolds
+CCC(CC)C1CCN(C(=O)c2cc(S(N)(=O)=O)c(C)o2)C1,test_scaffolds
+CC(=O)NC1CCCN(CC(=O)N2CCOCC2)C1,test_scaffolds
+O=C(CCCn1cnc2ccccc2c1=O)N1CCCCCC1,test_scaffolds
+NC(=O)CN(C(=O)Cn1cnc2ccc(F)cc2c1=O)C1CCCC1,test_scaffolds
+CNC(=O)c1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1,test_scaffolds
+Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2Cl)o1,test_scaffolds
+COc1cccc(CNC(=O)Cc2ccc(NC(C)=O)cc2)c1,test_scaffolds
+CCC(C)C(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
+CCC1CCCCC1NC(=O)c1ccnc(SC)c1,test_scaffolds
+Cc1cccc2c(CC(=O)NC(C)c3ccc(C#N)cc3)c[nH]c12,test_scaffolds
+O=C1CCc2cc(NC(=O)c3cnns3)ccc2N1,test_scaffolds
+O=S(=O)(c1cccs1)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
+CCS(=O)(=O)N1CCN(C(C(=O)OC)c2ccccc2)CC1,test_scaffolds
+Cc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
+Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccccn2)no1,test_scaffolds
+Fc1ccc(C(F)(F)F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
+CC(=O)c1cccc(OCC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
+CC(C)(C)CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
+CN(C(=O)CCn1c(=O)sc2ccccc21)c1ccccc1,test_scaffolds
+COC(=O)c1cc(OC)c(OC)cc1NC(=O)NC1CCCCC1,test_scaffolds
+Cc1cccc(-n2nnnc2SC(C(N)=O)c2ccc(F)cc2)c1,test_scaffolds
+Cc1ccc(OCCSc2nccc(=O)[nH]2)cc1,test_scaffolds
+CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccco3)cc21,test_scaffolds
+Cc1noc(C)c1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
+COc1ccc(C(=O)Nc2nncs2)cc1Br,test_scaffolds
+COc1cccc2sc(NC(=O)c3cnn(C(C)(C)C)c3)nc12,test_scaffolds
+CCn1c(C2CCCN2C(=O)CCCCOC)nc2ccccc21,test_scaffolds
+CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccco1)CC2,test_scaffolds
+CC(C)(C)C1CCC(NC(=O)c2ccncc2)CC1,test_scaffolds
+CN(Cc1cccc(Cl)c1)C(=O)C(O)c1ccccc1,test_scaffolds
+COC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
+Cc1ccc(C(=O)COC(=O)CC(C)c2cccnc2)cc1,test_scaffolds
+CNC(=O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
+CSc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
+COc1ccccc1N1CCN(C(=O)C(N)c2ccccc2)CC1,test_scaffolds
+COc1cc2[nH]cc(-c3coc(N)n3)c2cc1OC,test_scaffolds
+CC1CCN(S(=O)(=O)NCCc2cn3ccccc3n2)CC1,test_scaffolds
+CNS(=O)(=O)CCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
+CC(COc1cccc(F)c1)NC(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
+O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1ccncc1,test_scaffolds
+COCC(NC(=O)c1cnc2ccc(C)cn12)C1CC1,test_scaffolds
+CCc1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
+CC(=O)N1CCC(NC(=O)CCCc2nc(C)no2)CC1,test_scaffolds
+Cc1cccc(NC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1,test_scaffolds
+Cc1cc(C(=O)N2CC3OCC(=O)N(CC4CC4)C3C2)no1,test_scaffolds
+CCc1ccc(CNc2cccc(NC(=O)OC)c2)o1,test_scaffolds
+Cc1ncoc1C(=O)N1CCOc2ccc(Cl)cc2C1,test_scaffolds
+CCCCC1C(=O)N(C)CCN1C(=O)c1cccc2c1ccn2C,test_scaffolds
+COc1cc(OC)cc(-c2nnc3sc(-c4ccco4)nn23)c1,test_scaffolds
+O=C(NCCCN1CCOCC1)c1ccc(F)cc1F,test_scaffolds
+Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
+Cc1ccc(C)c(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
+CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccccc1,test_scaffolds
+O=C1CN(C(=O)NCc2ccccc2CN2CCOCC2)CCN1,test_scaffolds
+Cc1n[nH]c(=O)c(C(=O)Nc2cc(F)ccc2F)c1C,test_scaffolds
+Cc1cc(C(=O)N2CC(C)Sc3ccccc32)on1,test_scaffolds
+CC(C)N1CC(C(=O)N2CCN(CCn3cccc3)CC2)CC1=O,test_scaffolds
+Cc1ccc(F)cc1NC(=O)CCNC(=O)C1CCC(=O)N1,test_scaffolds
+O=C(Nc1ccc2c(c1)COC2)c1cccc(-c2ncn[nH]2)c1,test_scaffolds
+Cc1cnc(C(=O)N2CCCC2c2ccccc2Cl)cn1,test_scaffolds
+O=C(NCCc1cccc(F)c1)C1COc2ccccc2O1,test_scaffolds
+CCN(CC)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
+CCN(CC)C(=O)C1(NCc2ccc(OC)c(O)c2)CCCCC1,test_scaffolds
+C=C1C2(C(=O)N3CCC(COC)C3)CCC(C2)C1(C)C,test_scaffolds
+Cc1ccn2c(=O)cc(Cn3ncc4ccccc4c3=O)nc2c1,test_scaffolds
+CC(=O)N1CCC(C(=O)NC2CCc3ccccc32)CC1,test_scaffolds
+O=C(Cc1cccs1)N1CCN(CC(O)c2ccco2)CC1,test_scaffolds
+COc1ccc(N)cc1NC(=O)C(C)N1CCOCC1,test_scaffolds
+Cc1nc(-c2cccs2)c(CC(=O)NCC2CCCO2)s1,test_scaffolds
+FC(F)(F)c1nnc2ccc(NCCc3ccccc3)nn12,test_scaffolds
+NC(=O)CCn1cc(-c2ccc3ncccc3c2)cn1,test_scaffolds
+CS(=O)(=O)N1CCN(c2ncnc3c2NC(=O)CN3)CC1,test_scaffolds
+Cc1noc(COc2ccc(S(=O)(=O)c3ccccc3)cc2)n1,test_scaffolds
+OC(COc1ccc(F)cc1)CSc1ncnc2sccc12,test_scaffolds
+C=CCN(CC=C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
+O=C(CS(=O)(=O)c1ccccn1)Nc1cccc(Cl)c1Cl,test_scaffolds
+N#Cc1ccccc1S(=O)(=O)NCCc1nnc2ccccn12,test_scaffolds
+CCc1cccc(C)c1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
+COc1cccc(N2CCN(c3nc(C)cc(C)n3)CC2)c1,test_scaffolds
+COc1ccccc1CN(CC1CCCO1)C(=O)CNC(C)=O,test_scaffolds
+CC(CO)NC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
+CCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
+Cc1nnc(Sc2c(N)cc(C(=O)OC(C)C)cc2Cl)n1N,test_scaffolds
+Cc1ccc(S(C)(=O)=O)cc1NCc1ccoc1,test_scaffolds
+CC1CN(C(=O)c2cccnc2)C(c2ccccc2)CN1,test_scaffolds
+CCn1cc(C2CCN(Cc3n[nH]c(=O)[nH]3)CC2)cn1,test_scaffolds
+CC(=O)N1CCc2ccc(NC(=O)C3CCCC3)cc2C1,test_scaffolds
+CCOCc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
+COCc1ncc(C(=O)Nc2ccccc2OC)c(N)n1,test_scaffolds
+CC(C)(C)n1ncn(Cc2nc(C(F)(F)F)cs2)c1=O,test_scaffolds
+CC(c1cc(F)ccc1F)N(C)CC(=O)Nc1nncs1,test_scaffolds
+CNS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
+Fc1ccccc1CCNCc1ncc(-c2ccc[nH]2)s1,test_scaffolds
+O=C(NCC#CCOc1cccc2cccnc12)C1CCC1,test_scaffolds
+Cc1nc(C)c(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)s1,test_scaffolds
+COc1ccccc1CC(=O)NCc1ccccc1CO,test_scaffolds
+CCc1sc(-c2ccc(OC)c(OC)c2)cc1CO,test_scaffolds
+Cc1nccc(C2CC3CN(Cc4csc(C)n4)CC3O2)n1,test_scaffolds
+Cc1cccc(C(=O)Nc2ccc(Oc3ccc4nnnn4n3)cc2)c1,test_scaffolds
+O=S(=O)(Oc1ccc(F)cc1Cl)c1cn[nH]c1,test_scaffolds
+N#Cc1cc(S(=O)(=O)N2CCC(n3cncn3)CC2)ccc1F,test_scaffolds
+CC1CCN(C(=O)COc2cccc(C(N)=O)c2)C(C)C1,test_scaffolds
+CCC(C)NC(=O)NCCc1cccc2cccnc12,test_scaffolds
+COc1ncccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
+CCSc1cc(C(=O)OCc2nc(-c3ccsc3)no2)ccn1,test_scaffolds
+COc1ccc(N)cc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
+CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCOCC1,test_scaffolds
+CCc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)NC)c2c1,test_scaffolds
+CN(CCOc1ccccc1)C(=O)CCc1nc2ccccc2[nH]1,test_scaffolds
+CC(C)C(=O)N1CCN(Cc2ccncc2)CC2(CC(=O)N(C)C2)C1,test_scaffolds
+CCN(Cc1ccc(OC)c(F)c1)Cc1nc(N)nc(N)n1,test_scaffolds
+CC(C)(C)CC(=O)NCC(=O)Nc1nc(-c2cccc(O)c2)cs1,test_scaffolds
+CC(=O)N1CCc2cc(NCc3ccc(-n4cncn4)cc3)ccc21,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
+Cc1cc(SCc2nnnn2C2CC2)nc2ccccc12,test_scaffolds
+CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
+CNC(=O)C1CN(Cc2nc(-c3ccccc3)no2)CCO1,test_scaffolds
+O=C(Nc1cccc(N2CCCCC2=O)c1)c1cc(F)ccc1F,test_scaffolds
+CN(C(=O)CN(Cc1cscn1)c1ccccc1)C1CC1,test_scaffolds
+Cc1c(Br)cccc1COC(=O)c1ccc(=O)n(C)n1,test_scaffolds
+CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
+COc1ccc(C(C#N)N2CCN(C(=O)CN(C)C(C)=O)CC2)cc1,test_scaffolds
+Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
+CCC(C)NC(=O)CCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
+CC(C)n1cc(N2CC(C(=O)NCc3cccnc3)CC2=O)cn1,test_scaffolds
+COCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+Cc1cc2nnnn2c(NS(=O)(=O)c2ccccc2)n1,test_scaffolds
+O=C(Nc1ccccn1)N(Cc1ccccc1)C1CC1,test_scaffolds
+NS(=O)(=O)CCN1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
+CC(=O)NCC1CCCN(C(=O)C(C)Oc2ccc(C)cc2)C1,test_scaffolds
+CCCCNC(=O)C1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
+CC1CN(CC(=O)c2c[nH]c3ccccc23)CC(C)O1,test_scaffolds
+Cn1nccc1CNC(=O)c1ccc(Cl)cc1N,test_scaffolds
+CCC(=O)N1CCc2cc(-c3csc(-c4ccco4)n3)ccc21,test_scaffolds
+COc1ccc(-c2n[nH]cc2-c2cnc3ccccc3n2)cc1,test_scaffolds
+CC(NC(=O)c1cccc2ccnn12)c1nc2c(s1)CCCC2,test_scaffolds
+Cc1nc(C#N)c(C#N)nc1CSc1ccccn1,test_scaffolds
+COc1cc(NC(=O)Cn2ccnc2-c2ccccn2)cc(OC)c1,test_scaffolds
+CC(C)(C)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
+O=c1c2ccccc2nnn1Cc1cccc(F)c1,test_scaffolds
+CC(Cn1cncn1)NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
+Cc1ccccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
+O=C(c1cscn1)N1CCC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
+NC(=O)C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)C1,test_scaffolds
+CC(Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2,test_scaffolds
+Cc1cc(=O)c(N)cn1-c1ccccc1C(F)(F)F,test_scaffolds
+O=C(NCC(CO)Cc1ccco1)c1c[nH]nc1-c1cccc(F)c1,test_scaffolds
+O=C(NCCC(=O)N1CCCC1)c1cccc(F)c1,test_scaffolds
+Cc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1C(N)=O,test_scaffolds
+COC(=O)C1CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
+COc1cc(CO)cc(OC)c1OCc1ncon1,test_scaffolds
+CCOC(=O)C1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
+CC1CN(CC(=O)Nc2cc(N)ccc2Cl)CC(C)O1,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)NC1CCCCC1O,test_scaffolds
+COc1ccc(C)cc1-n1cnnc1Cn1ccnc1,test_scaffolds
+O=C(c1ccoc1)N1CCC(CCOc2ccccc2F)CC1,test_scaffolds
+COC(=O)c1cc(F)ccc1COC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
+Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C(N)=O,test_scaffolds
+N#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1,test_scaffolds
+O=C(CCCOc1cccc2cccnc12)n1ccnc1,test_scaffolds
+C=CCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
+O=C(Nc1cccc2c1NCCC2)c1ccccc1,test_scaffolds
+Cc1ccc(CNC(=O)c2snc(C(=O)NCC3CC3)c2N)cc1,test_scaffolds
+Nc1ccc(-c2csc(Cc3cccnc3)n2)cc1,test_scaffolds
+Cc1cccc(CN(C(=O)Nc2ccccn2)C2CC2)c1,test_scaffolds
+Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
+Cc1cnc(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)s1,test_scaffolds
+C#CCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+CC(NC(=O)NC(CO)c1ccccc1)c1cccc(C#N)c1,test_scaffolds
+N#Cc1ccc(N2CCN(c3ncccn3)CC2)c(C(F)(F)F)c1,test_scaffolds
+Cc1nnc(SCC(O)c2ccccc2)n1-c1ccccc1,test_scaffolds
+COc1ccc(NC(=O)NCC(OC)c2cccc(OC)c2)cc1,test_scaffolds
+Cc1nn(-c2ccccc2Cl)c2c1C(CC#N)CCC2,test_scaffolds
+COc1ccc(-n2ncc3c2CCCC3NC(=O)C2CCCO2)cc1,test_scaffolds
+Cc1ccc(OC(=O)c2nc3nccc(C)n3n2)c(C)c1,test_scaffolds
+Cn1cc(NC(=O)Nc2ccccc2SCC(F)(F)F)cn1,test_scaffolds
+CC1(C(=O)NC(C2CC2)C2CC2)CC1(Cl)Cl,test_scaffolds
+CCOC(=O)C1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
+COc1cccc(CN2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
+CCOC(=O)c1c(C)oc2nc(CN3CCOCC3)nc(N)c12,test_scaffolds
+O=C(CCCc1ccccc1)Nc1nnc(C2CCC2)s1,test_scaffolds
+N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCO3,test_scaffolds
+CS(=O)(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
+CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCC(C)C3)c2)nc1,test_scaffolds
+O=C(Nc1ccccc1F)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
+CC(=O)N1CCCC(c2cccc(-c3ccccc3C)n2)C1,test_scaffolds
+CNC(=O)c1ccc(CN(C(=O)c2cnc(C)cn2)C2CC2)cc1,test_scaffolds
+CS(=O)(=O)N1CCCC(NC(=O)Nc2cccc(F)c2)C1,test_scaffolds
+Brc1ccc(-n2nnc3ccccc32)cc1,test_scaffolds
+Cc1cc(C)cc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
+COc1ncc(C(=O)Nc2ccc(F)cc2F)c(C)n1,test_scaffolds
+CC(C)(CNC(=O)C1CC1(Cl)Cl)N1CCOCC1,test_scaffolds
+CCOCC1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1,test_scaffolds
+O=C(Cc1ccccc1O)Nc1ccc(-c2nnco2)cc1,test_scaffolds
+COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1OC,test_scaffolds
+O=C(CSc1cn[nH]n1)NCc1ccc2c(c1)OCO2,test_scaffolds
+Cc1c(C(=O)OCc2ccccc2)cnc2c(C#N)cnn12,test_scaffolds
+CCN(Cc1cccc(F)c1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
+CC(=O)C(C)c1nc2cc(Br)ccc2o1,test_scaffolds
+Cn1c(C2CC2)nc2cc(NC(=O)CCN3CCCC3=O)ccc21,test_scaffolds
+Cc1cc(N)nc(SCC(=O)N2CCCCC2C)n1,test_scaffolds
+CC(=O)c1ccc(NC(=O)N(CCO)CCc2ccccc2)cc1C,test_scaffolds
+COc1cc(CO)ccc1OCCOc1ccccc1,test_scaffolds
+CC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCOC3)ccc21,test_scaffolds
+COc1ccc(OC)c(COC(=O)C2CC2C)c1,test_scaffolds
+N#Cc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
+Cc1cc(C)nc(-n2cc(C(=O)OCc3ccoc3C)c(C)n2)n1,test_scaffolds
+COCC1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1,test_scaffolds
+CC(=O)Nc1ccc(O)c(C(=O)NCC2=CCCCC2)c1,test_scaffolds
+CC(C)Oc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
+COc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
+COC(=O)C1C(=O)N(C)S(=O)(=O)c2ccsc21,test_scaffolds
+Nc1cc(-c2cccc(F)c2)nn1S(=O)(=O)Cc1ccccc1,test_scaffolds
+O=C(c1csnn1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
+COc1ccc(F)c(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
+Cc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1C,test_scaffolds
+Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1,test_scaffolds
+CCOC(=O)c1cnc2cc(F)cc(F)c2c1N,test_scaffolds
+CC(=O)N1CCC(NC(=O)NCC2CC=CCC2)CC1,test_scaffolds
+Brc1cnn2cc(-c3ccccc3)cnc12,test_scaffolds
+O=C(N1CCCC1)N1CCC2(CC1)CC(OCc1ccccn1)CO2,test_scaffolds
+N#CCCN(C1CC1)S(=O)(=O)CCc1ccncc1,test_scaffolds
+COC(=O)c1cccc(C(=O)NCCc2c(C)nn(C)c2C)c1,test_scaffolds
+CN(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
+CCC(NC(=O)N(CC(C)C)C1CC1)c1ccc2c(c1)OCCO2,test_scaffolds
+Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CC(C)(C)C)CC1,test_scaffolds
+CN(CCc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCO2,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1ccc(S(C)=O)cc1,test_scaffolds
+Cc1cc(Cl)ccc1NC(=O)N(CCO)C1CC1,test_scaffolds
+CCC(C)C(NC(=O)CSc1nc2ccccc2o1)C(N)=O,test_scaffolds
+COC(C)(C)c1noc(-c2csc(-c3ccsc3)n2)n1,test_scaffolds
+CN(CC(O)C1CC1)C(=O)CCc1cc(Br)cs1,test_scaffolds
+O=C(CCNC(=O)c1cccs1)OCC#Cc1ccccc1,test_scaffolds
+Cc1ccc2ncc(CN3CCCCC3C(=O)N3CCOCC3)n2c1,test_scaffolds
+Cc1nc2ccccc2n1CCCOC(=O)c1cc(C(C)C)[nH]n1,test_scaffolds
+CC(NC(=O)c1ccco1)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
+CCOc1cc2c(cc1CNc1ccc3nnnn3n1)OC(C)C2,test_scaffolds
+COc1cccc(N2CCC(C(=O)NCC3CCCO3)C2=O)c1,test_scaffolds
+CCOc1ccccc1N1CC(C(=O)Nc2cccc(O)c2)CC1=O,test_scaffolds
+Cc1csc(=O)n1CC(=O)Nc1cccc(F)c1,test_scaffolds
+O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCCC1,test_scaffolds
+CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc2cccnc12,test_scaffolds
+O=C(CNC(=O)C1CSc2ccccc2O1)NCc1ccccc1,test_scaffolds
+CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
+CN(Cc1ccc(Cl)cc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
+O=C(NCCOCC1CC1)C1CC1c1ccc(F)cc1F,test_scaffolds
+CC1(C)C(=O)NCCN1Cc1cnc2ccc(Br)cn12,test_scaffolds
+Cc1nc(COc2ccc(C(=O)NCCC(C)C)cc2)no1,test_scaffolds
+COc1ccc(C2=CC(c3cccs3)=NC(=O)C2C#N)cc1,test_scaffolds
+CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
+CCn1nc(C)c(CN2CCN(C(=O)CCC(C)C)CC2)c1C,test_scaffolds
+O=C(c1ccc2ccccc2n1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
+CC1(NC(=O)c2ccc(F)c(-n3cccn3)c2)CCC1,test_scaffolds
+CCc1nnc(CN2CCOc3nc(C)ccc32)n1C,test_scaffolds
+CCn1nc(C)c(Cl)c1C(=O)NCc1cccnc1,test_scaffolds
+CCOCc1ccccc1CNC(=O)NC(C)c1ccccc1,test_scaffolds
+O=C(CCC(=O)c1cccs1)OC1CCOC1=O,test_scaffolds
+CC(C)(NC(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1,test_scaffolds
+COc1cc(OC)cc(C(=O)NCCC(=O)Nc2cccnc2)c1,test_scaffolds
+O=C(Cc1ccc(F)cc1F)NCCCc1nnc2ccccn12,test_scaffolds
+Cc1nn(C)c2c(NC(C)c3ccccc3)ncnc12,test_scaffolds
+CC(=O)Nc1ccc(CN2CCOC(Cn3ccnc3)C2)cc1,test_scaffolds
+c1cnc(N2CCCC(Nc3ncnc4ccccc34)C2)nc1,test_scaffolds
+CN(Cc1cc(Br)cs1)C(=O)c1ccncc1F,test_scaffolds
+CC(C)(C)C(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
+O=C(Nc1cnc2n1CCCC2)c1csc(Cc2ccccc2)n1,test_scaffolds
+Cn1nc(-c2ccccc2Cl)cc1C(=O)Nc1ccncc1,test_scaffolds
+NC(=O)c1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1,test_scaffolds
+CC(=O)N(C)Cc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
+Cc1nc2cc(NC(=O)CCCCNC(N)=O)ccc2o1,test_scaffolds
+O=C(CNC(=O)c1cnn2ncccc12)NC1CCCC1,test_scaffolds
+CCn1nnc2cc(C(=O)N3CCN(c4nccs4)CC3)ccc21,test_scaffolds
+C#CC(OC(=O)c1occc1Br)C1CC1,test_scaffolds
+Nc1nc(-c2cccnc2)ccc1C(=O)Nc1nccs1,test_scaffolds
+Cc1ccc2cc(C(=O)N3CCC(C(N)=O)c4ccccc43)ccc2n1,test_scaffolds
+CC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
+O=C(c1csnn1)N1CCC(Oc2ccccc2)CC1,test_scaffolds
+N#CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,test_scaffolds
+Cn1c(SCCOc2cccc(Cl)c2)nnc1C1CC1,test_scaffolds
+Cc1cc(C)c(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)c(=O)[nH]1,test_scaffolds
+C=CCn1ncc(CN2CC(=O)N(c3ccccc3C)CC2C)c1C,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(F)c2)c1C,test_scaffolds
+CNc1nc(-c2c3c(nn(C)c2=O)CCC(C)C3)cs1,test_scaffolds
+O=C(NC1(C(=O)N2CCCCC2)CCCC1)c1ccco1,test_scaffolds
+Cc1nc(C(=O)N(C)C)ccc1C(=O)NCC(C)c1cccs1,test_scaffolds
+Cc1ncsc1CNC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
+CCS(=O)(=O)N(C)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+O=C(Nc1ccccc1C(=O)Nc1cccc(F)c1)c1ccco1,test_scaffolds
+O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
+COCC1CN(Cc2nccs2)Cc2nnn(C)c21,test_scaffolds
+O=C1c2ccccc2S(=O)(=O)N1CCCOc1ccccc1,test_scaffolds
+COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1OC,test_scaffolds
+O=C(Nc1nncs1)c1cc(F)c(F)c(F)c1F,test_scaffolds
+Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c1C(=O)CCC2,test_scaffolds
+CCCN(CC1CC1)C(=O)Cc1cc(=O)oc2cc(OC)ccc12,test_scaffolds
+Cc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
+CS(=O)(=O)c1ccc(NC(=O)N(CC(F)F)C2CC2)cc1,test_scaffolds
+COc1ccc(Br)cc1-c1cnncc1N,test_scaffolds
+Cc1ccc(C(=O)NC2CCCC(OCC(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
+CCSc1nnc(NC(=O)C(c2ccccc2)n2cccc2)s1,test_scaffolds
+Cc1ccc(C)c(C(=O)CCC(=O)N=c2[nH]nc3cc(C)ccn23)c1,test_scaffolds
+Cc1cc(C)n(-c2ccc(C(=O)NCCCCc3ccccn3)cc2)n1,test_scaffolds
+CCc1sc(C(=O)Nc2cccnc2-n2ccnc2C)cc1C,test_scaffolds
+Nn1c(SCC(=O)Nc2nccs2)nncc1=O,test_scaffolds
+CCN(Cc1nc(-c2ccccc2)cs1)CC(C)C#N,test_scaffolds
+O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNC1=O,test_scaffolds
+O=C(NCCc1nc2ccccc2s1)c1ccc(-n2ccnc2)nc1,test_scaffolds
+O=C(Nc1ccc(C(=O)N2CCc3nocc3C2)cc1)c1cccnc1,test_scaffolds
+CCOC(=O)c1ccc(NCc2ccc(-n3cccn3)nc2)nc1,test_scaffolds
+O=S1(=O)CCCN1c1ccc2c(c1)OCCO2,test_scaffolds
+Cc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c(C)c1,test_scaffolds
+COc1ccc(NC(=O)N(CCCCO)C2CC2)cc1C,test_scaffolds
+Cc1noc(C)c1C(=O)n1ccc(-c2cccs2)n1,test_scaffolds
+COCC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1,test_scaffolds
+CNC(=O)c1cc(NC(=O)N2CCCCCC2)ccc1F,test_scaffolds
+Cc1ccccc1C(N)c1nccn1-c1ccccc1,test_scaffolds
+O=C(NCc1csc(C2CC2)n1)NCC1COc2ccccc2C1,test_scaffolds
+Cc1cc(=O)[nH]c2cc(NC(=O)c3c[nH]c4ccccc34)ccc12,test_scaffolds
+Nc1cccn2cc(-c3ccc4c(c3)CC(=O)N4)nc12,test_scaffolds
+CC(C)Oc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
+O=C(COc1ccc2ccccc2c1)NCCC(O)c1ccco1,test_scaffolds
+NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2,test_scaffolds
+CC(C)Oc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
+CC(NCc1ccccn1)C(=O)N1CCc2ccccc21,test_scaffolds
+CNC(=O)c1cc(NC(=O)N2CC=C(C)CC2)ccc1OC,test_scaffolds
+CN(C)S(=O)(=O)N(Cc1ccco1)c1ccc(F)cc1,test_scaffolds
+Cc1cc(NC(=O)Cc2noc3ccccc23)sn1,test_scaffolds
+OCCCn1c(-c2cccs2)cn2c3ccccc3nc12,test_scaffolds
+Cc1c(Cl)cccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
+Cc1ccc(C)c(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
+CC(NC(=O)c1cc2ccccc2o1)C(O)c1ccc(F)cc1,test_scaffolds
+CC(CNC(=O)NCC1CN2CCCC2CO1)Cc1cccs1,test_scaffolds
+Nc1c(-c2cccnc2)noc1C(=O)Nc1ccc(F)cc1,test_scaffolds
+NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1,test_scaffolds
+COCCc1ccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)cc1,test_scaffolds
+C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCOCC2)c1,test_scaffolds
+COCCN1CCCC2(CCN(c3nc(C)c(C)cc3C#N)C2)C1=O,test_scaffolds
+Cc1ccccc1C(C#N)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
+COc1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,test_scaffolds
+CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1F,test_scaffolds
+O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CCC1,test_scaffolds
+Cc1ccccc1COC1CCN(C(=O)Nc2cnccc2C)CC1,test_scaffolds
+Cn1c(=O)n(C)c2cc(NC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
+Cc1c(-c2ccn[nH]2)sc2nc3ccccc3n12,test_scaffolds
+CN(C(=O)c1cnc(Cc2ccc(F)cc2)s1)c1nccs1,test_scaffolds
+CSc1nc2nc(Cc3ccccc3)[nH]c(=O)c2n1C,test_scaffolds
+CN(CCOCc1ccccc1)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
+CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1F,test_scaffolds
+CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
+CCN1CCc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)c2C1,test_scaffolds
+O=C(NCc1cc[nH]n1)N1CCC(COC2CCCC2)CC1,test_scaffolds
+O=C1CCCN1c1ccc(C(=O)N2CCc3ccccc32)cc1,test_scaffolds
+CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)C1CCCC1,test_scaffolds
+Cc1nc(Cn2c(-c3ccccn3)noc2=O)cs1,test_scaffolds
+N#CC(NC(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,test_scaffolds
+CCc1ccc(C(=O)CCC(=O)NC(C)c2ccncc2)cc1,test_scaffolds
+CCOC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
+O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1cccs1,test_scaffolds
+CC(c1ccco1)N(C)C(=O)c1cccc2ncccc12,test_scaffolds
+CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)c1ccccc1,test_scaffolds
+COc1ccc2c(c1)CCc1c(C(=O)N3CCN(C)CC3)noc1-2,test_scaffolds
+CCc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
+CCC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
+CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1,test_scaffolds
+Cc1cccnc1NC(=O)c1ccc(-c2cnco2)cc1,test_scaffolds
+CCN(CC)C(=O)CN(C)C(=O)c1cccc2ncccc12,test_scaffolds
+CC1CCN(c2ncnc(NCC3CCCO3)c2N)CC1,test_scaffolds
+CCc1nnc(NC(=O)c2ccc(N(C)CC)cc2)s1,test_scaffolds
+CN(C)c1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
+O=C(NCc1ccccn1)C1CCN(c2ccccc2)C1=O,test_scaffolds
+CN(Cc1cnn(-c2ccccc2)c1)C(=O)Cc1ccsc1,test_scaffolds
+O=C(NCCCN1CCOCC1)c1ccccc1F,test_scaffolds
+N#Cc1cc(NC(=O)CCOc2ccccc2)ccc1F,test_scaffolds
+COCCN(Cc1ccccc1)C(=O)Cc1ccccc1O,test_scaffolds
+CSc1sc(NC(=O)c2cccc(-n3cncn3)c2)nc1C,test_scaffolds
+CCOC1CCN(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
+COc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1,test_scaffolds
+CC(C)Nc1cccc(CNC(=O)CN2CCCCC2=O)c1,test_scaffolds
+O=C(C1CCC1)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
+Cc1noc(C2CCN(C(=O)CCCOCc3ccccc3)CC2)n1,test_scaffolds
+Cc1nnc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)s1,test_scaffolds
+Cc1ccccc1-n1cc(C(=O)Nc2nc(C(C)C)nn2C)cn1,test_scaffolds
+O=C(Cc1cn2cc(Br)ccc2n1)N1CCNCC1,test_scaffolds
+CC(C(=O)N(C)CC(=O)NCC1CCCO1)n1cccn1,test_scaffolds
+COc1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)cc1OC,test_scaffolds
+CC(C)(C)c1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
+O=C(Nc1ccncc1)c1cnc2c(Cl)cccc2c1O,test_scaffolds
+N#CC(C(=O)C1CCCC1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
+CCn1c(=O)[nH]c2nc(SCc3ccccc3Cl)ncc2c1=O,test_scaffolds
+COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1C,test_scaffolds
+Cc1ccc(C)c(NC(=O)CCNC(=O)c2cc(C(C)C)nn2C)c1,test_scaffolds
+Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1,test_scaffolds
+COc1cccc(Cl)c1-c1nc(NC(C)=O)nc(NC(C)=O)n1,test_scaffolds
+Cc1ccc(C)c(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1,test_scaffolds
+Cc1cc(C)n(C2CCCN(C(=O)C(C)OCc3ccccc3)C2)n1,test_scaffolds
+CC(C)OCCCNC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
+Cc1cnc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)cn1,test_scaffolds
+CC(OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1,test_scaffolds
+CSc1cc(C(=O)Nc2cccc(N3CCOCC3)c2)ccn1,test_scaffolds
+O=C(OCc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1,test_scaffolds
+CCC(C)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+O=C(OCc1nncn1C1CC1)c1cccc(F)c1F,test_scaffolds
+O=C(NCCCn1cccn1)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
+CNC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
+Cn1nc(C(=O)NCc2ccccc2)cc1OCC(=O)N1CCCC1,test_scaffolds
+Cc1cc(C(=O)N2CCCC3(CNC(=O)O3)C2)c2c(C)nn(C)c2n1,test_scaffolds
+COC(=O)C(c1ccccc1)N1CCOc2cccc(N)c21,test_scaffolds
+Cc1ccc(CN(C(=O)NCCNc2ncccn2)C(C)C)s1,test_scaffolds
+O=C(Nc1ccc(F)cc1F)c1ccc2cc[nH]c2c1,test_scaffolds
+Cc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
+CC(NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1,test_scaffolds
+COc1ccccc1-c1c(C)c(C)nc(N)c1C#N,test_scaffolds
+Cc1nc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)c2)cs1,test_scaffolds
+Cc1ccc2c(c1)N(CCCC(=O)NCc1ccccc1)C(=O)CO2,test_scaffolds
+Cc1ccccc1C1CCN(C(=O)c2cccc(C(N)=O)c2)CC1,test_scaffolds
+CSc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
+Cc1cc(C)cc(C(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
+COC(=O)c1ccc2oc(C(=O)NCC(C)(C)C)nc2c1,test_scaffolds
+CC1CCc2c(C(=O)Nc3ccc4c(c3)CC(=O)N4)csc2C1,test_scaffolds
+Cc1n[nH]c(C)c1Cc1nncn1-c1ccc(Cl)cc1,test_scaffolds
+COc1cccc(OC)c1C(=O)NCC(O)c1sccc1C,test_scaffolds
+CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)C1CCCO1,test_scaffolds
+CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
+CN(C)c1ccc2oc(C(=O)NCC(C)(C)C)nc2c1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)NCC(C)CCO,test_scaffolds
+CCCc1nc(CSc2nc(C)nc(C)c2C(C)=O)cs1,test_scaffolds
+c1ccc(N2CCCC2c2cncc(CN3CCOCC3)n2)cc1,test_scaffolds
+Cc1cnc(C)c(N2Cc3cnc(CC(C)C)nc3C2)n1,test_scaffolds
+Cc1cc(C)nc(C(C#N)C(=O)c2scnc2C2CC2)n1,test_scaffolds
+CS(=O)c1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N(C)C,test_scaffolds
+Nc1ccc2c(c1)N(C(=O)c1cccc(Cl)c1)CCC2,test_scaffolds
+O=C(Nc1ccncc1)c1cnc2c(C(F)(F)F)cccc2c1O,test_scaffolds
+CC1COCCN1C(=O)C1(c2ccc(Br)cc2)CC1,test_scaffolds
+Cc1ccoc1C(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1,test_scaffolds
+COc1ccccc1N1CCN(C(=O)Nc2cnn(C)c2)CC1,test_scaffolds
+Cc1nnc(CNC(=O)C2CN(c3nc4c(F)cccc4s3)C2)o1,test_scaffolds
+O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
+CC(C)NC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
+CCC1CCCCN1C(=O)C(C)Sc1nc(C)cs1,test_scaffolds
+CCCc1nc(CSc2c(N)cccc2Cl)no1,test_scaffolds
+Cc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c(C)c1,test_scaffolds
+COCc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
+CCCc1cc(CNC(=O)c2cccc(N3CCCC3=O)c2)on1,test_scaffolds
+CC(=O)NC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
+Cc1nn(C)c(Oc2cccnc2)c1NC(=O)c1ccnn1C,test_scaffolds
+CC1CN(C2CCN(c3ncccc3Cl)CC2)CCO1,test_scaffolds
+CCOc1ccc(OCC)c(NC(=O)NC2CC2)c1,test_scaffolds
+CCOc1ccc(C#N)cc1NCc1nc(-c2cccs2)no1,test_scaffolds
+CC1CN(C(=O)c2cc3ccccc3oc2=O)c2ccccc21,test_scaffolds
+Cc1cc(NC(=O)CNc2cccc3c2CN(c2ccccn2)C3)on1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
+CCOC(=O)c1cccc2ncn(-c3ccc(CC(=O)OC)cc3)c12,test_scaffolds
+N#CCCN(Cc1ccccn1)Cc1ncccc1C(F)(F)F,test_scaffolds
+CNC(=O)C1CCCN1C(=O)CNC(=O)Nc1ccc(F)cc1F,test_scaffolds
+Cc1ccc2nc(C(=O)NCc3ccnc(C)c3)cn2c1,test_scaffolds
+CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1cnn(C)c1,test_scaffolds
+COCCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
+CCCc1nnc2sc(NC(=O)COc3ccc(C)cc3)nn12,test_scaffolds
+Cc1ccc(NCC(=O)NCc2ccco2)cc1Br,test_scaffolds
+CCN(CC)C(=O)CNC(=O)Nc1cccc2cccnc12,test_scaffolds
+CCN(Cc1noc(C)n1)C(=O)c1cccc(-c2ccc(O)cc2)c1,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(C(=O)NC)c1,test_scaffolds
+O=C1CCCc2oc(=O)c(NCc3ccc(Cl)cc3)cc21,test_scaffolds
+Cc1cc(C)n(C)c(=O)c1C(=O)NCCc1cnc2ccccn12,test_scaffolds
+CC(C)(O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+Cc1ccc(-c2ccncc2N)cc1Br,test_scaffolds
+Cc1ccnc(Nc2nc(-c3ccncc3)cs2)c1,test_scaffolds
+O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)OCC1CCCO1,test_scaffolds
+Cn1nc(-c2ccccc2)c2c1CC1CN(Cc3nccs3)CC21,test_scaffolds
+CCOc1ncccc1CN(C)C(=O)c1ccnn1CC,test_scaffolds
+O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1,test_scaffolds
+Cc1ccc(F)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
+O=S(=O)(Nc1ncn(Cc2ccccc2)n1)c1ccc(Cl)cc1,test_scaffolds
+COc1ccc(CNC(=O)c2cnn3nc(C)[nH]c23)cc1OC,test_scaffolds
+CCn1ccc(C(=O)N2CCCC(CCC(=O)N(C)C)C2)cc1=O,test_scaffolds
+Cc1ccsc1CN(C)C(=O)c1cc(C2CC2)on1,test_scaffolds
+NC(=O)Nc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
+COc1cccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
+CC1CN(C(=O)Cc2ccc(F)cc2Cl)CC1(O)C1CC1,test_scaffolds
+c1ccc(-c2nccc(N3CCN(Cc4cccnc4)CC3)n2)cc1,test_scaffolds
+O=C(Nc1cc(F)ccc1Cl)c1ccc(-n2cncn2)cc1,test_scaffolds
+Cc1cccc(-c2nc(CN3CCOC(C)C3)no2)c1,test_scaffolds
+Cc1ccc(C)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
+CCc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
+CC1CCN(C(=O)C(C)n2cncn2)c2cc(Cl)ccc2S1,test_scaffolds
+Cc1ccc(-c2ncc(CN(C)C(C)CC#N)s2)o1,test_scaffolds
+O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)NC1CCOCC1,test_scaffolds
+O=C(c1cnn(C(=O)C2CC2)c1)c1cc(Cl)ccc1O,test_scaffolds
+CNC(=O)c1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1,test_scaffolds
+Cc1ccc(-c2csc(SCC(=O)Nc3nncs3)n2)cc1,test_scaffolds
+CC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
+COc1cccc2c1CCC2NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
+Cc1ccc(Cl)c(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
+Cc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
+CCc1nc(COc2cc(C(N)=O)ccc2C)no1,test_scaffolds
+CCC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1,test_scaffolds
+O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N1CCNCC1,test_scaffolds
+COCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
+N#Cc1cccnc1N1CCC2(CCCN(CCO)C2=O)C1,test_scaffolds
+COCCN(CC(F)(F)F)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
+COC(=O)CN(CC1CCCO1)CC1CCCO1,test_scaffolds
+COc1ccccc1CNC(=O)c1n[nH]nc1Nc1ccccc1,test_scaffolds
+Cc1cc(-c2coc3cccc(Br)c23)no1,test_scaffolds
+COc1ccc(OC)c(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
+O=S(=O)(NCCc1nnc2ccccn12)c1ccc(F)cc1F,test_scaffolds
+COCC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1,test_scaffolds
+CC1CCCCN1C(=O)C1CCC(=O)N(C)C1c1cccc(F)c1,test_scaffolds
+CCC(C)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
+CC(C)(C)c1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O,test_scaffolds
+CCOC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
+CCOC(=O)c1cnc(SC)nc1NC(=O)c1ccccc1,test_scaffolds
+CN(Cc1ccccc1)CC(C)(O)c1ccc2c(c1)OCCO2,test_scaffolds
+CN(Cc1cnn(Cc2ccccc2)c1)C(=O)COc1ccccc1,test_scaffolds
+CC1COCCN1C(=O)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
+O=C(Nc1ccn(CCc2ccncc2)n1)c1c(F)cccc1Cl,test_scaffolds
+CC(=O)NCCCN(C)c1nc2ccccc2cc1CO,test_scaffolds
+O=C(Nc1cc(Cl)ccc1O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
+CC(=O)NC1CCCN(C(=O)COc2cc(Cl)cc(Cl)c2)C1,test_scaffolds
+O=C(Nc1nnc2n1CCCS2)c1ccccc1C(F)(F)F,test_scaffolds
+CCCCN(C)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
+CC(C)(C)OC(=O)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,test_scaffolds
+O=C(NCc1nnc2n1CCCC2)c1ccnc(OC2CCC2)c1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCCCC1,test_scaffolds
+COC(=O)C1(CNCc2nc3c(s2)CCC3)CCOCC1,test_scaffolds
+Cc1cc(NCc2ccc(C#N)cc2)n2nc(C)cc2n1,test_scaffolds
+Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)s1,test_scaffolds
+CCC(C)(C#N)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+c1cc(Cn2cccn2)cc(-c2nc(C3CC3)n[nH]2)c1,test_scaffolds
+Cc1ccc(Cl)c(OCC(=O)Nc2nncs2)c1,test_scaffolds
+CN(C)c1cccc(C(=O)N2CCC(C(=O)c3cccnc3)CC2)c1,test_scaffolds
+CCCNC(=O)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
+COc1cc2c(c(OC)c1)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
+COC(=O)c1cnc2cc(OC)ccc2c1Cl,test_scaffolds
+CC(=O)Nc1ccccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
+Cc1ccccc1-c1nnn(CC(=O)N2CCOC3CCCCC32)n1,test_scaffolds
+COC(=O)Nc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
+Cc1csc(NC(=O)NCCc2nnc3n2CCCCC3)n1,test_scaffolds
+CCN(CC)C(=O)CN(C)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
+CCn1cnnc1C1CCN(C(=O)c2cc(C)cc(C)c2)CC1,test_scaffolds
+Cc1cc[nH]c(=O)c1C(=O)OCC(=O)Nc1cccc2ccccc12,test_scaffolds
+O=C(COc1cccc(Cl)c1)N1CCC(CO)CC1,test_scaffolds
+CCCCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
+Cc1[nH]c2c(c1C(=O)N(C)Cc1nncn1C(C)C)C(=O)CCC2,test_scaffolds
+Cc1cccc(C(=O)NCc2nnc(-c3ccc(C)nc3)o2)c1,test_scaffolds
+COc1ccc(OC)c(S(=O)(=O)N2CCCC2C#N)c1,test_scaffolds
+Cc1nc2cc(NC(=O)c3sc(C)nc3C)ccc2o1,test_scaffolds
+O=C(c1cccs1)C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
+COc1ccc(-c2csc3nnc(C#N)n23)cc1C,test_scaffolds
+CC(C)Cc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
+CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCCCC2)c1,test_scaffolds
+O=S(=O)(c1cccc(F)c1)N(Cc1ccncc1)C1CC1,test_scaffolds
+CN(CCc1noc(C2CCCCC2)n1)C(=O)c1cccc(F)c1,test_scaffolds
+CC(=O)Nc1ccc2nc(C)cc(Br)c2c1,test_scaffolds
+CC(NC(=O)Nc1cccc(F)c1F)C(=O)N1CCOCC1,test_scaffolds
+CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
+Cc1cccc(S(=O)(=O)CCCSc2nncs2)c1,test_scaffolds
+CC1(C)CN(C(=O)c2c[nH]c3cccc(F)c23)C1(C)C,test_scaffolds
+Cc1n[nH]c(CN2CCCOC(Cn3cccn3)C2)c1Cl,test_scaffolds
+CC(C)(NC(=O)c1cn(Cc2ccccc2)c2ccccc12)C(N)=O,test_scaffolds
+Cc1noc(C)c1CCCNC(=O)NCc1csc(N(C)C)n1,test_scaffolds
+C#CCOc1ccc(CCNCc2ccncc2)cc1,test_scaffolds
+CCCCN(Cc1ccccc1F)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
+COc1cccc(OC)c1C(=O)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
+COCc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,test_scaffolds
+C=CCNC(=O)c1c(-c2ccc(OCC)cc2)cnnc1N,test_scaffolds
+Cc1[nH]ncc1S(=O)(=O)N(C)Cc1cccnc1,test_scaffolds
+CCC(NC(=O)C1CCCN(C(=O)C(C)C)C1)c1ccc(C)cc1,test_scaffolds
+COc1ccc(NC(=O)c2cnns2)cc1F,test_scaffolds
+CCc1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
+COC(=O)c1ccc2ncc(NC(C)=O)c(=O)n2c1,test_scaffolds
+COc1cc(NC(=O)CC2CCC(OC)CC2)ncn1,test_scaffolds
+Cn1nc(-c2ccc3c(c2)OCO3)nc1N1CCCCC1,test_scaffolds
+CCOC(=O)c1noc2ncnc(NCCc3ccc(Cl)cc3)c12,test_scaffolds
+O=C(OCc1c(Cl)cccc1Cl)c1cccnc1,test_scaffolds
+c1ccc(CNc2cccc(-n3ccnc3)c2)nc1,test_scaffolds
+CCOCc1cccc(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
+CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1,test_scaffolds
+O=C(NC1CC1)c1cccc(-c2ccc(O)cc2F)c1,test_scaffolds
+Cc1ccn2cc(C(=O)Nc3ccc4[nH]c(C)cc4c3)nc2c1,test_scaffolds
+Cn1ccc2c(C(=O)N3CCCCCC3)cccc21,test_scaffolds
+CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)CCc1ccncc1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)c(C)c1,test_scaffolds
+COc1cn(C)c(C(=O)Nc2ccc(Cl)cc2Cl)cc1=O,test_scaffolds
+COc1ccc(C(=O)Cn2c(-c3cccs3)noc2=O)cc1F,test_scaffolds
+Nc1ccc(Cl)c(S(=O)(=O)N2CCC(O)C2)c1,test_scaffolds
+Cc1csc2nnc(C(N)c3ccc(Cl)cc3)n12,test_scaffolds
+COC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
+OCc1ccc(OCCOc2ccc(F)c(F)c2)cc1,test_scaffolds
+Cc1cc(C(O)CN2CCN(c3ccccc3)CC2)c(C)s1,test_scaffolds
+CC(C)C(C)N(C(=O)C1(C)CC1(Cl)Cl)C1CC1,test_scaffolds
+Cc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,test_scaffolds
+COC(=O)Cn1cc(NC(=O)c2cc(C)sc2C)cn1,test_scaffolds
+Cc1cc(C)c(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c(C)c1,test_scaffolds
+C#CCN(Cc1nnc(SC)s1)C1CCc2ccccc21,test_scaffolds
+Cc1cccc(C)c1OC1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
+COCc1ccccc1CNC(=O)NCc1ccnc(C)n1,test_scaffolds
+CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(N)c1,test_scaffolds
+CC(NC(N)=O)C(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
+CCCS(=O)(=O)N1CCC(NC(=O)c2ccc(COC)o2)CC1,test_scaffolds
+CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
+CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
+NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+O=c1cc(-c2ccncc2)nc(Nc2ccccc2)[nH]1,test_scaffolds
+COc1cccc(C(N)=O)c1OCCOc1cccc(Cl)c1,test_scaffolds
+COc1ccc(OC(C)C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
+Cc1cccc(SCC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
+NC(=O)C1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1,test_scaffolds
+Clc1cccn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
+Cc1noc(COC(=O)Cc2csc(-c3ccccc3)n2)n1,test_scaffolds
+Cn1c(-c2ccccc2F)nnc1S(=O)(=O)CCn1cccn1,test_scaffolds
+O=C(c1cccc(-n2cccn2)n1)N(CC1CC1)c1ccccc1,test_scaffolds
+Cc1ccc2c(NC(=O)c3cccs3)noc2n1,test_scaffolds
+O=c1cc(CN2CCC3(CC2)OCCO3)c2cc3c(cc2o1)CCC3,test_scaffolds
+CCOc1ccc2nc(C)cc(CC(=O)OC)c2c1,test_scaffolds
+CS(=O)(=O)c1cccc(OCCOc2ccccc2CO)c1,test_scaffolds
+Nc1cccc(Sc2ccc(C(F)(F)F)cn2)c1,test_scaffolds
+O=C(CSc1nc(-c2cccnc2)n[nH]1)c1ccc(F)c(F)c1,test_scaffolds
+Cc1nn(CC(=O)c2ccc3c(c2)CCC3)c(=O)c(C#N)c1C,test_scaffolds
+O=C(NCCCn1ccnc1)c1ccccc1Nc1ccccc1,test_scaffolds
+CCNC(=O)c1ccc(C)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+CCOC(=O)C(N)c1nc2ccccc2cc1C#N,test_scaffolds
+CCc1nc(COn2nnc3ccccc32)cs1,test_scaffolds
+Nc1ccc2nc(NCC3COCCO3)ccc2c1,test_scaffolds
+Cc1sc2ncnc(NCCCn3ccccc3=O)c2c1C,test_scaffolds
+O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC1,test_scaffolds
+Cc1ccc(CCCNC(=O)c2cc(CN3CCOCC3)on2)cc1,test_scaffolds
+CC(=O)Nc1cc(C(=O)NCc2ccnn2C)ccc1F,test_scaffolds
+COCc1c(Br)cccc1NCCc1cccnc1,test_scaffolds
+Cc1ccc(N2CCCC(N(C)Cc3c(C)noc3C)C2)nn1,test_scaffolds
+COCCNC(=O)NCCCn1ccc2cccnc21,test_scaffolds
+CC(NC(=O)Cc1cccc(OCC#N)c1)C1CCC1,test_scaffolds
+O=C(NCc1cccc(N2CCCCC2=O)c1)C1CCCC1,test_scaffolds
+Nc1cc(C(F)(F)F)nc2cc(F)c(F)c(F)c12,test_scaffolds
+C#Cc1cccc(NC(=O)NCCc2cc(C)ccc2OC)c1,test_scaffolds
+Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
+Cc1cnc(NC(CCCO)c2ccccc2)nc1,test_scaffolds
+O=C(NCCO)c1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
+CCS(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
+Cc1cc(C(=O)NCC(=O)NCc2nc(C)sc2C)c(C)o1,test_scaffolds
+Cc1ccc(-c2ncco2)cc1NC(=O)NCc1cccc(C#N)c1,test_scaffolds
+COc1ccc(C(CN2CCOCC2)Nc2ccc(C#N)cn2)cc1,test_scaffolds
+CC(=O)N1CCC(CCC(=O)N2CCc3ccc(Cl)cc3C2)CC1,test_scaffolds
+COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
+O=S1(=O)CCCN1CCCc1ccc(Cl)cc1,test_scaffolds
+CCOC(=O)c1cnn(C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
+Cc1ccc(CC(=O)NC(c2cccs2)c2cccs2)cn1,test_scaffolds
+Cc1nc2ccccc2n1CC(O)COCc1ccccc1Cl,test_scaffolds
+Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1C,test_scaffolds
+CNC(=O)c1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
+O=c1[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]c1=O,test_scaffolds
+Cc1cc(C)nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)n1,test_scaffolds
+COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CC2)c1,test_scaffolds
+COc1ccc(Cl)cc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
+COCCNC(=O)CNc1ccc2cccc(Br)c2n1,test_scaffolds
+CCOC(=O)c1cnc(CCOc2cccc(C)c2)nc1N,test_scaffolds
+CCNC(=O)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
+CC(C)Cc1ncc(CN2CCOC(c3cccc(O)c3)C2)s1,test_scaffolds
+CCn1ccc(C(=O)NCc2nc(-c3ccccc3)no2)n1,test_scaffolds
+COc1cccc(C(=O)NCCS(=O)(=O)N2CCCC2)c1,test_scaffolds
+CCSc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
+COCCn1c(C(=O)NC(C)C)cc2c1c1ccccc1n2C,test_scaffolds
+CCCc1nc2ccccc2c(C(=O)OCC(N)=O)c1CC,test_scaffolds
+O=C(CC1COC2CN(Cc3nccs3)CC12)NC1CC1,test_scaffolds
+Cc1noc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
+Cc1ncccc1OCc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
+CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
+CC(NCc1ccc2ccccc2c1)C(O)c1ccc(O)cc1,test_scaffolds
+CC(CNC(=O)c1ccc(Cn2cccn2)cc1)c1cccs1,test_scaffolds
+O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccnc1,test_scaffolds
+COc1ccc(C(=O)Nc2cc(C(C)=O)ccc2C2CC2)cc1,test_scaffolds
+Cc1n[nH]c(SCc2ccn(-c3cccc(F)c3)n2)n1,test_scaffolds
+Cc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)no1,test_scaffolds
+CCCC(=O)N1CCCC(C(=O)NC(C#N)c2ccccc2F)C1,test_scaffolds
+CC(NC(=O)NCc1ccccc1)c1ccccc1NS(C)(=O)=O,test_scaffolds
+CC(C)(C)c1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
+CCOc1ccc(OCC(=O)NCC2(O)CCCC2)cc1,test_scaffolds
+CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F,test_scaffolds
+Cc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
+O=C(Cn1cncn1)Nc1ccc(OCC2CCCCC2)cc1,test_scaffolds
+Cc1ccccc1C(=O)NCCC(=O)NC(C)c1ccco1,test_scaffolds
+CCNc1nc(N)c(C(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
+CCc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12,test_scaffolds
+Nc1ccc(F)c(-c2csc(C(O)CO)n2)c1,test_scaffolds
+Cc1ccc(C(N)=O)cc1OC(=O)Cc1csc(-c2ccoc2)n1,test_scaffolds
+CCc1cnc(CN(C)C(=O)NCc2cccc(C(N)=O)c2)s1,test_scaffolds
+N#Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
+CC(C)C(Sc1nnnn1C(C)(C)C)C(=O)NCc1ccco1,test_scaffolds
+Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1F,test_scaffolds
+Nn1c(SCCCC2CCCC2)nnc1C1CCOCC1,test_scaffolds
+COc1ccc2c(c1)CN(C(=O)Nc1ccncc1)CC2,test_scaffolds
+Cc1noc(C)c1S(=O)(=O)NCC(=O)OCc1ccccc1,test_scaffolds
+COCc1nn2c(O)cc(C)nc2c1-c1ccc(C)cc1,test_scaffolds
+CC1CNc2cc(S(=O)(=O)NCc3ccco3)ccc2O1,test_scaffolds
+COCc1ccc(C(=O)NC2CCN(C(=O)OC)CC2)o1,test_scaffolds
+COc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
+CCOC(C)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
+COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(F)F,test_scaffolds
+Cc1sc(=O)n(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1C,test_scaffolds
+N#Cc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,test_scaffolds
+OCCn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
+CN(CCOc1ccc2ccccc2c1)Cc1nccn1C(F)F,test_scaffolds
+CC(O)CN1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1,test_scaffolds
+CS(=O)(=O)c1ccccc1C(=O)Oc1ccccc1,test_scaffolds
+CC(=O)NCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
+O=C(c1cccs1)N1CCCn2cnc(COCC3CC3)c2C1,test_scaffolds
+Cc1cccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
+CN(C(=O)c1cccc(NC(=O)c2cccnc2)c1)C1(C#N)CCC1,test_scaffolds
+Cc1nc(CC(=O)Oc2cccc(N3CCCC3=O)c2)cs1,test_scaffolds
+Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c2cccn12,test_scaffolds
+CNC(=O)C1CCC2(CCN(c3nncs3)CC2)C1,test_scaffolds
+CCn1c(C)cc(C(=O)NCCNC(=O)c2cccnc2)c1C,test_scaffolds
+Cc1csc(=O)n1CCn1nnnc1C(C)(C)C,test_scaffolds
+CC1(C(=O)Nc2ccc(Cl)cc2)CCC(=O)N1Cc1ccccc1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2-n2ccnc2)c1C,test_scaffolds
+Cc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1C(=O)N(C)C,test_scaffolds
+O=C(NCc1nc2ccccc2[nH]1)C(O)c1ccc(F)cc1,test_scaffolds
+CC(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
+COCCNC(=O)CN1CCN(C(=O)NCC2CC2)CC1,test_scaffolds
+CCOc1ccc(-c2csc(NC(=O)C(C)OC)n2)cc1,test_scaffolds
+Cc1cc(C)n2nc(Cc3nc(-c4cc5ccccc5o4)no3)nc2n1,test_scaffolds
+COc1cc(C(C)=O)ccc1OCc1nc2ccccc2n1C(F)F,test_scaffolds
+O=C(C1COCCO1)N1CCC(Oc2cccc(Cl)c2)CC1,test_scaffolds
+CCCCOC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
+COc1ccccc1OCc1nc2c(N)cccc2n1C,test_scaffolds
+CNS(=O)(=O)c1cc(C(=O)NCC(C)c2ccsc2)c(C)o1,test_scaffolds
+CCCCS(=O)(=O)NCC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
+Cc1ccn(-c2ccccc2NCc2ccc(C(=O)N(C)C)[nH]2)n1,test_scaffolds
+CC(CCc1ccco1)NC(=O)C1(c2ccccc2)CC1,test_scaffolds
+O=C(c1cc2ccccn2c1)N1CCC(OCC2CCOC2)CC1,test_scaffolds
+O=C(NC1CCN(c2ccccc2)C1=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+CCc1ccccc1OCC(=O)Nc1nnc(COC)s1,test_scaffolds
+N#CC(NCc1ccc2c(c1)OCO2)C1CCCCC1,test_scaffolds
+COc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1OC(F)F,test_scaffolds
+CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1nnc2ccccn12,test_scaffolds
+O=C(Cn1ncc(=O)c2ccccc21)Nc1ccncc1,test_scaffolds
+Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O,test_scaffolds
+CCCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
+O=C(Cc1ccccc1)N1CCN(c2ccccc2)CC1,test_scaffolds
+COCCN1C(=O)COC2CN(S(=O)(=O)c3ccccc3)CC21,test_scaffolds
+CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1N,test_scaffolds
+COc1ccc(-n2nnnc2-c2c[nH]c3ccc(F)cc23)cc1,test_scaffolds
+CC(=O)NC1(C(=O)NCCC(=O)NC2CCCC2)CCC(C)CC1,test_scaffolds
+O=C(CSc1ncc(-c2ccccc2)[nH]1)NCc1ccccc1,test_scaffolds
+Cc1ccc(-n2cc(S(=O)(=O)Nc3ccn(C)n3)cn2)cc1,test_scaffolds
+CC(=O)c1ccc(NC(=O)N2CCN(c3ncc(F)cn3)CC2)cc1,test_scaffolds
+COCCn1c(SCC(=O)c2cc(C)[nH]c2C)nc2ccccc21,test_scaffolds
+O=C(Cc1ccc(O)cc1)NC1CCc2ccccc21,test_scaffolds
+CC1(C)CCCN1C(=O)NCCNC(=O)Cc1cccc(F)c1,test_scaffolds
+CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCOCC1,test_scaffolds
+Cc1cc(Nc2ccc(F)c(F)c2)n2ncnc2n1,test_scaffolds
+Cc1cc(C)c(CNC(=O)CCc2ccc(-c3ccccc3)[nH]2)c(=O)[nH]1,test_scaffolds
+Cn1ccc(CNC(=O)Nc2ccc3c(c2)OC(C)(C)O3)c1,test_scaffolds
+O=C(NCCCCOc1ccccc1)c1nccn2ccnc12,test_scaffolds
+O=C(NCc1ccc(-n2ccnc2)nc1)NC(C1CC1)C1CC1,test_scaffolds
+CN(C)c1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
+CCc1ncc(C(=O)N2CCc3ccc(Cl)cc3C2)s1,test_scaffolds
+NC(=O)COC1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1,test_scaffolds
+CCn1nc(C)c2ncnc(NCc3ccc(OC)cc3)c21,test_scaffolds
+CC(CCc1cccn1C)NC(=O)Cc1c(F)cccc1F,test_scaffolds
+Cn1cc(S(=O)(=O)Oc2ccc(CC#N)cc2)cn1,test_scaffolds
+COc1ccc(NC(=O)N(CCO)C2CCCCC2)c(OC)c1,test_scaffolds
+CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
+CCc1noc(CN(C)Cc2nc(-c3ccccc3)cs2)n1,test_scaffolds
+Cc1cc(SC(C)(C)C)ccc1NC(=O)c1c(C)c(C)n[nH]c1=O,test_scaffolds
+COc1ccccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
+CN(CC(=O)Nc1ccc(N2CCCC2)nc1)c1ccccc1,test_scaffolds
+CNC(=O)c1cccc(CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
+O=C(c1c[nH]c2ccc(Br)cc12)C1CCCO1,test_scaffolds
+CCCCOCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+Cc1ccc(N(Cc2ccco2)C(=O)c2ccc[nH]2)cc1,test_scaffolds
+CCCN(C(=O)C1CCCN(C(N)=O)C1)C1CCc2ccccc2C1,test_scaffolds
+CCCc1nnc(N2CCCC(C(=O)c3ccccc3)C2)o1,test_scaffolds
+O=C(Nc1ccncc1)c1ccccc1SCc1ccsc1,test_scaffolds
+O=C(CCc1ccsc1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
+Cn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,test_scaffolds
+O=C(NCC1CCCO1)Nc1cc(F)ccc1Cl,test_scaffolds
+Cc1cccc(N2CCN(CC(=O)N(C)c3nccs3)CC2)c1,test_scaffolds
+NC(=O)C1Cc2ccccc2CN1C(=O)CCc1ccsc1,test_scaffolds
+COc1ccc2c(c1)CC(c1cccnc1OC)NC2c1ccccn1,test_scaffolds
+OC1=Nc2c(cnn2Cc2ccco2)C(c2c(F)cccc2Cl)C1,test_scaffolds
+CC(C)c1cc(NCc2ccccc2-n2cncn2)n2nccc2n1,test_scaffolds
+CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+Cc1cc(C(=O)NC(C)CCC(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
+CC(C(=O)Nc1ccc(Cl)cc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
+CC(Sc1nncs1)C(=O)Nc1cc(C(C)C)n[nH]1,test_scaffolds
+CCN(Cc1ccncc1)C(=O)c1cnn2ncccc12,test_scaffolds
+COc1cc(C)ccc1OC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
+Cc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
+Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1C,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)Nc1cccc(N(C)C(C)C)c1,test_scaffolds
+N#CCSc1nc(N)c(C#N)c(-c2cccc(F)c2)c1C#N,test_scaffolds
+CCc1ccc(NC(=O)COc2c[nH]c(CO)cc2=O)cc1,test_scaffolds
+CC(C)c1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
+OCC(CO)Nc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
+CCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
+CCCc1nc(CN2CCOc3ccccc32)no1,test_scaffolds
+CCc1cc(CNc2nn3c(C(F)(F)F)nnc3c(C)c2C)on1,test_scaffolds
+CCOc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
+COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,test_scaffolds
+O=C(Nc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl,test_scaffolds
+CC(Nc1cccc(N2CCOC2=O)c1)C(=O)Nc1ccccc1F,test_scaffolds
+Nc1cccc(-c2csc(-c3ccccc3O)n2)c1,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)NCCOc2cccc(C)c2)c1,test_scaffolds
+COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1,test_scaffolds
+COc1ncnc2c1CN(Cc1cn[nH]c1-c1cccc(C)c1)CC2,test_scaffolds
+CC1CN(C(=O)COc2ccc(Oc3ccccn3)cc2)C(C)CO1,test_scaffolds
+COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1OC,test_scaffolds
+CC(C)c1cc(Br)ccc1NC(=O)c1cnns1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)Cc2ccccc2OC)cc1,test_scaffolds
+CC1CC(c2ccccc2F)N(C(=O)CCC2CCCO2)C1,test_scaffolds
+O=C(COc1ccccc1F)NCCOc1cccc2cccnc12,test_scaffolds
+Cc1[nH]c2nc(CNc3cccc(C(F)(F)F)c3)nn2c(=O)c1C,test_scaffolds
+N#Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
+Cc1c(CNc2nnc(C(F)(F)F)s2)cnn1C,test_scaffolds
+Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc[nH]1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1,test_scaffolds
+O=C(NCc1ccco1)c1ccc(-c2cccnc2)nc1,test_scaffolds
+CCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+O=C(NCC(=O)N1CCCC1)Nc1cccc(Cl)c1Cl,test_scaffolds
+O=C(COC(=O)c1cnccn1)Nc1cccc2ccccc12,test_scaffolds
+CCn1cc(NC(=O)c2cn(C)c3ccccc23)ccc1=O,test_scaffolds
+Cc1ccsc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N,test_scaffolds
+CCn1nc(Cc2cccs2)nc1Cc1c[nH]c(=O)n(C)c1=O,test_scaffolds
+Cc1nn2c(C)c(C(=O)NC(C)C)cnc2c1-c1ccccc1,test_scaffolds
+O=C(NC1CC1)c1cccc(-c2ccc(=O)[nH]c2)c1,test_scaffolds
+COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cn1cnnn1,test_scaffolds
+O=S(=O)(c1c[nH]c2ncccc12)N1CCCC1,test_scaffolds
+Cc1cc(CN(C)C(=O)c2ccc3c(c2)CCO3)no1,test_scaffolds
+COCCn1c(C)cc(N2CCCC2)c(N)c1=O,test_scaffolds
+C=C(C)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
+COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
+NS(=O)(=O)CCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
+Cc1oc(C(=O)NCCCNc2ccccc2)cc1S(N)(=O)=O,test_scaffolds
+Cc1cc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)ccc1Cl,test_scaffolds
+Cc1[nH]ncc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
+CCOC(=O)c1cc(NC(=O)NC2CCCCC2O)ccc1Cl,test_scaffolds
+CCCS(=O)(=O)c1noc(C(=O)NC2CC2)c1N,test_scaffolds
+COc1cc(NC(=O)c2cccc(F)c2)ccc1-c1ccc(CO)o1,test_scaffolds
+O=C(NCCOc1cccc2ccccc12)C1COc2ccccc2O1,test_scaffolds
+Cc1nn(CC(=O)N2CCc3ccccc32)c(C)c1Cl,test_scaffolds
+O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1ccccc1,test_scaffolds
+Cn1c(SCc2cc(-c3ccccc3)on2)nnc1C1CC1,test_scaffolds
+Clc1ccnc(C2NCCc3cc4[nH]ccc4cc32)c1,test_scaffolds
+CCCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test_scaffolds
+CCOc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
+COC(=O)N1CCC(NC(=O)CCc2csc3ccccc23)C1,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(C#N)c2)c2ccccc2n1,test_scaffolds
+CC(C)C(=O)N1CCc2nc(C(=O)Nc3cccnc3)sc2CC1,test_scaffolds
+CC(Sc1cc(C#N)ccn1)C(=O)C(C#N)c1nc2ccccc2[nH]1,test_scaffolds
+Cn1cc(COC(=O)C2(c3ccc(F)cc3F)CCCC2)cn1,test_scaffolds
+O=C(Cn1nnc2ccccc2c1=O)NCCc1cccs1,test_scaffolds
+CC(C)n1c(=O)c(NCCc2c[nH]c3ccccc23)nc2ccncc21,test_scaffolds
+CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2cc(F)c(F)cc12,test_scaffolds
+Cc1ccc(N2CCOC3CN(C(=O)C4CCCO4)CCC3C2)nn1,test_scaffolds
+O=S(=O)(c1ccc(F)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
+COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
+CCOc1ccccc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
+CC1CS(=O)(=O)N(c2ccc(C(=O)NC3CCCC3)cc2)C1=O,test_scaffolds
+CCC(O)(CC)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+Cc1cc(=O)nc(SC(C)C(=O)N2CCn3cncc3C2)[nH]1,test_scaffolds
+COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1,test_scaffolds
+CCOc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
+COc1ccnc(N2CCN(c3ccccc3OC)CC2)n1,test_scaffolds
+Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1C,test_scaffolds
+Cc1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
+Cc1cnc(NC(=O)c2ccccc2OCc2nnnn2C)s1,test_scaffolds
+Cc1nnc(NC(=O)Cn2cnc(-c3cccs3)cc2=O)s1,test_scaffolds
+O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCC(O)C1,test_scaffolds
+O=C(c1cccs1)N1CCC2(CC1)CC(Oc1cccnc1)CO2,test_scaffolds
+C=CCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+NC(=O)CSc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
+CN(Cc1cnn(-c2ccccc2)c1)c1ccc(C#N)cn1,test_scaffolds
+COc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1OC,test_scaffolds
+O=C(Cn1cnc2ccsc2c1=O)Nc1cccc(Cl)c1,test_scaffolds
+COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)cc1,test_scaffolds
+CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)C2CC2)nc1,test_scaffolds
+COc1cc(C#N)ccc1OCC(=O)N1CCc2sccc2C1C,test_scaffolds
+CC(=O)c1ccnc2cc(Br)ccc12,test_scaffolds
+O=C(CC(c1ccccc1)n1cccc1)N1CCc2ccccc21,test_scaffolds
+CC(C)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
+Cc1sc(=O)n(CC(=O)OCCNC(=O)c2ccncc2)c1C,test_scaffolds
+CNC(=O)c1ccc(OC)c(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
+CN(C(=O)Nc1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1)C1CC1,test_scaffolds
+Cc1noc(C)c1CC(=O)NC(C)c1ccc(-n2cncn2)cc1,test_scaffolds
+COCc1ccccc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
+CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
+Cc1ccc2ncc(C(=O)N(C)Cc3cnn(C)c3)n2c1,test_scaffolds
+Nc1nc(N2CCCC2)ncc1C(=O)Nc1cccnc1,test_scaffolds
+CC(CCC1CCCC1)NC(C(N)=O)c1ccc(C#N)cc1,test_scaffolds
+N#Cc1ccsc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
+COCCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
+O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(Cl)c1F,test_scaffolds
+CCCOC(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
+Cc1nc2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2nc1C,test_scaffolds
+CC(C)N(Cc1ccc(-c2ccccc2F)s1)S(N)(=O)=O,test_scaffolds
+Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,test_scaffolds
+COc1ccc(CC(=O)N(C)CCN2CCOCC2)c(Cl)c1,test_scaffolds
+Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(=O)n1C1CC1,test_scaffolds
+Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N,test_scaffolds
+Cc1cc(C)c(NC(=O)COC2CCCC2)c(C)n1,test_scaffolds
+O=C(NCC(O)c1ccc2c(c1)CCC2)C1CCCO1,test_scaffolds
+COc1ccc(CNC(=O)NCc2ccc(C)cc2C)cc1OC,test_scaffolds
+O=C(C1CCCCC1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
+COCCOCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
+CC(=O)N1CCN(C(=O)c2cccc(NC(=O)C3CC3)c2)CC1,test_scaffolds
+COc1cc(CNCC2CN(C3CC3)CCO2)cc(Cl)c1OC,test_scaffolds
+O=C(CCNc1n[nH]c(=O)[nH]c1=O)N1CCCCC1,test_scaffolds
+CC(C(=O)Nc1nccs1)N1CCCC2(C1)OCCO2,test_scaffolds
+CC(C)n1cc(NC(=O)CCc2ccccc2OC(F)(F)F)cn1,test_scaffolds
+CC1CCC(N(C(=O)CSc2ccncc2)C2CC2)CC1,test_scaffolds
+CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
+CNC(=O)c1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
+CC1CCc2nc(NC(=O)C(C)NC(=O)c3cccs3)sc2C1,test_scaffolds
+CN1CCCC2(CCN(C(=O)CCc3ccccc3O)C2)C1=O,test_scaffolds
+CC(c1ccccc1)N(CC1CCC1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
+CC1CN(C(=O)CSc2nc(-c3ccccn3)n[nH]2)CC(C)O1,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
+Cc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
+CCC(=O)Nc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
+C#CCC(OC(=O)c1csc(-c2cccs2)n1)c1ccccn1,test_scaffolds
+Cc1cc(F)ccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
+CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,test_scaffolds
+COc1cc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,test_scaffolds
+NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)c(F)c1,test_scaffolds
+Cc1nc(CC(=O)NCc2cnc(C)s2)cs1,test_scaffolds
+CNC(=O)C1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1,test_scaffolds
+O=c1oc2ccc(F)cc2cc1S(=O)(=O)N1CCCCCC1,test_scaffolds
+O=C(Cn1ccc(-c2ccsc2)n1)N1CCC2(CC1)OCCO2,test_scaffolds
+COc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
+Cn1ncnc1CNC(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
+CN(Cc1cc(C#N)n(C)c1)Cc1nc(-c2ccccc2)no1,test_scaffolds
+CC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
+Cc1ccc2c(c1)NC(C)CN2CC(=O)N1CCOCC1,test_scaffolds
+COc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(OC)c1OC,test_scaffolds
+NC(c1ccc(F)cc1)c1nccn1-c1ccccc1,test_scaffolds
+Cc1ccccc1CN1CC(C(=O)N(C)C)Oc2ccccc21,test_scaffolds
+Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
+CN(C)S(=O)(=O)c1ccc(COc2ccccn2)o1,test_scaffolds
+CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2NC(C)=O)c1C,test_scaffolds
+CNc1nnc(-c2c(C3CC3)oc3c2CCCC3)s1,test_scaffolds
+Cc1cccc(OCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
+CCOc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
+O=C(CCOCC(F)(F)F)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
+CSc1ccc(-c2nc(CN3CC(n4cccn4)C3)c(C)o2)cc1,test_scaffolds
+COc1cccc(OCCOc2cc(N)ccc2C)c1OC,test_scaffolds
+CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
+CN(Cc1ccc(Cl)cc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
+COc1ccc(OCC(=O)Nc2nncs2)c(C(C)(C)C)c1,test_scaffolds
+CCOc1cc2c(cc1CNC(=O)Cn1cccn1)OC(C)C2,test_scaffolds
+O=C(CCn1nnc2ccccc2c1=O)NCCc1cccs1,test_scaffolds
+COC(=O)c1ccc2c(c1)nc(N)n2-c1cccc(C#N)c1,test_scaffolds
+CC(Oc1ccccc1C#N)C(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
+COCC(NC(=O)C1CSc2ccccc21)C(N)=O,test_scaffolds
+COC(=O)c1ncn(Cc2nc(-c3cccc(C)c3)no2)n1,test_scaffolds
+CCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccccn1,test_scaffolds
+COc1cccc(-c2cc(CNC(=O)c3ccc(C#N)cc3)no2)c1,test_scaffolds
+CSc1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
+CCC1c2ccccc2CCN1C(=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
+CCc1cc(C(=O)NCC(c2ccc(C)o2)N2CCOCC2)[nH]n1,test_scaffolds
+Cc1ccc2onc(CC(=O)N3CCCC(C)C3)c2c1,test_scaffolds
+CC(=O)c1csc(COc2ccc3c(c2)CCC3)n1,test_scaffolds
+COc1cccc(OC)c1OCCCN1CC(C)OC(C)C1,test_scaffolds
+Cc1cccc(C)c1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
+N#Cc1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
+Cc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
+CCC(c1ccccc1)c1nnc(NC(=O)c2cnn(CC)c2)s1,test_scaffolds
+CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO)c1,test_scaffolds
+Cc1cccc2c(=O)n(CC(=O)N(C)C3CCCC3)cnc12,test_scaffolds
+O=C(CCCc1nc2ccccc2s1)NCCc1ccccn1,test_scaffolds
+COCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
+Cc1noc(-c2ccc3nc(C(C)C)[nH]c3c2)c1N,test_scaffolds
+Nc1cc(Cl)cc2c(=O)cc(C(=O)N3CCCCC3)oc12,test_scaffolds
+CC(=O)c1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
+Cc1cn2c(=O)c(C(=O)Nc3cccc(Cl)c3C)cnc2s1,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
+CN1CCN(C(=O)C2CCCN2c2nc(C(F)(F)F)cs2)CC1,test_scaffolds
+CCc1ccc(CNC(=O)COc2cc(C)ccc2C(N)=O)s1,test_scaffolds
+COc1ccc(C(NC(=O)C2CC2)C(F)(F)F)cc1,test_scaffolds
+Cn1cnnc1SCC(=O)NCCc1ccccc1,test_scaffolds
+CCN(CC1CCCO1)S(=O)(=O)Cc1ccon1,test_scaffolds
+Cc1nc(CSc2ccc(C(=O)NCc3ccco3)cc2)cs1,test_scaffolds
+COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1OC,test_scaffolds
+NC(=O)c1oc2ccccc2c1NC(=O)CCC1CCCCC1,test_scaffolds
+CC(C)Cc1cnc(NC(=O)NC2(C)CCOC2)s1,test_scaffolds
+Cc1c[nH]c(=O)n1-c1cccc(C(=O)NC(C)C)c1,test_scaffolds
+CC(C(=O)N1CCNC(=O)C1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
+FC(F)(F)c1cccc(CN2CCCC(c3ccncn3)C2)c1,test_scaffolds
+COC(=O)C1CC(Oc2ccc(Oc3ccccc3)cc2)CN1,test_scaffolds
+COC(=O)c1sc(=NC(=O)CCCn2cccn2)[nH]c1C,test_scaffolds
+CC(C)(C)c1ncc(C(=O)Nc2cc[nH]n2)s1,test_scaffolds
+N#Cc1ccccc1COc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
+Cc1[nH]c(=O)ccc1C(=O)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
+CC(Sc1nncc(=O)n1N)C(=O)Nc1ccc(F)cc1,test_scaffolds
+Cc1nc2c(s1)C(N(C)C(=O)C1COc3ccccc31)CCC2,test_scaffolds
+COc1ccccc1C(NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C,test_scaffolds
+CN(Cc1ccc2c(c1)OCCO2)C(=O)CC1CCCCC1,test_scaffolds
+NC(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
+c1ccc(-n2ccc(CNc3cccc(Cn4cnnc4)c3)n2)cc1,test_scaffolds
+CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
+O=C(CSc1nc(-c2ccccc2)n[nH]1)NC1CCCCC1,test_scaffolds
+CN(CCCC(=O)Nc1cccc2cccnc12)C(=O)OC(C)(C)C,test_scaffolds
+Cc1n[nH]c(C)c1Cc1nncn1-c1cccc(C(F)(F)F)c1,test_scaffolds
+CCc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
+CCc1nc(C2CCCN2C(=O)c2nc(C)n3ccccc23)no1,test_scaffolds
+COc1ccc(-c2ocnc2C(=O)Nc2ccc(C)cc2)cc1OC,test_scaffolds
+CC(C)(C)c1nc(CNCC(C)(O)c2ccsc2)cs1,test_scaffolds
+CCC(C)C(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
+O=C(CSc1ccc(F)cc1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
+Cc1nc(CN(C)C(=O)CNC(=O)c2ccoc2)cs1,test_scaffolds
+CCc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
+C=CCN(Cc1cccc(OC)c1)C(=O)c1cccn1C,test_scaffolds
+NC(CO)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
+c1cc(CNCC2OCCc3cn(CC4CCOCC4)nc32)ccn1,test_scaffolds
+CCc1cnc(NCC2CC(=O)N(C3CC3)C2)nc1,test_scaffolds
+CC1CN(Cc2ccccc2)CCN1C(=O)c1ccnc(N(C)C)c1,test_scaffolds
+CC(C)C(CNC(=O)Cc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
+O=C(CC(F)(F)F)N1CCN(C(=O)c2c[nH]nn2)CC1,test_scaffolds
+CCNC(=O)CN1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
+COc1ccc(-c2c(C)nn(CCC(N)=O)c2C)cn1,test_scaffolds
+COc1cc(CNC(=O)Cc2ccc(C)cc2)ccc1OC(F)F,test_scaffolds
+Cc1cc(C(=O)N2CCN(Cc3cccc(C)c3C)CC2)on1,test_scaffolds
+O=C(NCCc1ccncc1)C1(n2cnnn2)CCCCC1,test_scaffolds
+Cc1csc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1,test_scaffolds
+Cc1nncn1-c1cccc(NC(=O)c2ccccc2-n2ccnn2)c1,test_scaffolds
+COCCOc1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cn1,test_scaffolds
+Cc1cc(-c2c(C)oc(N)c2C#N)ccc1OC(C)C,test_scaffolds
+CCN1CC(CN(C)Cc2cccc(C#N)c2)Oc2ccccc21,test_scaffolds
+O=C(Cc1cccc(Br)c1)Cc1ccccn1,test_scaffolds
+O=C(Oc1ccc2cn[nH]c2c1)c1ccc(N2CCOC2=O)cc1,test_scaffolds
+COCCOc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
+Cc1ccc(Cl)cc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
+O=C(NCCO)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
+C#CCC(N)c1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
+O=C(NCC1CC1)C1CC2CN(C(=O)c3cccnc3)CC2C1,test_scaffolds
+O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1cccnc1,test_scaffolds
+O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccccn1,test_scaffolds
+CC1CN(CC(=O)N(C2CCCC2)C2CC2)CC(C)O1,test_scaffolds
+O=C(C1CCN(c2cc(Cl)ccc2Cl)C1=O)N1CCOCC1,test_scaffolds
+O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)cc1Cl,test_scaffolds
+Nc1ccccc1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
+O=C(Cn1c(CO)nc2ccccc21)c1ccccc1,test_scaffolds
+OCC1CCN(c2ccc3cccc(Cl)c3n2)CC1O,test_scaffolds
+O=C(CC1CC2CCC1C2)NCCNC(=O)C1CC1,test_scaffolds
+CC(O)CC(C)CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1,test_scaffolds
+Cc1ccc(Sc2ccc(S(N)(=O)=O)cn2)cc1,test_scaffolds
+CCC(CC)c1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
+COc1ccc2c(c1)nc(C)n2-c1cccc(F)c1,test_scaffolds
+CC1CN(C(C(=O)N2CCc3cc(F)ccc3C2)C(C)C)CC(C)O1,test_scaffolds
+O=C(c1ccncc1)N1CCOC2(CCCN(c3nncs3)C2)C1,test_scaffolds
+Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
+N#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1,test_scaffolds
+Cc1cccc(C(=O)NC2COc3ccccc32)c1O,test_scaffolds
+Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1C,test_scaffolds
+O=C(Nc1cccc(SC(F)F)c1)NC1CCCCC1O,test_scaffolds
+CC(C)c1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
+CCCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1Cl)O2,test_scaffolds
+COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(N)=O)C2,test_scaffolds
+Cn1nc2c(c1C(=O)NCc1ccccc1)CCCC2,test_scaffolds
+CC(=O)Nc1cccc2c1ccn2CC(=O)NCCc1ccccc1,test_scaffolds
+Cc1nnc2ccc(C(=O)Nc3ccc4ccccc4n3)cn12,test_scaffolds
+O=C(Cc1csc(N2CCNC2=O)n1)Oc1ccccc1F,test_scaffolds
+C=C(C)Cn1cnc2c(=O)[nH]c(Nc3ccc(Cl)cc3)nc(=O)c21,test_scaffolds
+O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1,test_scaffolds
+C=CCN(C(C)=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
+Cc1cnn(CCC(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)c1,test_scaffolds
+N#Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,test_scaffolds
+Cn1c(Cn2c(-c3ncccn3)noc2=O)nc2ccccc2c1=O,test_scaffolds
+Cc1nnc(COC(=O)c2cc(F)cc(F)c2)n1C1CC1,test_scaffolds
+CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
+CCOC(=O)C1(CCC(=O)OC)CCc2ccccc2C1=O,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(O)cc2)c1C,test_scaffolds
+Oc1ccc2nc(C(Cl)(Cl)Cl)oc2c1,test_scaffolds
+O=C1c2cnc(N3CCOCC3)nc2CN1CCc1ccc(F)cc1,test_scaffolds
+CNC(=O)C1CC2CN(Cc3ccc(C)cc3)CC1O2,test_scaffolds
+COc1ccccc1OCC(=O)Nc1cc(C)nn1C1CCCC1,test_scaffolds
+Cc1noc(CCC(=O)Nc2ccc(-n3nccn3)cc2)n1,test_scaffolds
+CCCCS(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
+O=C(c1ccco1)N1CCCC2(CCN(c3cncnc3)C2=O)C1,test_scaffolds
+Fc1cccc(F)c1CCNCc1cccc2c1OCO2,test_scaffolds
+Cc1cc(C)n(C2CN(CCC(=O)N3CCc4ccccc43)C2)n1,test_scaffolds
+Cc1n[nH]c(SCC(=O)N(CC(C)C)C2CC2)n1,test_scaffolds
+CS(=O)c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1F,test_scaffolds
+COc1ccc(C(=O)CCc2nc3c(s2)CCCC3)cc1,test_scaffolds
+CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1cscn1,test_scaffolds
+COC(=O)CSc1nc2c(C)cccc2cc1C#N,test_scaffolds
+Cc1nnc(NC(=O)C(C)(C)Oc2ccc(F)cc2)s1,test_scaffolds
+COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1,test_scaffolds
+COc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)C)o3)n2)cc1,test_scaffolds
+Cc1cnc(CNc2nncc(-c3cccc4ccccc34)n2)cn1,test_scaffolds
+CC(CNC(=O)NC(C)c1nnc2ccccn12)c1nccs1,test_scaffolds
+CC(=O)N1CCOCC(Oc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
+O=C(Nc1ccccc1Cc1nc(-c2ccco2)no1)c1ccco1,test_scaffolds
+CC(C)c1ccccc1OC(C)(C)C(=O)Nc1nncs1,test_scaffolds
+Cc1cc(F)ccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
+Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(NCc2ccccc2F)n1,test_scaffolds
+COCCN(Cc1cccs1)C(=O)c1ccncc1Cl,test_scaffolds
+COc1ccc(CN2CCN(CC(F)F)CC2)cc1O,test_scaffolds
+CCN(Cc1cn(-c2ccccc2)nc1-c1cccnc1)CC(C)C#N,test_scaffolds
+O=S(=O)(Cc1cccc2cccnc12)N1CCC2(CC1)OCCO2,test_scaffolds
+Cn1c(=O)ccn(CC(=O)NCC(C)(O)c2ccsc2)c1=O,test_scaffolds
+CCCC1CN(C(=O)CCCc2nc(C(C)C)no2)CCO1,test_scaffolds
+CCOc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
+CCN(Cc1ccccc1)C(=O)CNC(=O)c1c(C)nsc1NC,test_scaffolds
+Cc1cccc(CN2CCN(C(=O)NCCCOC(C)C)CC2)c1,test_scaffolds
+COc1cccc(C2(O)CCSc3ccccc32)c1,test_scaffolds
+Fc1cccc(F)c1CN1CCN(CC(F)F)CC1,test_scaffolds
+CCc1noc(-c2ccc(NC(=O)COc3ccccc3)cc2)n1,test_scaffolds
+CCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC)CC(=O)N2,test_scaffolds
+Cc1cccc(-c2nc(CC(=O)OCc3nc(C)no3)cs2)c1,test_scaffolds
+N#CC(NS(=O)(=O)CCc1ccccc1)c1ccco1,test_scaffolds
+Cc1ccc(-c2nc(CNC(=O)c3ccccc3)no2)cc1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(CC(=O)NCC(C)c1ccccc1)O2,test_scaffolds
+c1ccc(COCc2cn(C3CC3c3ccccc3)nn2)cc1,test_scaffolds
+Cc1ncc(CNC(=O)Nc2cccc3ccccc23)s1,test_scaffolds
+Cc1cc(NC(=O)CSc2ccc(N)cc2F)no1,test_scaffolds
+Cc1ccc(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)cn1,test_scaffolds
+N#Cc1c2c(cn(Cc3ccc4c(c3)OCO4)c1=O)CCCC2,test_scaffolds
+Cc1ncc(CN(C)c2ncc3cnn(C(C)(C)C)c3n2)s1,test_scaffolds
+COc1ccc(NC(C)=O)cc1NCCSc1ccccc1,test_scaffolds
+O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CCOCC1,test_scaffolds
+CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nnc2ccccn12,test_scaffolds
+CCOc1ccccc1CCNc1nc(C)nc2oc(C)nc12,test_scaffolds
+COc1cc(C)c(S(=O)(=O)N2CCC(O)C2)c(C)c1,test_scaffolds
+O=S(=O)(Cc1ccccc1)NCc1cc2ccccn2n1,test_scaffolds
+c1cncc(CN2CC(OCC3CC3)C3COCC32)c1,test_scaffolds
+CC(C)Oc1ncccc1CNC(=O)Cn1cnnn1,test_scaffolds
+COc1cccc(-n2nnnc2SCc2ccccc2F)c1,test_scaffolds
+Cc1ncsc1C(=O)Nc1cccc(Cl)c1-n1cccn1,test_scaffolds
+CC(C1CC1)N(C(=O)NCC(=O)N1CCc2ccccc2C1)C1CC1,test_scaffolds
+COc1cc(C)ccc1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
+CN(Cc1cccnc1)C(=O)CNC(=O)c1cc(C(C)(C)C)on1,test_scaffolds
+O=C(NCc1cccc(O)c1)c1cc2c(s1)CCC2,test_scaffolds
+NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2F)cc1,test_scaffolds
+O=C(COC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1,test_scaffolds
+O=C(Cn1cncn1)NCC1Cc2cc(-c3cccnc3)ccc2O1,test_scaffolds
+CCCCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
+O=C(Nc1ccccc1OC(F)F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
+CCCSc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
+CN(C)C(=O)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
+CCCn1cnnc1CNC(=O)C1COc2c(cccc2OC)C1,test_scaffolds
+CC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccn1,test_scaffolds
+COc1cc(CC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,test_scaffolds
+CCc1cccc(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
+Cc1cccc(C)c1NC(=O)CCC(C#N)c1ccccc1,test_scaffolds
+O=C(c1ccccn1)N1CCOC2CC(COc3ccccn3)CC21,test_scaffolds
+CN(CC1CCCCO1)c1ncccc1Br,test_scaffolds
+CNC(=O)COC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
+Cn1cc(CC(=O)NCCn2cccc2)c2ccccc21,test_scaffolds
+O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCC(n2cccn2)CC1,test_scaffolds
+COc1cccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)c1,test_scaffolds
+C=C(C)CN(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+COc1c(N)cc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
+O=C(NC1CCCCC1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
+COc1ccc(NC(C)=O)cc1NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
+CC(NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)OC1CCCC1,test_scaffolds
+CN(C1CCCCC1)S(=O)(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
+CCOCC1CCN(C(=O)Cc2c(CC)noc2CC)CC1,test_scaffolds
+COc1cc(CNc2cnn(-c3ccccc3)c2)cc2c1OCCO2,test_scaffolds
+COc1ccc(CCNC(=O)c2coc(C)n2)cc1OC,test_scaffolds
+CC(C)N1CCN(Cc2ccncc2)CC1C(N)=O,test_scaffolds
+COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)on1)CC2,test_scaffolds
+Cn1c(CNC(=O)C(O)c2ccccc2)nc2ccccc21,test_scaffolds
+COc1c(CN2CCCC(c3nc(C(C)C)cs3)C2)c(C)nn1C,test_scaffolds
+O=C(CCn1cncn1)N1CCc2sccc2C1,test_scaffolds
+COc1cccc(OC)c1C(=O)OCc1nc(-c2cccs2)no1,test_scaffolds
+CCOc1cc(NC(=O)NC2CCC(CO)CC2)ccc1C,test_scaffolds
+O=C(CN1CCCS1(=O)=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
+CCCCNS(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
+COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,test_scaffolds
+COc1cccc(C(C#N)NC(=O)c2nccc3ccccc23)c1OC,test_scaffolds
+Cc1nnc(NC(=O)C(C)Oc2cccc(Cl)c2)s1,test_scaffolds
+O=C(Cc1cccc(F)c1)NCCS(=O)(=O)c1ccccc1,test_scaffolds
+OCC1c2ccccc2CCN1Cc1c(F)cccc1F,test_scaffolds
+Brc1cccnc1Sc1ncnc2nc[nH]c12,test_scaffolds
+N#Cc1cccc(C(=O)OCCCn2ccccc2=O)c1,test_scaffolds
+O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)c(F)c1F,test_scaffolds
+Cc1cc(C)nc(NCc2ccc(Cl)cc2F)n1,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2C)c1C,test_scaffolds
+CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
+Cc1cc(N)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1,test_scaffolds
+COc1ccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc2c1,test_scaffolds
+CC1CCCC(CNC(=O)c2scnc2C2CC2)C1,test_scaffolds
+CCC(C)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
+O=C(Cn1cnc2ccccc2c1=O)N1CCc2ccccc2C1,test_scaffolds
+Cc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3F)CC2=O)cc1,test_scaffolds
+Cc1ncccc1-n1cccc1C(=O)NCc1ccccc1Cl,test_scaffolds
+N#Cc1cc(NC(=O)c2ccnc3ccccc23)ccc1F,test_scaffolds
+COc1ccccc1NC(=O)N1CCn2cccc2C1c1ccncc1,test_scaffolds
+CN(Cc1cccc(Cl)c1)C(=O)c1cccn1C,test_scaffolds
+CCN(CC)c1ccc(C(=O)Nc2cc[nH]n2)cn1,test_scaffolds
+c1cncc(CCNC(c2cccs2)C2CC2)c1,test_scaffolds
+Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)nc1,test_scaffolds
+N#Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1csc(N(C)C)n1,test_scaffolds
+Cc1ccccc1OCCn1cnc2cc3c(cc21)OCCO3,test_scaffolds
+O=c1[nH]cccc1OCCOc1cccc2ccccc12,test_scaffolds
+COC(=O)c1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1,test_scaffolds
+Cc1nn(C)cc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C,test_scaffolds
+COC1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)CC1,test_scaffolds
+CC(C)Oc1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
+O=C(Nc1ccnc2ccc(Cl)cc12)c1cccnc1,test_scaffolds
+O=C(Cc1c[nH]c2ccccc12)N(CCO)Cc1ccccc1,test_scaffolds
+Cc1ncccc1-n1cccc1C(=O)NCc1ccc(Cl)cc1,test_scaffolds
+Cc1ccc(S(=O)(=O)NC(C)C2CC2)c(N)c1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)cc12,test_scaffolds
+Cc1ccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c(C)c1,test_scaffolds
+CCn1nc(C)c(C(=O)Nc2ccc(-n3cccn3)c(F)c2)c1C,test_scaffolds
+COc1ccccc1OCCSc1nncs1,test_scaffolds
+Cc1ccccc1CN1CC(C)Oc2ccc(N)cc21,test_scaffolds
+CCCCn1nnnc1CNC1CCCN(c2cccnn2)C1,test_scaffolds
+O=C(COCc1nc2ccccc2s1)Nc1nnc(C2CC2)s1,test_scaffolds
+COc1ccc(-n2nnnc2SCc2ccc(OC)c(F)c2)cc1,test_scaffolds
+Cc1cc(NC(=O)NCC(O)COc2cccc(F)c2)no1,test_scaffolds
+O=C(NCCOc1ccc(F)cc1)Nc1ccc(F)cc1,test_scaffolds
+CCC(=O)Nc1cccc(C(=O)NCCn2nc(C)c(CC)c2C)c1,test_scaffolds
+CC1=NC(c2ccc(F)cc2)=CC1C(=O)NCc1ccccn1,test_scaffolds
+Cc1cccc2nc(CSc3nnc(C4CCCCC4)o3)cn12,test_scaffolds
+CCOc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1OCC,test_scaffolds
+CCN(Cc1ccoc1)S(=O)(=O)CC1CCCCC1,test_scaffolds
+O=C(Nc1ccc(OCC(F)(F)F)cc1)Nc1cn[nH]c1,test_scaffolds
+CC(NC(=O)Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
+CCn1c(SCC(=O)Nc2c(C)n[nH]c2C)nnc1-c1ccco1,test_scaffolds
+CC(C)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
+CC(=O)Nc1cc(NC(=O)NC2CCCC(C)C2)ccc1C,test_scaffolds
+CC(=O)NCCC1CN(Cc2cccc3c(C)cccc23)CCO1,test_scaffolds
+CCOC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
+O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1ccco1,test_scaffolds
+O=C(NCCNc1ncccn1)NC1CCCCC1,test_scaffolds
+O=C1COC2(CCN(Cc3nccs3)CC2)CN1c1cccnc1,test_scaffolds
+COC(=O)c1cc(C)c2cc(OC)c(OC)cc2n1,test_scaffolds
+CC(NCc1ccccc1Cl)C(O)c1cccs1,test_scaffolds
+O=C(CCSc1nnc(-c2ccccn2)o1)N1CCCCC1,test_scaffolds
+COc1ccccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
+N#CCCN(CCC#N)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
+COc1ccc(CC(=O)NCc2ccccc2Cl)c(OC)c1,test_scaffolds
+Cc1ccccc1CNC(=O)C(N)c1ccc(N)cc1,test_scaffolds
+O=C(NCc1ccccn1)c1sc2cccc(F)c2c1Cl,test_scaffolds
+Cc1ccc(Oc2ccc(NC(=O)Nc3cn[nH]c3)cn2)cc1,test_scaffolds
+CCCCNC(=O)C1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
+COc1cc(OC)cc(-c2onc3c2CNCC3)c1,test_scaffolds
+COc1ccc(C(C)(C)CNC(=O)C2CCOC2)cc1,test_scaffolds
+COc1ccc(C(C)N(C)S(=O)(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
+Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4nc(C)oc4c3)cn2)n1,test_scaffolds
+O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1cnccn1,test_scaffolds
+CCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
+COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(Cl)c1,test_scaffolds
+Cc1ncnc2c1CCC(=O)N2CCc1c(C)noc1C,test_scaffolds
+Nc1cccc(-c2nc(-c3ccccc3N)cs2)c1,test_scaffolds
+CCC(C)n1ncc(C(=O)Nc2cccc3ccc(C)nc23)c1C1CC1,test_scaffolds
+Cc1nc(C(=O)N2CCCC2Cn2cccn2)cs1,test_scaffolds
+CC(C)C(=O)NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O,test_scaffolds
+CNC(=O)c1ccccc1C#CCNC(=O)c1c[nH]c2ccccc12,test_scaffolds
+CCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
+COCC1CCN(C(=O)C(C)Oc2ccc(SC)cc2)CC1,test_scaffolds
+CCNC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
+COc1ccc(NC(=O)c2cnc(N(C)C)nc2C)c(OC)c1,test_scaffolds
+COc1ccc(NCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
+CC(=O)N1CCCC(c2nccnc2Oc2ccccc2C)C1,test_scaffolds
+COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1C,test_scaffolds
+COc1ccc(-n2cc(CNC(=O)C3CCN(C(C)=O)C3)nn2)cc1,test_scaffolds
+CCOC(=O)c1cc(C#N)c(SC(C)C(=O)N2CCCC2)nc1C,test_scaffolds
+Fc1cccc(CN(Cc2cnc(C3CC3)s2)CC2CCCO2)c1,test_scaffolds
+CCC1CN(C)c2ccccc2CN1C(=O)CN1CCCOC1=O,test_scaffolds
+CCN1CCOCC1C(=O)NCc1ccccc1Cn1cccn1,test_scaffolds
+CC(C)(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1,test_scaffolds
+C=CCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
+COc1cc2c(-c3coc(N)n3)c[nH]c2cc1Cl,test_scaffolds
+CC(CNC(=O)c1ccc(F)c(F)c1)N1CCc2ccccc21,test_scaffolds
+O=C1c2ccccc2NC2(CCCC2)N1Cc1ccccc1,test_scaffolds
+O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1,test_scaffolds
+COCc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
+Cc1ccc(C(O)CSc2nncn2-c2ccccc2)c(C)c1,test_scaffolds
+O=C1OC(NCc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
+CCCOC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
+CCc1nnsc1C(=O)N1CC(NS(C)(=O)=O)C(C(C)C)C1,test_scaffolds
+CC(C(=O)Nc1cccc(-c2ccn[nH]2)c1)n1c(=O)oc2ccccc21,test_scaffolds
+COc1ccc(C)cc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
+CCCc1c(OC)nc2ccc(Cl)cn2c1=O,test_scaffolds
+Nc1ccccc1-n1nc(C(F)F)c2c1CCCC2,test_scaffolds
+CN(CCOCC1CC1)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
+CC(=O)c1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
+CC1CCCN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
+CCN(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+CC(C)C(C)(O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
+Cc1cc(COC(=O)c2nn(-c3ccccc3)c3c2CCC3)no1,test_scaffolds
+Cc1c(C)n(C2CCCCC2)c2ncnc(NCc3cccnc3)c12,test_scaffolds
+CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+Cc1nnsc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1,test_scaffolds
+Cc1noc(C)c1Cc1nn2c(C(C)C)nnc2s1,test_scaffolds
+N#Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
+CC(C)CCS(=O)(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
+CC(=O)c1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
+Cn1ncc(N2CCOC(CCNC(=O)N3CCCCC3)C2)cc1=O,test_scaffolds
+Clc1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
+O=C(NCc1ccc(-n2ccnc2)nc1)c1cc2ccccc2oc1=O,test_scaffolds
+Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2)c(=O)n3C)[nH]1,test_scaffolds
+Cc1c[nH]c(=NS(=O)(=O)c2cnn(-c3ccccn3)c2)s1,test_scaffolds
+N#Cc1ncn(CC(=O)c2ccc3c(c2)OCCCO3)n1,test_scaffolds
+Cc1ccccc1CC(C)NC(C)c1ccncc1,test_scaffolds
+COc1cc(NC(=O)Nc2ccc(F)cc2)ccc1N1CCCC1=O,test_scaffolds
+OCCc1nnc(CCOc2ccc(Cl)cc2Cl)o1,test_scaffolds
+CC(=O)c1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
+Cc1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
+CC(=O)Oc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
+CCOC(=O)COc1cc(C)nc2c(OCC)cccc12,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)N2CCOC(C)C2)c1C,test_scaffolds
+CC(Sc1ccccn1)C(=O)N1CCCC1C(N)=O,test_scaffolds
+O=C(c1ccc(O)cc1)C1CCN(C(=O)C2CCOCC2)CC1,test_scaffolds
+Cn1ccnc1C(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
+CC(Oc1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
+O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1ccon1,test_scaffolds
+O=C(COc1ccccc1O)NCc1cccs1,test_scaffolds
+COCCNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
+CC(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)C)c1O,test_scaffolds
+Cn1ccnc1SCC1CCN(C(=O)C2CCC2)CC1,test_scaffolds
+Cc1ncn(CC(O)c2ccc(C(F)(F)F)cc2)c(=O)c1C,test_scaffolds
+CCCOc1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
+Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
+CCOCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
+CC(Sc1ccccn1)C(=O)NCc1ccccn1,test_scaffolds
+O=C1CCc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21,test_scaffolds
+O=C(NCc1cccc(-c2ccccn2)c1)N1CCCCC1CCO,test_scaffolds
+Cc1ccccc1C(NS(=O)(=O)C1CCOCC1)C1CC1,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1nc2ccccc2s1,test_scaffolds
+Cc1nc(C2CCCN(C(=O)c3ncccn3)C2)sc1C,test_scaffolds
+Cc1cc(NC(=O)c2ccccn2)n(-c2nc3ccccc3s2)n1,test_scaffolds
+CC1CN(CC(=O)N2CCC3(CC2)OCCO3)CC(C)O1,test_scaffolds
+CNC(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
+CCc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test_scaffolds
+CCN(CC1CCCO1)C(=O)C(C)NC(=O)c1ccc(Cl)cc1,test_scaffolds
+Cc1nc(Nc2ccc(C#N)cc2)c2c(n1)c(C)nn2C,test_scaffolds
+COc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1OC,test_scaffolds
+COc1ccc(Cl)cc1N1CCC(NC(=O)c2cnc(C)cn2)C1,test_scaffolds
+O=C(Nc1cnn(CC(F)F)c1)Nc1ccccc1OC(F)F,test_scaffolds
+Nc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1,test_scaffolds
+CCCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
+CCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)no1,test_scaffolds
+CCOC(=O)CCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
+COCCn1nnc2ccc(NC(=O)C3CCCCC3)cc2c1=O,test_scaffolds
+CN(CCN1CCOCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
+O=C(CCCOc1ccccc1Br)N1CCOCC1,test_scaffolds
+Cc1cc(NC(=O)NCC2CCCO2)ccc1C(=O)N(C)C,test_scaffolds
+CC(OC(=O)CSc1nnnn1C1CC1)c1ccc(Cl)cc1,test_scaffolds
+CCN(C(=O)Cn1c(C)c(C)sc1=O)c1cc(C)ccc1C,test_scaffolds
+CCCOc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
+Cc1nnc(SCc2noc(Cc3ccccc3)n2)s1,test_scaffolds
+CC(=O)N1CCCC(C(=O)N2CCC(Cc3noc(C)n3)CC2)C1,test_scaffolds
+COc1ccc(Cl)cc1Cn1nnc2ccccc2c1=O,test_scaffolds
+O=C(CCSc1ccccn1)NCC(=O)Nc1cccc(F)c1,test_scaffolds
+COc1cccc(CCNC(=O)C2CNCC(=O)N2)c1OC,test_scaffolds
+COc1c(C)cnc(CN(C)C(=O)CC2CCCC2)c1C,test_scaffolds
+Cc1noc(C)c1Cc1ccc(C(=O)NCC2CC2)o1,test_scaffolds
+Cc1ccc(C)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
+Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,test_scaffolds
+CC(=O)NCCNC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
+COc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
+Cn1nccc1CNC(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
+Cc1ccc(C)c(C(N)C(=O)NCc2ccccc2)c1,test_scaffolds
+CC(C)(C)n1ncc2c1CCCC2NC(=O)CCc1ccccc1O,test_scaffolds
+Cc1cccc(OCCC(=O)Nc2cc(N)ccc2F)c1,test_scaffolds
+CC(C)CC1COCCN1CC(=O)N1CCc2ccccc2C1,test_scaffolds
+CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(C)c(F)c1C)C2,test_scaffolds
+COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
+COC(=O)Cc1cc(C)nc2c(OC)ccc(OC)c12,test_scaffolds
+CC(=O)c1ccccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
+CC1CCc2sc(C(=O)Nc3ccon3)cc2C1,test_scaffolds
+CCN(CC)C(=O)COc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
+Cc1csc(=O)n1CCC(=O)NC(C1CC1)C1CC1,test_scaffolds
+c1ccc2c(c1)nc1[nH]nc(SCCN3CCOCC3)n12,test_scaffolds
+COc1ccc(NC(=O)COC(=O)C2CC2C)cc1OC,test_scaffolds
+COc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1C,test_scaffolds
+Cc1cc2cc(NC(=O)N3CCCCC3c3cccnc3)ccc2o1,test_scaffolds
+COC1CCCCC1NC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
+O=C1CCCCCN1CC(=O)N1CCCC(OCc2ccccc2)C1,test_scaffolds
+COc1ccc2nc(C(=O)N(C)CC(=O)NC(C)C)ccc2c1,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)NC(C)c2ccc(Br)cc2)c1,test_scaffolds
+COCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
+Cc1nc2cc(NC(=O)CCNc3ncccn3)ccc2o1,test_scaffolds
+Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
+OCc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)on1,test_scaffolds
+CCOCCN(CC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+CSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
+COc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
+O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccncc1,test_scaffolds
+COCC(N)c1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
+CCOc1cc(C)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
+CCn1nc(C)cc1C(=O)NCC1(O)CCC(C(C)(C)C)CC1,test_scaffolds
+CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+O=C(Nc1ccncc1)c1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
+Cc1ccc(C(=O)NCc2cc(C)oc2C)c(C)n1,test_scaffolds
+N#CCc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
+Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,test_scaffolds
+Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
+CCN(C(=O)CCOc1ccccc1N)c1ccccc1,test_scaffolds
+Cc1nc(C2CCCN(C(=O)C3CCOC3)C2)sc1C,test_scaffolds
+Cc1cccc(C)c1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
+O=C(Cc1ccc[nH]1)NCCNC(=O)c1cccnc1,test_scaffolds
+Cn1nc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1C1CC1,test_scaffolds
+Cc1nn(C)c(C)c1NC(=O)Nc1cccc(Br)c1,test_scaffolds
+CCC(=O)c1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
+Cn1ncc2c(N3CCCC3c3cccc4ccccc34)ncnc21,test_scaffolds
+COc1cccc(COCC(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
+CCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
+COc1ccc2c(C(=O)N3CCc4ccccc43)cc(=O)oc2c1,test_scaffolds
+CC(=O)Nc1ccc(F)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
+CCOc1ccc(C(C)NC(=O)c2cccn2C)cc1,test_scaffolds
+Cc1cc(NC(=O)CSc2ccccc2C)no1,test_scaffolds
+O=C(CSc1nnc2ncccn12)NCc1ccco1,test_scaffolds
+COc1cccc(OC)c1OCCOc1ccccc1,test_scaffolds
+Cc1csc(C2CC3CN(C(=O)c4cc(C)on4)CCC3O2)n1,test_scaffolds
+O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CC(n2ccnn2)C1,test_scaffolds
+Cc1cc(=O)n2ncc(C(=O)Nc3cc(F)ccc3F)c2[nH]1,test_scaffolds
+CC1CCC2(CC1)OCC(CNc1ncccn1)O2,test_scaffolds
+O=C(CN1C(=O)C2CCCN2c2ncccc21)NC1CCCC1,test_scaffolds
+N#Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)c(Cl)c1,test_scaffolds
+CN(CC(N)=O)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
+CC1Cc2ccccc2N1C(=O)CS(=O)(=O)c1ccccc1F,test_scaffolds
+O=C(COC(=O)c1cccs1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+O=C(NCc1ccc2c(c1)OCO2)NCC(O)c1ccc(Cl)cc1,test_scaffolds
+COc1cc(C(C)=O)ccc1OC(=O)c1ccccc1OC,test_scaffolds
+COCC(=O)N1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
+CN(C(=O)c1cc[nH]n1)C1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
+Cc1nc(C(=O)NC(C)CN2CCOCC2)nn1-c1ccc(F)cc1,test_scaffolds
+O=C(CCc1ccsc1)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
+Cc1cc(-c2ccccc2C)c(C#N)c(N2CCOCC2)n1,test_scaffolds
+Cc1nc(CN(C)C(=O)Nc2ccc3c(c2)C(=O)CCC3)no1,test_scaffolds
+COc1ccccc1NC(=O)N1CCc2cn(C)c3cccc(c23)C1,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)c(C)o2)c1C,test_scaffolds
+COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C,test_scaffolds
+CC(C)c1ncc(Cl)c(C(=O)NCc2cscn2)n1,test_scaffolds
+CCCn1cc(Br)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
+COCCNc1c(C)c(C)nc2cc(-c3cc(C)oc3C)nn12,test_scaffolds
+Cc1cc(NCc2ccc(CO)cc2)n2nc(C)cc2n1,test_scaffolds
+Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,test_scaffolds
+CCNc1cc(N2CCOCC2)nc(SC)n1,test_scaffolds
+Cc1cccc(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
+CN(C)C(=O)COc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
+c1csc(-c2noc(CCc3cscn3)n2)c1,test_scaffolds
+CCCNC(=O)N1CCCC(C)(C(=O)NCc2cccc(OC)c2)C1,test_scaffolds
+Cc1c(C(=O)N2CC(C)Oc3ccccc32)oc2ccc(F)cc12,test_scaffolds
+O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)N1CCCCC1,test_scaffolds
+Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)CCc1ccccc1F,test_scaffolds
+C=CCNC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
+C#CCSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1,test_scaffolds
+NC(=O)c1cccc(CNC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
+O=C(NCC1CCN(c2cccc(Br)c2)C1)NC1CC1,test_scaffolds
+Nc1cc(Cl)ccc1C(=O)NCCC1CCCC1,test_scaffolds
+Cc1ccc(CC(=O)NCCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
+CC(=O)c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
+Cc1n[nH]cc1NC(=O)Nc1cccc(C(N)=O)c1C,test_scaffolds
+Cc1cc(NC(=O)NC2CC2)ccc1C(=O)OC(C)(C)C,test_scaffolds
+CCOc1cc(N)cnc1NCCc1c[nH]c2ccccc12,test_scaffolds
+CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
+O=C(NCCNc1ncc(Cl)cc1Cl)C1CC1,test_scaffolds
+Cc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2)cc1C,test_scaffolds
+Cn1cc(CCCSc2nnc(N3CCCC3)n2C2CC2)cn1,test_scaffolds
+CCC1CCCCN1C(=O)CCNC(=O)c1ccco1,test_scaffolds
+O=C(NCc1ccccc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,test_scaffolds
+CCOC(=O)c1nn(CC)c2c1CN(C(=O)c1csc(C)n1)CC2,test_scaffolds
+COc1cc2nc(COc3ccc(C)cc3)[nH]c2cc1OC,test_scaffolds
+COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1OC,test_scaffolds
+c1cncc(CN(Cc2cccc3cn[nH]c23)CC2CCCO2)c1,test_scaffolds
+Nc1nc(S(=O)(=O)Cc2cccc(Cl)c2)n[nH]1,test_scaffolds
+COc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1,test_scaffolds
+OCc1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
+CC1(NC(=O)CCC2CCOCC2)Cc2ccccc2C1,test_scaffolds
+O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccnc1,test_scaffolds
+Cc1n[nH]c(SCC(=O)Nc2ccccc2Cl)nc1=O,test_scaffolds
+Cc1cccc(C)c1OCC(O)CN1CCOC(C(N)=O)C1,test_scaffolds
+CCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
+Cc1cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(C)o1,test_scaffolds
+C=CCn1cc(C#N)c2ccc(C(F)(F)F)nc21,test_scaffolds
+Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CCOCC1,test_scaffolds
+Cc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21,test_scaffolds
+CCOC(=O)COC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
+Cn1ncc2c1CCCC2NC(=O)Cc1ccc(F)cc1,test_scaffolds
+CNC(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
+Cc1cc(C)c(OCCNc2ncccc2C(N)=O)c(C)c1,test_scaffolds
+COc1cc(OC)cc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
+COCCC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
+CC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
+Cc1noc(C)c1CNC(=O)N1CCOC(CCc2ccccc2)C1,test_scaffolds
+COc1ccc(C(F)(F)F)cc1-c1ccc[nH]c1=O,test_scaffolds
+O=C(Cn1cnnn1)NCc1ccc(OCC2CCCO2)cc1,test_scaffolds
+O=C(Nc1nc(-c2cccc3ccccc23)n[nH]1)c1ccsc1,test_scaffolds
+O=C(c1ccccn1)N(CCc1cccs1)Cc1ccoc1,test_scaffolds
+CCCc1nnc(NC(=O)C(CC)Oc2ccc(F)cc2)s1,test_scaffolds
+COCCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
+Cc1noc(C)c1CC(=O)N1CCCSc2ccccc21,test_scaffolds
+O=C(COC(=O)CC1CCCC1)Nc1ccc2c(c1)OCO2,test_scaffolds
+CCOc1cc2c(cc1NC(=O)c1cc(C)n(CC)c1C)OC(C)C2,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3cc(C)ccc3C)CC2=O)cc1,test_scaffolds
+CC(C)Oc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
+CC(NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1,test_scaffolds
+O=C(NCc1cccnc1)Nc1ncn(C2CCCCC2)n1,test_scaffolds
+O=C(NCC(=O)N(Cc1ccsc1)C1CC1)c1ccccc1,test_scaffolds
+CC1CCC(C)N(C(=O)Nc2ccccc2OC2CCOC2)C1,test_scaffolds
+CCN(C(=O)c1nc(C)n(-c2ccccc2Cl)n1)C1CCCC1,test_scaffolds
+CC(Cc1c(Cl)cccc1Cl)NC(=O)c1cccc(=O)n1C,test_scaffolds
+Cc1cc(OCCc2ncc(N)cn2)ccc1Cl,test_scaffolds
+CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
+CN1C(=O)CC(C(=O)Oc2ccccc2)C1c1cccnc1,test_scaffolds
+CCc1ccc(CNc2ccc(CC(=O)NC)cc2)o1,test_scaffolds
+NC(=O)C1CCCN1S(=O)(=O)c1c(Cl)cccc1Cl,test_scaffolds
+CN(C)C(=O)CCNC(c1cccs1)c1cccs1,test_scaffolds
+O=C(CNC(=O)c1ccccc1)NCc1cccc2ccccc12,test_scaffolds
+Cc1cc(NC(=O)C(C)Sc2n[nH]c3nc4ccccc4n23)no1,test_scaffolds
+N#Cc1ccc(OCCN2CCN(CC(O)c3ccco3)CC2)cc1,test_scaffolds
+COc1ccc(SCC(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
+O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCc2ccccc2C1,test_scaffolds
+CNS(=O)(=O)c1ccc(C(=O)NC(C)c2cccnc2)o1,test_scaffolds
+CN(CCCNC(=O)Nc1cnc2ccccc2c1)S(C)(=O)=O,test_scaffolds
+Cc1occc1C(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
+Cc1n[nH]cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
+COC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N,test_scaffolds
+CCc1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
+CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(C)o1,test_scaffolds
+CC1CC(C)CN(C(=O)C(C)Oc2cccc(F)c2)C1,test_scaffolds
+C=CCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
+CCN(CC1CCOC1)C(=O)c1ccc2ncsc2c1,test_scaffolds
+C=CCN(CC=C)S(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
+COc1ccccc1C1CC(=O)Nc2nc(C)[nH]c(=O)c21,test_scaffolds
+COc1ccc(OC)c(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
+COc1cc(C)c(C(=O)NCc2ccnn2C)cc1OC,test_scaffolds
+O=C(Nc1cccc(F)c1)c1ccnc2ccccc12,test_scaffolds
+NC(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
+COC(=O)C(NC(=O)C1CC1C)c1ccc(Cl)c(F)c1,test_scaffolds
+CC(C)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
+CCOc1cc(CNC(=O)C2CC2C)ccc1OC(F)F,test_scaffolds
+O=C(COc1cccc(-c2nnco2)c1)NCc1ccc(F)cc1,test_scaffolds
+O=C(NCC1(O)CCCCC1)c1ccc2cccc(Cl)c2n1,test_scaffolds
+CCc1c(C)sc2ncn(C(C)c3nncn3CC)c(=O)c12,test_scaffolds
+COCC1CC2(CCN(C(=O)c3csc4ccccc34)CC2)CO1,test_scaffolds
+CCOC(=O)C(N)Cc1c(F)ccc2cccnc12,test_scaffolds
+OCCOc1ccnc2cc(C(F)(F)F)ccc12,test_scaffolds
+c1cnc(-c2nn3c(-c4cnccn4)nnc3s2)cn1,test_scaffolds
+COc1cc(CSc2cc(N3CCOCC3)ncn2)cc(OC)c1,test_scaffolds
+c1coc(-c2csc(CCNCc3ccncc3)n2)c1,test_scaffolds
+OCC1CCCN1c1cc(NC2CCCOC2)ncn1,test_scaffolds
+Cn1ccnc1C(NC(=O)c1ccc(=O)n(C)n1)c1ccc(F)cc1,test_scaffolds
+CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,test_scaffolds
+CC(C)(C(=O)Nc1ccn(Cc2ccncc2)n1)c1ccccc1F,test_scaffolds
+Cc1ccccc1OCC(=O)Nc1cc(-c2ccccc2)no1,test_scaffolds
+CCCCn1nc2c3c(nc(-c4ccncc4)n2c1=O)CCCC3,test_scaffolds
+Nc1cccc(OCCCSc2ncnc3sccc23)c1,test_scaffolds
+O=C(c1c(F)cccc1F)N1CCCC1c1ccc(F)cc1,test_scaffolds
+CCCOCC(=O)NCc1cccc2cccnc12,test_scaffolds
+CC(C)c1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
+CCCCCCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
+CC(=O)Nc1ccc(F)c(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
+Cc1ccc2nc(C)c(C(=O)Nc3ccc(CNC(N)=O)cc3)cc2c1,test_scaffolds
+O=C(Cc1ccc(F)c(F)c1)Nc1cccnc1-n1cncn1,test_scaffolds
+O=C(NCc1ccc(F)cc1)c1cccn1-c1cccnc1,test_scaffolds
+CC(C)NC(=O)CCCNC(=O)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
+O=C(COc1ccc2c(c1)CCC2)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
+CCCc1c(C(=O)NCCc2ncc(C)s2)[nH]c(C)c1C(C)=O,test_scaffolds
+Cc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12,test_scaffolds
+Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1,test_scaffolds
+COC(=O)N1CCC(NC(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
+CCNC(=O)c1cccc(CNC(=O)C(C)(C)c2ccccc2F)c1,test_scaffolds
+Cc1ncc(CNC(=O)Nc2ccc(CN3CCCC3=O)cc2)s1,test_scaffolds
+CCc1n[nH]c(SCC(=O)c2ccc(O)cc2O)n1,test_scaffolds
+O=C(Nc1ccc(F)cc1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
+COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cn1,test_scaffolds
+Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)on1,test_scaffolds
+COC(=O)c1cnc(NC(=O)C2CCCC2)s1,test_scaffolds
+COc1ccc(C(O)C(C)NC(=O)c2ccc3nncn3c2)cc1,test_scaffolds
+C#CCN(Cc1ccc(F)cc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
+Cc1noc(C2CCCCN2C(=O)c2cc(-c3ccccc3)on2)n1,test_scaffolds
+COc1ccc(CC(=O)CC2CCCO2)cc1Br,test_scaffolds
+CCOc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
+Cc1csc2nnc(-c3csc(NC(C)C)n3)n12,test_scaffolds
+N#CC(Cc1cccs1)C(=O)N1CCc2ccccc2C1,test_scaffolds
+CC1(C)COC(Cc2cccc(Br)c2)=N1,test_scaffolds
+C#CCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
+Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1C,test_scaffolds
+Cc1ccc(C(=O)NCCCN2CCCC2=O)s1,test_scaffolds
+COC(=O)NCC(=O)NCc1cccc2cccnc12,test_scaffolds
+Cc1ccc(-c2noc(COCC(F)(F)C(F)F)n2)nn1,test_scaffolds
+COc1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
+c1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1,test_scaffolds
+COCCN1CCN(C(=O)c2cccc(-n3ccnc3)c2)CC1=O,test_scaffolds
+Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1Cl,test_scaffolds
+COc1cccc(N2CCN(Cc3nc(C(N)=O)no3)CC2=O)c1,test_scaffolds
+COc1ccc2oc(C)c(C(=O)Nc3cccc(C)c3C(N)=O)c2c1,test_scaffolds
+O=C(COc1ccccc1)NCC(=O)Nc1ccccc1,test_scaffolds
+COC(=O)c1ccc(CNC(=O)c2ccc(C)n2C)cc1,test_scaffolds
+Nc1cc(F)ccc1NC(=O)Cn1ccsc1=O,test_scaffolds
+CCCn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
+COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(C(C)=O)CC1,test_scaffolds
+COc1ccc(-c2nc(CNc3c(F)cccc3F)no2)cc1,test_scaffolds
+COc1cccc(C(=O)NCCc2cnn(C)c2C)c1F,test_scaffolds
+CCN1CCN(C(=O)C2Cc3ccccc3CN2C)CC1,test_scaffolds
+Cc1ccc(-n2nnc(C(=O)Nc3nnc(C)s3)c2C)cc1,test_scaffolds
+C=CCSc1nnc(Cn2cnc3ccccc32)n1C,test_scaffolds
+Cc1cc2nc(C)c(CCC(=O)Nc3ccc(F)cc3)c(C)n2n1,test_scaffolds
+O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(F)cc1,test_scaffolds
+CC(C)COC1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
+CC1CCc2onc(C(=O)Nc3ccccc3C(N)=O)c2C1,test_scaffolds
+CCn1cc(CC(=O)NCC(C)C)c2cccnc21,test_scaffolds
+CCc1cc(C(=O)N2CCOC(C)C2)sc1C,test_scaffolds
+Cc1ccn2c(CN3CCN(Cc4cccc(O)c4)CC3)cnc2c1,test_scaffolds
+CC1CCCCN1C(=O)CSc1nnc(-c2cccc(F)c2)o1,test_scaffolds
+O=C(NC1COc2ccccc2C1=O)c1cccc2cn[nH]c12,test_scaffolds
+CC1COCCN1CC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
+COc1cc(OC)nc(NCc2cccc(C)c2)n1,test_scaffolds
+Cc1cc(C(=O)NCCN(C)S(C)(=O)=O)c2ccc(C)c(C)c2n1,test_scaffolds
+CC(C)n1cnnc1CNC(=O)c1csc(Nc2ccccn2)n1,test_scaffolds
+CC(C)Cn1cc[nH]c1=NC(=O)CSc1ccc2c(c1)OCCO2,test_scaffolds
+O=C(CCOc1ccccc1)Nc1cccc(F)c1F,test_scaffolds
+Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n(N)c1=O,test_scaffolds
+CC(C)CCn1nnc(CO)c1CCc1ccccc1,test_scaffolds
+O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccncc1,test_scaffolds
+COc1sc(CN2C(C)COCC2C)cc1Br,test_scaffolds
+COc1ccc(N)cc1COCc1ccccc1Cl,test_scaffolds
+CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1,test_scaffolds
+COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2cc(C)on2)n1,test_scaffolds
+CC1NC(=O)C2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O,test_scaffolds
+CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1,test_scaffolds
+Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,test_scaffolds
+CC(C)c1ccc(C2CCCN2C(=O)Cn2nnnc2C(C)C)cc1,test_scaffolds
+CC(C)n1nccc1NC(=O)CCCOc1ccccc1Cl,test_scaffolds
+Cc1cc(C(N)=O)c2c(Cl)c(Cl)cc(Cl)c2n1,test_scaffolds
+Cc1ccccc1CNC(=O)NCc1cccc(NS(C)(=O)=O)c1,test_scaffolds
+Cc1occc1COC(=O)Cc1ccc(OCC#N)cc1,test_scaffolds
+CSc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
+COc1cc(NCc2ccc(CO)o2)ccc1Br,test_scaffolds
+Nc1cccc(-n2c(CCO)nc3ccc(F)cc32)c1,test_scaffolds
+Cc1oc2nc[nH]c(=O)c2c1C(=O)NCCCOC(C)C,test_scaffolds
+CN(C)C(=O)CN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
+Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccnc(C)c2)c(C)c1,test_scaffolds
+Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
+CCCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
+Nc1nc(SCCSc2ccccc2F)n[nH]1,test_scaffolds
+C=CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
+N#Cc1ccccc1N1CCCN(C(=O)CCc2ccccc2O)CC1,test_scaffolds
+O=C1CCC2(CCCO2)CCN1Cc1nc(-c2ccccc2)no1,test_scaffolds
+CNC(=O)NCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
+NC(=O)C1CN(C(=O)c2cc3sc4ccccc4c3s2)CCO1,test_scaffolds
+O=C(NCC(=O)N1CCOCC1)Nc1ccc(Br)cc1,test_scaffolds
+O=C(CC1CCCCC1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
+CC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
+CCc1csc(CNC(=O)C(N)c2ccccc2)n1,test_scaffolds
+CC(CN1CCOCC1)NC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
+CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
+c1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)cc1,test_scaffolds
+Cc1c(Cl)cccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
+CC(C)N(C(=O)COc1ccccn1)C1CCCC1,test_scaffolds
+O=C(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)NC1CC1,test_scaffolds
+CCCC(C)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
+O=C(Nc1cnn(CC(F)(F)F)c1)c1nn2cccnc2c1Cl,test_scaffolds
+Cc1n[nH]c(C)c1C1CCCCCN1C(=O)NCCC1CC1,test_scaffolds
+Cc1cc(NC(=O)COC(=O)c2ccccc2)no1,test_scaffolds
+O=C(CCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(-c3nnco3)cc2)c1C,test_scaffolds
+O=c1c2nnc3ncnn3c2ccn1CCc1ccccc1,test_scaffolds
+CNC(=O)c1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1,test_scaffolds
+O=C(OCc1ccc(Br)cc1)c1cccnc1,test_scaffolds
+CNc1snc(C)c1C(=O)N1CCC(N(C)c2cccnn2)CC1,test_scaffolds
+CCOC(=O)c1ccc2nnc(NCC3CCCC3)n2c1,test_scaffolds
+COc1ccc2c(c1)C(=O)CCN2C(=O)c1cc2ccccc2o1,test_scaffolds
+CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2Cc1ccccc1,test_scaffolds
+CCCNC(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
+O=C(OCC(F)(F)F)c1cccc2cccnc12,test_scaffolds
+CCC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
+CN(Cc1nccn1C(F)F)C(=O)c1cc2c(cc1O)OCO2,test_scaffolds
+CCOCC1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
+Cc1cc(Cl)cc2c(=O)n(C(C)Cn3cccn3)cnc12,test_scaffolds
+Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)c(C)c1,test_scaffolds
+Cn1cccc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1=O,test_scaffolds
+CC(C)(CNC(=O)NC1CCc2c(O)cccc21)c1ccncc1,test_scaffolds
+CCOc1ccc(CC(=O)NCc2cn[nH]c2)cc1,test_scaffolds
+C#CCN1CCN(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
+Cc1[nH]ncc1CCCNc1nc(C(F)(F)F)nc2ccccc12,test_scaffolds
+COCc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
+C#CCN1CCN(C(=O)NC(COC)C2CC2)CC1,test_scaffolds
+N#Cc1cccnc1NCCOc1ccc(F)cc1F,test_scaffolds
+Cc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1N,test_scaffolds
+COc1ccc(C2(C(=O)NCCC(=O)NC(C)C)CCCC2)cc1,test_scaffolds
+CN(Cc1ccccc1)C(=O)c1onc(-c2ccccn2)c1N,test_scaffolds
+CCCn1c(=O)oc2cc(NC(=O)c3cccc(OC)c3)ccc21,test_scaffolds
+Cc1nc(CNC(=O)Nc2ccc(F)nc2)c(C)s1,test_scaffolds
+Cc1cc(C)nc(N2CCC(c3n[nH]cc3C)CC2)n1,test_scaffolds
+CCCc1nnsc1C(=O)Nc1ccc(-n2ccnc2C)nc1,test_scaffolds
+CN1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
+CCc1ccc(C(O)Cn2ccc(C)cc2=O)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1ccc(-c2cccnc2)cc1,test_scaffolds
+Cc1ccccc1OCCc1nnc(SCC#N)o1,test_scaffolds
+CC(C)CC(O)C1CCN(C(=O)c2ccccc2N2CCCC2)CC1,test_scaffolds
+COc1ccc(N2CCN(CC(=O)Nc3nccs3)C2=O)cc1,test_scaffolds
+NS(=O)(=O)c1ccc(CC(=O)NCc2ccoc2)s1,test_scaffolds
+Cc1nnsc1CN(C)C(=O)c1cccc(Cl)c1,test_scaffolds
+COCc1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)cs1,test_scaffolds
+CCC(CC)N(C)C(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
+Cc1nc(COC(=O)CCSc2ccccn2)sc1C,test_scaffolds
+O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1,test_scaffolds
+Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)CC(=O)N2,test_scaffolds
+COc1ccc2cc(NC(=O)c3cc(=O)c(OC)co3)cnc2c1,test_scaffolds
+COCC(=O)N1CCC(O)C1Cc1cnn(C)c1,test_scaffolds
+O=C(NCCCn1ncc2c(Cl)cccc21)c1cccnc1,test_scaffolds
+CC1CCCC(C)N1C(=O)COc1cccc(C(=O)NCCO)c1,test_scaffolds
+COc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1OC,test_scaffolds
+COC(=O)CS(=O)(=O)c1cccc2cccnc12,test_scaffolds
+O=C(Cc1ccc[nH]1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+CC1CCN(C(=O)Cc2csc(NC(=O)C3CCCC3)n2)CC1,test_scaffolds
+CSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
+COC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
+CCOC(=O)C(O)Cc1nc2cc(N(C)C)ccc2o1,test_scaffolds
+CCOc1ccc(OCc2nc3ccccc3n2CCO)cc1,test_scaffolds
+CCN1CC(COC(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1=O,test_scaffolds
+O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1C(F)(F)F,test_scaffolds
+Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
+C=CCNC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1,test_scaffolds
+Cc1ccc(-c2noc(CN(C)Cc3ccoc3C)n2)cc1F,test_scaffolds
+COc1ccc(CN(C)C(=O)C2CC2C)c(OC)c1,test_scaffolds
+N#Cc1cn(CC(=O)Nc2cc(F)ccc2F)c2ccccc12,test_scaffolds
+O=C(CO)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
+CC(=O)N(C)Cc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
+COc1cccc2c1N(CC(=O)Nc1cc(C)nn1C)CCC2,test_scaffolds
+COc1cc2nc(-c3ccsc3)n(C)c(=O)c2cc1OC,test_scaffolds
+CC(C(=O)Nc1ccc(F)cc1F)N1CCN(CC(F)F)CC1,test_scaffolds
+CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)cc1)n2C,test_scaffolds
+COc1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
+N#CC1CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
+CN(CC1CC1)C(=O)Cc1csc(NC(=O)c2ccco2)n1,test_scaffolds
+Cn1cnnc1SCCc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
+COc1cccc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,test_scaffolds
+CCc1nnsc1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
+O=C(NCCc1cc2ccc(F)cc2[nH]c1=O)c1cccs1,test_scaffolds
+Cc1ccc(C(=O)NCc2cc3c(cc2C)OCCCO3)cc1,test_scaffolds
+CCCOc1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
+COC(=O)N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1,test_scaffolds
+CC(C)Oc1ncccc1CNC(=O)c1cc[nH]n1,test_scaffolds
+Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCNC(=O)c1ccco1,test_scaffolds
+Nc1cccc(-n2c(CCO)nc3ccccc32)c1,test_scaffolds
+CC(NS(=O)(=O)c1cn(C)nc1N)C1CCCCC1,test_scaffolds
+CC(NS(=O)(=O)c1cnn(C)c1)c1cccnc1,test_scaffolds
+Cc1csc(C2CCCN(Cc3c[nH]nc3-c3cccs3)C2)n1,test_scaffolds
+Nc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
+CCOC(=O)C(N)Cc1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
+Nc1nc(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]1,test_scaffolds
+Cc1cc(C(=O)Nc2ccc(-c3csnn3)cc2)c(C)n1C1CC1,test_scaffolds
+COC(=O)CNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
+Cc1nccc(C(=O)NCCNc2ncccn2)n1,test_scaffolds
+COc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
+Cc1ccccc1Nc1nc(C(=O)N2CCOCC2)cs1,test_scaffolds
+COC(=O)c1ccc(Cl)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
+COc1ccc(NC(=O)c2ccc(C)cc2)cc1N1CCCCC1=O,test_scaffolds
+COCCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
+O=C(Nc1ccc(C(=O)Nc2nccs2)cc1)c1ccccc1,test_scaffolds
+COc1ccccc1CN(C(=O)c1ccc(=O)n(C)n1)C1CC1,test_scaffolds
+Cc1cccc(-n2c(C)nnc2SCC(O)c2ccccc2)c1,test_scaffolds
+COc1ccc(CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
+Fc1ccc(CNC(Cc2ccsc2)c2nccs2)cc1,test_scaffolds
+CC(Cn1ccnc1)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
+Cc1cc(NC(=O)c2oc3ccccc3c2COC(C)C)ccn1,test_scaffolds
+CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
+Nc1c(Cl)cnc2c(OC(F)(F)F)cccc12,test_scaffolds
+CN(C(=O)CCC(C)(C)c1ccccc1)c1ncccc1F,test_scaffolds
+O=C(CNC(=O)Cc1ccccc1)NCCc1c[nH]c2ccccc12,test_scaffolds
+CS(=O)(=O)N1CCCc2sc(C(=O)N3CCCC3)nc21,test_scaffolds
+Cc1cc(C)n(-c2ccc3c(c2)OCCO3)c(=O)c1C#N,test_scaffolds
+CNC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1C,test_scaffolds
+N#Cc1ccc(F)c(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
+CC(Sc1nncn1C)C(=O)NCCc1ccccc1,test_scaffolds
+N#CCc1nc(-c2cc(Br)ccc2F)cs1,test_scaffolds
+NS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3)CCCCC2)o1,test_scaffolds
+CC1CCC(NC(=O)c2cccc(-n3cnnn3)c2)CC1,test_scaffolds
+COC(=O)C1CCCCN1C(=O)COc1ccccc1,test_scaffolds
+COc1ccccc1N1CC(C(=O)Nc2cccc(O)c2)CC1=O,test_scaffolds
+COc1cccc(OC)c1OCCOc1ccc(C)c(N)c1,test_scaffolds
+CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc21,test_scaffolds
+Nc1cccc(-n2c(CO)nc3cccc(F)c32)c1,test_scaffolds
+Nc1cc(F)cc2c(C(=O)NCc3ccc(Cl)cc3)nccc12,test_scaffolds
+CC(C)NC(=O)CCCNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
+Cc1ccc(NC(=O)Cc2ccc[nH]2)cc1OCC1CCOCC1,test_scaffolds
+O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1Cl,test_scaffolds
+CCOC1COC2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1,test_scaffolds
+COCCNC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
+CS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
+O=C(CSc1nc2ccccc2o1)NCCC(=O)NC1CCCC1,test_scaffolds
+Cc1nnc2sc(NC(=O)COc3ccccc3)nn12,test_scaffolds
+Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,test_scaffolds
+CCOC1CC(N(C)C(=O)Nc2cccc(C(N)=O)c2)C12CCCC2,test_scaffolds
+CC(=O)N(C)c1ccc(NCc2cccc(-c3ccccn3)c2)cc1,test_scaffolds
+Cc1nn(CC(=O)N2CCCCCC2)c(C)c1S(=O)(=O)N(C)C,test_scaffolds
+Cc1ccsc1CN1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1,test_scaffolds
+CCOc1cccc(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
+O=C(NCc1cc(-c2ccccc2)on1)Nc1ccncc1,test_scaffolds
+CC(C)N(C)c1ccc(NC(=O)NC2CC2)cc1F,test_scaffolds
+COc1ccc(C(O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1,test_scaffolds
+CC(NC(=O)Cc1ccc(F)c(F)c1)c1cnn(C)c1,test_scaffolds
+CC(C)Oc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
+CC(NC(=O)c1ccc[nH]1)c1cccc(-n2cccn2)c1,test_scaffolds
+COc1cc(C(=O)N2CCOC(C)C2)ccc1OCc1ccccc1,test_scaffolds
+Cc1cc(NC(=O)NS(=O)(=O)Oc2ccc(F)cc2F)no1,test_scaffolds
+O=C(Nc1cccnc1)N1CCCC1c1ccccc1,test_scaffolds
+CCc1ccc(-c2noc(CN3CCOC(CC(=O)OC)C3)n2)cc1,test_scaffolds
+O=C(NC(c1ccc(Cl)cc1)c1ncon1)C1CCOC1,test_scaffolds
+O=C(NC1CC1)c1cccc(OC(=O)C2CCOCC2)c1,test_scaffolds
+CSc1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
+CC1(C(N)=O)CN(Cc2cnc(-c3ccccc3)nc2)CCO1,test_scaffolds
+Cc1cc(NS(=O)(=O)c2c(C)cc(-n3cnnn3)cc2C)no1,test_scaffolds
+CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2cc(C)ccc2C)cc1,test_scaffolds
+O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCCS1(=O)=O,test_scaffolds
+N#Cc1nc2c(n1CCN1CCOCC1)CCCC2,test_scaffolds
+O=C(CN1CCN(c2ncccn2)CC1)NC1CCCCNC1=O,test_scaffolds
+C#CCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
+CC(C)c1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
+CN(Cc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,test_scaffolds
+Cc1cc(C)c(NC(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
+Cc1cc(NC(=O)C2CN(C(=O)c3cnccn3)C2)sn1,test_scaffolds
+COc1ccc(Nc2ncnc3c(C)nn(C)c23)c(OC)c1,test_scaffolds
+CS(=O)(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2)C1,test_scaffolds
+CN(Cc1cccc(C#N)c1)C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
+O=C(Nc1ccc2c(c1)OCCCO2)N1CCCC(C(F)(F)F)C1,test_scaffolds
+NC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,test_scaffolds
+C#CCN(CC(=O)Nc1c(C)n[nH]c1C)Cc1cccc(C)n1,test_scaffolds
+CCc1nc(CC(=O)N2CCN(CCO)CC2)cs1,test_scaffolds
+Nc1cc(CCc2nc3ncccc3[nH]2)ccc1Cl,test_scaffolds
+Cc1cccc(CN(Cc2cccc(C)n2)CC(F)F)n1,test_scaffolds
+O=C(Cn1ccccc1=O)Nc1ccc2c(c1)COC2,test_scaffolds
+O=C(CNc1ccccc1)NCCc1ccccn1,test_scaffolds
+CCC1C(=O)NCCN1Cc1ncccc1C(F)(F)F,test_scaffolds
+COCCN1CCN(C(=O)NC(C)c2ccccc2Cl)CC1=O,test_scaffolds
+CC(=O)c1ccn(CC(=O)Nc2ccnn2CC2CCCCC2)n1,test_scaffolds
+CCC(NC(=O)NC(C)c1nc(C)cs1)c1cc(F)ccc1F,test_scaffolds
+COc1ccc(CN2CCc3ccccc3C2CO)cc1SC,test_scaffolds
+Cn1nc(C(=O)N2CCCCCC2C=Cc2ccccc2)ccc1=O,test_scaffolds
+CCC1(CC)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
+CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1cccc(Cl)c1,test_scaffolds
+Cc1csc(CNC(=O)C2CC(=O)N(CC3CC3)C2)n1,test_scaffolds
+CCOc1cccc(OC(=O)N2CCNCC2)c1,test_scaffolds
+O=S(=O)(Nc1ccccn1)c1ccc2c(c1)CCCC2,test_scaffolds
+N#CCc1ccccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
+CC(c1ccco1)N(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1,test_scaffolds
+O=C(NC1CCC1)c1c2c(-c3ccccc3)ncnc2n2ccccc12,test_scaffolds
+CNc1ccc(C(=O)NCCC2CCCC2)cc1C,test_scaffolds
+N#CCOc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
+CC(NC(=O)CCc1nnc(-c2ccccc2)o1)C1CCCO1,test_scaffolds
+CCOC(=O)c1cnc2cc(CO)ccc2c1Cl,test_scaffolds
+Nc1cnn(CCCCc2ccc3c(c2)CCC3)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1cc(C)ccc1OC(F)F,test_scaffolds
+Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccccn1,test_scaffolds
+COc1cccc(C(=O)Nc2nnc(CCN3CCOCC3)s2)c1,test_scaffolds
+C=CCNC(=O)C(C)OC(=O)c1occc1-c1ccccc1,test_scaffolds
+Cc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1Cl,test_scaffolds
+O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccc[nH]1,test_scaffolds
+Cc1nnc(NC(=O)COc2ccc(F)cc2Cl)s1,test_scaffolds
+O=C(Cn1cncn1)Nc1cc(-n2cccn2)ncn1,test_scaffolds
+O=C(Nc1ccc(F)cc1)NC(CO)Cc1ccccc1,test_scaffolds
+Cc1nn(C)c(C)c1NCc1ccc2c(c1)OCO2,test_scaffolds
+Cc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2F)c1C,test_scaffolds
+Cc1cc(S(=O)(=O)NCCNC(=O)c2cccs2)sc1C,test_scaffolds
+O=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccccc1F)C2,test_scaffolds
+O=C(NCc1cccnc1)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
+Cn1ncc2c(NCC3COc4ccccc4C3)ncnc21,test_scaffolds
+O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1F,test_scaffolds
+Cc1ccc(-c2n[nH]c(-c3ccccc3N)nc2=O)cc1C,test_scaffolds
+Cc1ccccc1-c1ccn(C2CC2)c(=O)c1C#N,test_scaffolds
+Cc1cc(C)n2nc(C(=O)N3CCCCC3C(C)C)nc2n1,test_scaffolds
+CC(C)OCc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
+Cc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C,test_scaffolds
+CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(O)c3)on2)c1,test_scaffolds
+O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccn1,test_scaffolds
+Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NC1CC1,test_scaffolds
+CCCCNC(=O)C1CCC(C)N(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
+Cc1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1,test_scaffolds
+COc1cccc(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
+COc1ccc(OC)c(-n2cc(CO)c(=O)cc2C)c1,test_scaffolds
+NC(=O)CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
+Cc1nnc(SCC(=O)Nc2ccccc2OC(C)C)n(N)c1=O,test_scaffolds
+Cc1cnn(CC2CCCN2C(=O)Cc2cn3ccsc3n2)c1,test_scaffolds
+Cc1ncc2c(SCC(=O)NCc3ccccc3)ncnc2n1,test_scaffolds
+CC(=O)Nc1ccc(F)c(C(=O)NCCc2cnn(C)c2)c1,test_scaffolds
+Cc1cccc(C2(NC(=O)CCNS(C)(=O)=O)CCCC2)c1,test_scaffolds
+CC(=O)c1sc(COc2ccc3c(c2)CCC3)nc1C,test_scaffolds
+Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
+Cc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
+Cc1nn(C)c(C)c1CC(=O)N1CCc2ccccc2C1CO,test_scaffolds
+NC(=O)c1cccc(CCNC(=O)NCCc2cccs2)c1,test_scaffolds
+O=C(Nc1ccn(-c2ncccc2Cl)n1)c1cc2c(s1)CCC2,test_scaffolds
+CCN(C(=O)NC(C)Cc1ccc(O)cc1)C1CC1,test_scaffolds
+O=C(Cc1ccccc1)NCc1ccccc1Br,test_scaffolds
+COc1cc(C#N)ccc1OCCS(=O)c1ccccc1,test_scaffolds
+O=C(Cc1cccnc1)NCCN1CCc2ccccc21,test_scaffolds
+Cc1c(C(=O)N2CCC3(CCCC3)C2)cnn1-c1ccncc1,test_scaffolds
+COc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
+CS(=O)(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
+CCS(=O)(=O)NCCN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
+O=C(NCc1ccccc1F)c1ccc2cc[nH]c2n1,test_scaffolds
+O=C(Cc1nc2ccccc2o1)CC1CC2CCC1C2,test_scaffolds
+CCOC(=O)c1ccccc1N(C)C(=O)c1ncoc1-c1ccco1,test_scaffolds
+CN(CC1CCCCO1)C(=O)c1cccc(OCC(F)F)n1,test_scaffolds
+CCCOc1ccccc1OCc1noc(CC)n1,test_scaffolds
+Cc1ccc2cc(C(=O)N(C)CC(N)=O)c(C)nc2c1,test_scaffolds
+COc1cc2nc(C)sc2cc1NC(=O)CN1CCCCCC1=O,test_scaffolds
+N#CC1CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
+NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)C1CC(=O)C1,test_scaffolds
+Cc1ccc(F)c(NC(=O)C2CCC(C(N)=O)CC2)c1,test_scaffolds
+Cc1ccccc1CNC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
+Cc1noc2ncnc(NCCS(=O)(=O)c3ccc(F)cc3)c12,test_scaffolds
+CC1CCc2cc(F)ccc2N1C(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
+Cc1ccc(S(=O)(=O)N(C)CCOC(=O)Nc2ccccc2)cc1,test_scaffolds
+CC(c1ccccn1)N(C)Cc1csc(N(C)C2CC2)n1,test_scaffolds
+Cc1nn(CCCNC(=O)c2ccco2)c(C)c1Br,test_scaffolds
+COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N1CCCCCC1,test_scaffolds
+Nc1c(-c2ccc(F)cc2)nsc1C(=O)NCc1cccnc1,test_scaffolds
+COC(=O)C(C)NC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
+Cc1nc2ncnn2c2ccn(CCCN3CCOCC3)c(=O)c12,test_scaffolds
+O=C(c1cccc(Cl)c1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
+Nn1c(SCc2cccc3c2OCCO3)nnc1C(F)(F)F,test_scaffolds
+CC(C)n1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
+O=C(CNc1ccccc1-n1cccn1)NC1CCCCC1,test_scaffolds
+O=C(NCc1noc(C2CCCC2)n1)c1cccc(F)c1,test_scaffolds
+O=c1ccc(-c2ccccc2)nn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
+CC(=O)NCC1OC(Cc2cc(-c3ccc(F)cc3)on2)CCC1O,test_scaffolds
+CCc1nnc(SCCC(=O)N2CCOCC2)o1,test_scaffolds
+COCCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
+COc1ccc2c(c1)CCCC2Cc1nc(C(C)(C)NC(C)=O)no1,test_scaffolds
+COc1ccc(S(=O)(=O)N2CCc3nc(C)ncc3C2)cc1,test_scaffolds
+CCOc1ncccc1C(=O)Nc1c(C)nc2sccn2c1=O,test_scaffolds
+CS(=O)(=O)N1CCN(C(=O)Cn2ccc3ccc(F)cc32)CC1,test_scaffolds
+CNC(=O)C(NC(=O)c1cc(C(C)=O)cn1C)c1ccccc1,test_scaffolds
+Cn1c(=O)oc2cc(NC(=O)Cc3csc(C(C)(C)C)n3)ccc21,test_scaffolds
+CCN(Cc1cnn(CC)c1)C(=O)C(c1cccc(C)c1)N(C)C,test_scaffolds
+CC(NC(=O)N1CCN(Cc2cccnc2)CC1)c1nncn1C,test_scaffolds
+CCc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
+O=C(NCC1CCCO1)Nc1cccc(NC(=O)c2cccs2)c1,test_scaffolds
+NC(=O)c1cnc2n1CCN(C(=O)c1ccc3c(c1)CCO3)C2,test_scaffolds
+O=C1CNCC(C(=O)NCCc2ccccc2C(F)(F)F)N1,test_scaffolds
+COc1cccc(-c2noc(N3CCC(C)CC3)n2)c1OC,test_scaffolds
+Cc1cc(C)c(C(=O)CSc2ncn[nH]2)cc1C,test_scaffolds
+Cc1ccccc1C1CCCN1C(=O)c1cccc2ccnn12,test_scaffolds
+COCc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
+CC(=O)Nc1ccc(F)c(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
+CCOC(=O)C1CN(C)CCN1Cc1ccccc1,test_scaffolds
+Cc1ccccc1CN1CCN(C(=O)c2ccc3ccccc3n2)CC1,test_scaffolds
+Cc1noc2nc(C(C)C)cc(C(=O)N(C)Cc3ccncc3)c12,test_scaffolds
+c1cc(-c2cn(CCn3cccn3)nn2)cc(-c2ccco2)c1,test_scaffolds
+O=C(Cc1ccccc1F)NC1CCSc2ccccc21,test_scaffolds
+CC(C)CN(C)C(=O)c1cccc(C(=O)OCC2CC=CCC2)n1,test_scaffolds
+CCOC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+CCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
+CCOc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
+CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)n(C)c1=O,test_scaffolds
+CCN(Cc1cccc(C)c1)C(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
+CCOC(=O)C1(Cc2ccccc2C#N)CCCCC1=O,test_scaffolds
+COc1ccc(C(=O)N=c2sccn2C)cc1-n1cnnn1,test_scaffolds
+Cc1ccc(=O)n(Cc2nc(-c3ccncc3)no2)n1,test_scaffolds
+CCn1nc(C(=O)N2CCC(C)CC2C)ccc1=O,test_scaffolds
+CCS(=O)(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
+C=CCn1cc(CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1,test_scaffolds
+CCCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
+CCCC1CN(C(=O)C2(c3cccc(F)c3)CC2)CCO1,test_scaffolds
+CCn1nnnc1SCc1csc(CC(=O)N(C)C)n1,test_scaffolds
+CCC1COCCN1Cc1nc(-c2ccccc2)cs1,test_scaffolds
+CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,test_scaffolds
+Cn1cc(CCC(=O)NCc2nnc3ccccn23)c2ccccc21,test_scaffolds
+Nc1cccc(-n2cc(-c3ccc4[nH]c(=O)oc4c3)nn2)c1,test_scaffolds
+CCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
+COc1cc(C(=O)N2CC3CCC2CN(S(C)(=O)=O)C3)ccn1,test_scaffolds
+CCOCCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
+Cc1nnc(CC2OCC3CN(C(=O)Cc4ccccn4)CCC32)o1,test_scaffolds
+O=C(Cc1ccsc1)N1CC2OCCN(CC3CC3)C2C1,test_scaffolds
+Cc1nc(C(=O)NCC(=O)NCC2CCCC2)cs1,test_scaffolds
+CCNC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
+CCc1nc(COC(=O)c2cn(C)nc2-c2cccs2)cs1,test_scaffolds
+Cc1nc(N)nc(-c2ccc(SC(C)C)cc2)n1,test_scaffolds
+Cc1noc(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)n1,test_scaffolds
+CC(C#N)CN(C)Cc1c(Cl)ccc2cccnc12,test_scaffolds
+CNC(=O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
+CC(C)Oc1ccc(Cc2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
+O=C(Nc1cnoc1)c1cc(Br)ccc1Cl,test_scaffolds
+COc1ccc(-c2noc(COC(=O)C3CC3)n2)cc1OC,test_scaffolds
+Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(C)c1,test_scaffolds
+Cc1ccc(-c2nc(C)c(C(=O)OC(C)C)s2)o1,test_scaffolds
+COc1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1OC,test_scaffolds
+COc1ccc(F)cc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
+C#CCN(CC#C)Cc1cnc(C2CCCC2)s1,test_scaffolds
+O=C(CCNC(=O)c1ccco1)NCc1cccc2ccccc12,test_scaffolds
+NC(=O)C1CCCN(C(=O)COc2ccccc2C(F)(F)F)C1,test_scaffolds
+COc1ccc(C(C)COC(=O)c2cc(C(N)=O)cs2)cc1,test_scaffolds
+CNC(=O)c1cc(NC(=O)NC(C)c2c(C)noc2C)ccc1F,test_scaffolds
+CCc1cnc(CN(C(C)=O)C2CCN(Cc3nccn3C)C2)o1,test_scaffolds
+CCOCCOc1ccccc1-c1cc(-c2ccccc2N)n[nH]1,test_scaffolds
+COc1c(C)cnc(CN(C)C(=O)CC2C=CCC2)c1C,test_scaffolds
+Cc1cc(OC(F)F)c(C(=O)Nc2nc(C3CC3)cs2)s1,test_scaffolds
+CC(CCCO)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
+C#CCNC(=O)N1CCN(C(C)c2cccc(OC)c2)CC1,test_scaffolds
+COc1cccc(CC(=O)Nc2nnc(-c3ccsc3)o2)c1,test_scaffolds
+CC1CC1C(=O)N1CCC(NC(=O)c2cccs2)CC1,test_scaffolds
+O=C(NCCOc1cccnc1)c1scnc1C1CC1,test_scaffolds
+CNC(=O)c1cc(C(=O)Cn2cnc3ccsc3c2=O)cn1C,test_scaffolds
+CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C(C)C)s1,test_scaffolds
+CC(C)C(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+O=C(NCc1ccoc1)c1cc(Br)ccc1F,test_scaffolds
+CCCc1cc2c(=O)n(CCO)c(=O)[nH]c2s1,test_scaffolds
+Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
+Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)cnc2c1,test_scaffolds
+CN(Cc1ccccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
+O=C(CC1CCN(C(=O)c2cccs2)CC1)N1CCCC1,test_scaffolds
+O=C(c1cc(C2CCCCC2)n[nH]1)N1CCCCC1C1OCCO1,test_scaffolds
+CS(=O)(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
+CCOC(=O)c1c(C)nc2c(-c3ccccc3)cnn2c1C,test_scaffolds
+CCn1c(SCC(=O)NCc2cccs2)nc2ccccc21,test_scaffolds
+COc1ccc(OC)c(-c2ccn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
+N#Cc1cccc(CN2CCOc3cccc(N)c32)c1,test_scaffolds
+COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1F,test_scaffolds
+Cc1sc2ccccc2c1S(=O)(=O)N1CCCn2ncnc21,test_scaffolds
+COC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1N,test_scaffolds
+c1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
+NS(=O)(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
+CC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC(O)C1,test_scaffolds
+O=C(CSc1nnnn1C1CC1)OC1CCCCCC1,test_scaffolds
+CC(Sc1ccccc1F)C(=O)NC1CCCc2ccccc21,test_scaffolds
+CCOc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
+COc1cccc(C(=O)NC2COc3ccccc32)c1O,test_scaffolds
+Cc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
+CC(C)(C)c1ccc(NCC(O)c2cccnc2)cc1,test_scaffolds
+CC1CCCN(C(=O)c2cncc(C(=O)N3CCCC(C)C3)c2)C1,test_scaffolds
+O=C1CN(C(=O)NCc2nc3ccccc3s2)CCN1,test_scaffolds
+CCc1cnc(NCC(O)c2cccc(O)c2)nc1,test_scaffolds
+COC(=O)CCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+CC(NCc1ccncc1)C(O)c1ccc(Cl)cc1,test_scaffolds
+CC(NC(=O)c1cc(-c2ccccc2)on1)c1nnc2ccccn12,test_scaffolds
+Cc1ccccc1CS(=O)(=O)N1CCC(C(N)=O)CC1,test_scaffolds
+O=C(COC(=O)c1ccc(CO)cc1)NCc1ccco1,test_scaffolds
+CNC(=O)c1cccc(CCNC(=O)Nc2ccc(C)cc2F)c1,test_scaffolds
+COc1cc(C(=O)NCc2ccncc2)nc2c(C)cc(F)cc12,test_scaffolds
+COCCCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
+COc1cccc2c1CCCCN2C(=O)c1ccncc1F,test_scaffolds
+Cc1ccccc1Cc1nnn(Cc2nnc(Cc3ccccc3)o2)n1,test_scaffolds
+O=C(Cc1ccsc1)N1CCC2(CC1)COCCN2CC1CC1,test_scaffolds
+CCOc1ccc(C(=O)NCc2nc3ccccc3[nH]2)nn1,test_scaffolds
+Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc3ccccc3c1)nn2C,test_scaffolds
+COc1cccc(OC)c1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
+COc1cccc(C(CNC(=O)Nc2ccccc2)OC)c1,test_scaffolds
+Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(F)c1,test_scaffolds
+Cc1nc(C)c(CNC(=O)NC2CCCC2)s1,test_scaffolds
+Cc1noc(CCCC(=O)Nc2ccc(Oc3cc(C)[nH]n3)cc2)n1,test_scaffolds
+CC(C)C1CCCN1C(=O)Cn1nc(-c2ccccc2)ccc1=O,test_scaffolds
+CCCOc1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
+CCc1nccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)n1,test_scaffolds
+Cc1ccc(O)c(C(=O)NC2COc3ccccc32)c1,test_scaffolds
+CC(O)(CNC(=O)c1cc(-c2ccco2)on1)c1ccco1,test_scaffolds
+Cc1ccsc1C(O)CNC(=O)c1ccc(F)cc1F,test_scaffolds
+CCCNC(=O)Nc1cccc(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
+CCc1nc2n(n1)CCCC2NS(=O)(=O)c1ccc(CC)s1,test_scaffolds
+CCc1c(C(=O)N2CCCCCC2)cnn1Cc1ccccc1,test_scaffolds
+O=C(NCc1ccccn1)N1CCCC(C2OCCO2)C1,test_scaffolds
+Cc1nnc(C2Cc3ccccc3CN2CCC#N)o1,test_scaffolds
+Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3F)C(=O)C2C)cc1,test_scaffolds
+Cc1cnn(CCC(=O)NCCNc2ncccn2)c1,test_scaffolds
+c1coc(CNc2ncnc3sc4c(c23)CCC4)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cc(NC(C)=O)ccc1F,test_scaffolds
+COc1ccc2c(c1)C(C(=O)NCCN1CCOC1=O)CC(=O)N2,test_scaffolds
+CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)NCCC)s2)c1=O,test_scaffolds
+CN(C)C(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
+COc1cccc(C=Cc2nc(C#N)c(N3CCCC3)o2)c1,test_scaffolds
+CCc1nnc(NC(=O)c2ccccc2OC(C)C)s1,test_scaffolds
+CSc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
+CCc1nn(C)c2c(=O)n(C3CCCCNC3=O)cnc12,test_scaffolds
+O=C(Cc1ccc(O)cc1)NCc1ccccc1OC(F)F,test_scaffolds
+NS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
+O=C(COc1cccc(F)c1)N1CCC(O)CC1,test_scaffolds
+CCCOc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
+Cn1nc(C(=O)NC2CCCCCC2)c(=O)c2cc(F)ccc21,test_scaffolds
+Cc1nc(COC(=O)c2ccc(C#N)cc2)oc1C,test_scaffolds
+O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,test_scaffolds
+C=CCNC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12,test_scaffolds
+CCCNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
+CCc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
+Cc1nc(CNS(=O)(=O)N2CCCC2c2ccco2)no1,test_scaffolds
+CN(CC(=O)N1CCCS1(=O)=O)C(=O)c1ccccc1,test_scaffolds
+COc1cccc(OCCC(C#N)c2c(C)noc2C)c1OC,test_scaffolds
+O=C(C1CCC1)N(CCN1CCOCC1)c1nc2ccccc2s1,test_scaffolds
+O=C(NCCc1ccccc1Br)C1CCCO1,test_scaffolds
+COc1ccc(-c2c(C)nn3c(NCCO)c(C)c(C)nc23)cc1,test_scaffolds
+CN(Cc1cccnc1)S(=O)(=O)c1cccc2cnccc12,test_scaffolds
+O=C(Nc1cc[nH]n1)c1cccnc1OCC(F)(F)F,test_scaffolds
+Cc1nn(-c2ccc(F)cc2)c(C)c1CN(CC(F)F)C1CC1,test_scaffolds
+Cc1cc(NC(=O)C(C)OC(=O)c2cccc(O)c2)no1,test_scaffolds
+CCCn1c(=O)n(CC(=O)Nc2ccnn2C(C)C)c2ccccc21,test_scaffolds
+CC1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
+Cc1cccc(C(CNC(=O)c2cc(C)no2)N2CCOCC2)c1,test_scaffolds
+COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
+CC(C)Cc1n[nH]c(NC(=O)CCNc2ncccn2)n1,test_scaffolds
+COc1ccc(CC(=O)n2ccnc2)cc1C(C)C,test_scaffolds
+CC1CC1NC(=O)Nc1ccccc1S(=O)(=O)C(C)C,test_scaffolds
+O=S(=O)(N1CCc2ccccc2C1)N(Cc1ccccn1)C1CC1,test_scaffolds
+Cc1c(Cl)cccc1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
+CSc1cccc(-c2c(C#N)c(N)nc3c2CNCC3)c1,test_scaffolds
+COc1ccc(C(=O)Cc2nnc(C)s2)c(OC)c1,test_scaffolds
+COc1ccc(CNC(=O)c2nccc3c(N)cccc23)cc1,test_scaffolds
+O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
+O=C(Nc1cccnc1)c1ccc(NC(=O)c2cnccn2)cc1,test_scaffolds
+COc1cc(C(=O)NCC2(c3ccccc3)CC2)ccc1OC(F)F,test_scaffolds
+COc1ccccc1OC(C)c1nc2ccccc2[nH]1,test_scaffolds
+COc1ccc(C(C)=O)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
+CN(CCc1cn[nH]c1)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
+Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
+Cc1cc(C(=O)OCc2cc(-c3cccs3)on2)c(C)o1,test_scaffolds
+O=C(Nc1ccc2c(c1)CCN2)Oc1ccccc1,test_scaffolds
+NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
+CCOC(=O)COc1c(C(=O)OC)sc2ncccc12,test_scaffolds
+Cc1nc(CNC(=O)c2ccc(N(C)C)cc2)c(C)s1,test_scaffolds
+Cc1cc(C(=O)N2CCC(Nc3ccccc3)C2)c(C)n1C1CC1,test_scaffolds
+COc1ccc(-c2nc(C)sc2C(C)=O)cc1F,test_scaffolds
+O=C(NCc1ccc(=O)[nH]c1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
+Cc1cc(NC(=O)NCC(C)(C)C(N)=O)c2ncccc2c1,test_scaffolds
+CC(NC(=O)Nc1cccnc1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
+O=C(NCC1CCCO1)NC1(c2nc(C3CC3)no2)CCCCC1,test_scaffolds
+C=CCN(C(=O)CC1c2ccccc2C=CN1C(C)=O)c1ccccc1,test_scaffolds
+CC1CCCCC1NC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
+Cc1ccccc1C(=O)N(C)CCc1noc(C2CCCCC2)n1,test_scaffolds
+CCCOc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
+Cc1ccc(-c2csc3nnc(CC#N)n23)cc1Cl,test_scaffolds
+Cc1cn2c(nc1=O)OC1C(O)C(COC(=O)c3ccccc3)OC12,test_scaffolds
+Cc1ccccc1N1CC(C(=O)Nc2ncccn2)CC1=O,test_scaffolds
+Cc1ccn(CCc2nc3c([nH]2)CCCNC3=O)n1,test_scaffolds
+CCN(C(=O)CCn1cnc2ccccc2c1=O)c1ccccc1C,test_scaffolds
+Nc1ccc(C(=O)NCc2nc(CCCc3ccccc3)n[nH]2)cc1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
+O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
+CC(=O)Nc1cccc(CNC(=O)N(C)C(C)c2ccccc2F)c1,test_scaffolds
+N#CCCN(CCC(F)(F)F)C(=O)c1ccc2ncccc2c1,test_scaffolds
+COc1ccc2c(c1C)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
+C=CCN(CC1CCCCC1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
+Cc1csc(CNc2ccc(Cl)cc2NC(=O)c2ccco2)n1,test_scaffolds
+CCc1cccc(CC)c1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
+Cc1cc(C)n2ncc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2n1,test_scaffolds
+Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)C1CCC1,test_scaffolds
+CSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2,test_scaffolds
+CCc1cc(=O)[nH]c(SCC(=O)N2CC(C)OC(C)C2)n1,test_scaffolds
+Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)CCc1ccccn1,test_scaffolds
+CCCC(=O)N1CCCC(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
+CC(=O)Nc1ccc(OCc2noc(C(=O)NC3CCCC3)n2)cc1,test_scaffolds
+CC(C)CC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
+CCOc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
+O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2cc[nH]c2n1,test_scaffolds
+COc1ccc(OC)c(NC(=O)Cc2cc(-c3cccs3)on2)c1,test_scaffolds
+CC(=O)c1cc(CC(=O)N(C)CCc2scnc2C)cs1,test_scaffolds
+CCc1onc(C)c1NC(=O)C(C)CC1CCCC1,test_scaffolds
+COC(=O)CC1CCCCN1C(=O)C(C)(C)Oc1ccc(F)cc1,test_scaffolds
+CCC(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
+CCOC(=O)c1c(NCC(C)C)sc2c1CCC2,test_scaffolds
+O=c1cc(COc2ccc(F)cc2)nc2sccn12,test_scaffolds
+CNc1nc(SCc2nnc(C3CC3)o2)nc2ccccc12,test_scaffolds
+CCOc1cc(N2CC(C)OC(C)(C)C2)ncn1,test_scaffolds
+COC(=O)c1cccc2c1CCCN2C(=O)C1CC2CCC1O2,test_scaffolds
+O=C(NCCc1ccccc1)c1nc(-c2ccc3[nH]ccc3c2)no1,test_scaffolds
+CN(C)S(=O)(=O)c1cccc(NCc2ccoc2)c1,test_scaffolds
+CC1CC1CNC(=O)NCCNc1ncc(Cl)cc1Cl,test_scaffolds
+O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1,test_scaffolds
+CC(C)c1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
+CCCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12,test_scaffolds
+O=C(CCCNC(=O)c1cccs1)Nc1nccs1,test_scaffolds
+Cc1cc(NC(=O)c2cnn3c2OCCC3)ccc1Br,test_scaffolds
+Cc1ccc(Cl)c(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
+Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1,test_scaffolds
+Cc1nncn1-c1cccc(NC(=O)CC2OCCc3ccccc32)c1,test_scaffolds
+O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
+CCC(C)n1ncc(C(=O)N2CCC(C)CC2C)c1C1CC1,test_scaffolds
+COc1cc(OC)c(CN2CCN(CC(F)F)CC2)c(OC)c1,test_scaffolds
+CCc1onc(C)c1NC(=O)N(C)Cc1cc(Cl)cn1C,test_scaffolds
+CCCC(C)N1CC2(CCN(C(=O)c3cncc(C)c3)CC2)OC1=O,test_scaffolds
+CCn1cc(NC(=O)Nc2ccc(Br)cc2C)cn1,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
+COc1ccc(-c2ccc(CO)s2)cc1OC,test_scaffolds
+Cc1noc(C)c1CN1CCN(C(=O)c2c(F)cccc2F)CC1,test_scaffolds
+Cc1ccn2c(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cnc2c1,test_scaffolds
+Cc1[nH]ncc1CCCNC(=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
+O=S(=O)(NCCC(O)c1cccs1)c1ccccc1F,test_scaffolds
+O=C(C1CCOC1)N1CCOCC2(CCC(Cn3cncn3)O2)C1,test_scaffolds
+CCOc1ccc(CNC(=O)NCc2ccccc2OC)cc1F,test_scaffolds
+Cc1nn(C)c2nc(N3CCN(C(=O)CC(C)C)CC3)sc12,test_scaffolds
+CCC1N(C(=O)c2ccnnc2)CCCC12CCC(=O)N2CCOC,test_scaffolds
+O=C(NCc1nc(-c2ccccc2)cs1)C1CC1c1cccnc1,test_scaffolds
+CC(Nc1cccc(F)c1C#N)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+Cc1nc(CC(=O)Oc2ccc(OCc3ccncc3)cc2)cs1,test_scaffolds
+COCCOc1ccc(NC(=O)NC2CCCC2C(N)=O)cn1,test_scaffolds
+O=C(Cc1cccc(F)c1)c1c[nH]c2ncccc12,test_scaffolds
+CCOC(=O)c1csc(NC(=O)c2ccno2)n1,test_scaffolds
+NS(=O)(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
+COc1ccccc1-c1noc(CCC(=O)NCc2cccnc2)n1,test_scaffolds
+CC(C1CC1)N(C(=O)c1cnn(-c2ccc(F)cc2)n1)C1CC1,test_scaffolds
+O=C(NCC1CN2CCCCC2CO1)c1cscn1,test_scaffolds
+Cc1nc2ccc3nc(NC(=O)c4ccncn4)sc3c2s1,test_scaffolds
+CCc1nc(-c2ccc(C(=O)NCc3cccnc3)cc2)no1,test_scaffolds
+C=C(C)CSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1,test_scaffolds
+Cc1ccnc(CC(C)N(C)C(=O)CSc2ccncc2)c1,test_scaffolds
+O=C(NCc1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1,test_scaffolds
+COC(=O)N(C)CC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
+COc1cccc(-c2cc(-c3cccs3)nc(N)n2)c1,test_scaffolds
+O=C(Nc1cn[nH]c1)C1(c2ccc(Br)cc2)CCC1,test_scaffolds
+CNS(=O)(=O)c1cc(NC(=O)NC2CCCC(C)C2)ccc1C,test_scaffolds
+O=C(OCc1cnns1)c1cnn(Cc2ccccc2)c1,test_scaffolds
+COc1ccccc1NC1CCN(C(=O)NCc2ncn(C)n2)CC1,test_scaffolds
+Cc1ccc(CN2CCN(c3ncccn3)CC2)s1,test_scaffolds
+CCCCc1noc(C(C)Sc2nccn2C2CC2)n1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,test_scaffolds
+O=C(CCCn1cnc2ccccc2c1=O)N1CCCCC1CCO,test_scaffolds
+O=C(Nc1ccc[nH]c1=O)c1csc(-c2ccco2)n1,test_scaffolds
+CNc1snc(C)c1C(=O)OCC(=O)Nc1oc(C)c(C)c1C#N,test_scaffolds
+Cc1cccc(OCCC(=O)Nc2ccc(CNC(N)=O)cc2)c1C,test_scaffolds
+COc1ccc(OC)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
+Cc1ccc(NC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
+CN(Cc1cccnc1)C(=O)CNC(=O)c1cccs1,test_scaffolds
+COc1ccccc1OCCN(C)C(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
+CNC(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
+COc1ccc(CC(=O)NC2(c3nc(C)cs3)CCCC2)cc1,test_scaffolds
+Cc1cc(C)n(CC2CCCN2C(=O)C2CC2c2cnn(C)c2)n1,test_scaffolds
+O=C(NCc1cccc(-n2cncn2)c1)c1ccccc1OCC1CC1,test_scaffolds
+O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Cl)cc1,test_scaffolds
+COc1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
+CC(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1,test_scaffolds
+C=CCNC(=O)c1c(-c2cc(Cl)ccc2C)cnnc1N,test_scaffolds
+CCc1ccc(NC(=O)CCNC(=O)c2cnccn2)cc1,test_scaffolds
+Cc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
+COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
+CCn1c(C)cc(C(=O)CN2CCN(C(=O)COC)CC2)c1C,test_scaffolds
+O=C(Nc1cc(C2CCCC2)[nH]n1)c1cscn1,test_scaffolds
+CC(=O)N1CCCN(C(=O)CCn2c(C)csc2=O)CC1,test_scaffolds
+COc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1F,test_scaffolds
+O=C(Cc1c(F)cccc1F)NCCN1CCOCC1,test_scaffolds
+COc1cc(OC)cc(OCCSc2ccc(N)cc2)c1,test_scaffolds
+CC(NC(=O)C1CC1C)c1cccc(NS(C)(=O)=O)c1,test_scaffolds
+O=S(=O)(Cc1ccccc1)N1CCOC(c2ccccn2)C1,test_scaffolds
+Cn1c(C(=O)NCC(=O)NC2CCCCCC2)cc2sccc21,test_scaffolds
+O=C(c1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,test_scaffolds
+CCOC(=O)c1cnc2cc(F)c(F)cc2c1Cl,test_scaffolds
+O=C(C1CC1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
+CCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
+O=C(NCCn1cnc2ccccc21)c1ccc(F)cc1Cl,test_scaffolds
+CCn1nc(C)c(Nc2ccc3nccnc3n2)c1C,test_scaffolds
+Cc1cc(CN(C)C(=O)CN2CCOC2=O)n(C)n1,test_scaffolds
+Cc1cc(C)cc(Oc2ncnc(NCCN3CCOCC3)c2N)c1,test_scaffolds
+Cc1noc(C)c1CN1Cc2cnn(C)c2C(COCC2CC2)C1,test_scaffolds
+Cc1nn(C)c2ncnc(N(C)Cc3cc(C(C)C)on3)c12,test_scaffolds
+COc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
+CCCn1nc(C(=O)NC(C)c2nnc3ccccn23)ccc1=O,test_scaffolds
+COC(=O)c1nnn(-c2scc(C(C)(C)C)c2C#N)c1N,test_scaffolds
+O=C(Nc1ccccc1N1CCCC1)c1ccnc(OC2CCC2)c1,test_scaffolds
+CC1(c2ccccc2)CCCN(C(=O)c2ccc3[nH]c(CO)nc3c2)C1,test_scaffolds
+Cc1cc(C(=O)Nc2ncc(C)s2)nc(N2CCCCCC2)n1,test_scaffolds
+O=C(Nc1ccccc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
+Fc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)cc1,test_scaffolds
+COCc1nccc(C2CCCN(C(=O)Cc3cccc(F)c3)C2)n1,test_scaffolds
+Cc1csc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)n1,test_scaffolds
+CC(C)N(C(=O)Cn1nnc(-c2ccsc2)n1)C1CCCC1,test_scaffolds
+COC(=O)Cc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
+N#CC(Cc1ccncc1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
+Cc1nn(Cc2nc(-c3cccc(CO)c3)no2)c(C)c1C,test_scaffolds
+Cc1cc(C)nc(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1,test_scaffolds
+O=C(CCc1cccnc1)N1CCc2ccccc21,test_scaffolds
+Cc1cc(C)n(-c2ccc(-c3noc(C4CCCO4)n3)cn2)n1,test_scaffolds
+CCCNC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
+Cc1cccc(-c2n[nH]cc2C(=O)N(C)C(C)c2ccncn2)c1,test_scaffolds
+COCc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
+CN1CC(C(=O)N(Cc2ccccc2)C2CCCCC2)CC1=O,test_scaffolds
+O=C1CCC(COC(=O)c2cccc(OCC(F)F)n2)N1,test_scaffolds
+CCCN(CC1CC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
+C#CCN1CCN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)CC1,test_scaffolds
+Cc1cc(C(=O)N(C)Cc2ccc(F)c(F)c2)nn1-c1ccccc1,test_scaffolds
+CCN(C(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(OC)nc1,test_scaffolds
+Cc1ccc(N2CCCN(C(=O)CSc3ccccc3)CC2)nn1,test_scaffolds
+CC(C)Nc1ncccc1C(=O)NCc1ncc[nH]1,test_scaffolds
+CC(C)Cc1n[nH]c(C2CC(=O)N(CC(C)C)C2)n1,test_scaffolds
+CC(C)(C)NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
+O=C(c1ccc(O)cc1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
+CCOc1ccc(F)c(C(=O)Oc2ccc(C#N)cc2OC)c1F,test_scaffolds
+CC(Sc1nncn1C)C(=O)NCc1cc(C(C)C)no1,test_scaffolds
+NC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
+O=C(NCCNc1nc2ccccc2c(=O)[nH]1)c1cccs1,test_scaffolds
+Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)nc1,test_scaffolds
+COc1cccc(C(=O)Oc2cc(C(N)=O)ccc2C)c1F,test_scaffolds
+CC(CNC(=O)NCCc1ccccc1)N1CCOCC1C,test_scaffolds
+OCc1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
+Cc1cc(C2CCCN(C(=O)COc3ccccc3F)C2)n[nH]1,test_scaffolds
+CNC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
+COC(=O)c1ccc(CSc2nnc3n2CCCCC3)o1,test_scaffolds
+O=C(Cc1ccc(F)cc1F)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
+COc1cc(NC(=O)N(C)C2CCCCC2)ccc1NC(C)=O,test_scaffolds
+O=C(NCc1cn[nH]n1)C1CC1c1ccc(OCc2ccccc2)cc1,test_scaffolds
+Cc1ccccc1C(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C#N,test_scaffolds
+CCc1noc(Cn2cnc3sccc3c2=O)n1,test_scaffolds
+N#Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)c(Cl)c1,test_scaffolds
+CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
+Nc1ccccc1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
+CCn1c(=NC(=O)c2cnc(C)cn2)[nH]c2cc(C#N)ccc21,test_scaffolds
+CC(C)c1cc(C(=O)OCc2cccnc2)c2cnn(C(C)C)c2n1,test_scaffolds
+CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)C(C)C1,test_scaffolds
+CNC(=O)c1ccc(CNCCc2cccs2)cc1,test_scaffolds
+CCCC(=O)Nc1ccc(C)n(CC(=O)NC2CC2)c1=O,test_scaffolds
+CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1C,test_scaffolds
+CCOc1ccccc1C(=O)N(C)c1c(C)noc1C,test_scaffolds
+Cc1ccc(Cn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1,test_scaffolds
+COc1cc2c(cc1OC)CN(C(=O)Cn1nnnc1C(C)C)CC2,test_scaffolds
+O=S(=O)(NCCC(O)c1cccs1)c1cc(F)cc(F)c1,test_scaffolds
+COC(=O)N1CCC(NC(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
+CS(=O)(=O)Nc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
+Cc1ccc(OCC(=O)N(C)Cc2ccsc2)c2c1C(C)CC2=O,test_scaffolds
+COc1cccc(N2CCN(c3nccc(OC)n3)CC2)c1,test_scaffolds
+O=C(OCc1cccc2cccnc12)C1CCCN(c2ncccn2)C1,test_scaffolds
+CC(C(=O)Nc1cccc(F)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
+COc1ccc2c(c1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2,test_scaffolds
+CC(C)Oc1ccccc1CNC(=O)NC(C)c1nccs1,test_scaffolds
+Cc1nn(-c2ccccc2)c(N2CCc3ccccc3C2)c1N,test_scaffolds
+COc1ccc(OCC(=O)N2CCCC(C)C2)c(C(N)=O)c1,test_scaffolds
+Cc1ccc(C(=O)NCC(=O)NCCc2ccccn2)cc1C,test_scaffolds
+CCCC(C)NC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
+CCC1CN(c2nc(C)ncc2C)CCC(=O)N1Cc1ccccc1,test_scaffolds
+CCCN(CC1CCCO1)C(=O)c1nc(-c2ccc(F)cc2)oc1C,test_scaffolds
+CC(C)(C)c1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
+CCCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
+COc1ccc(-n2cnnc2SCC(C)(C)O)cn1,test_scaffolds
+CCOC(=O)c1sc(Nc2cnn(C)c2C)nc1C(F)(F)F,test_scaffolds
+COc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
+Cc1ccc(C(=O)NCCc2nc(-c3ccccn3)cs2)c(=O)[nH]1,test_scaffolds
+Cc1ccc(S(=O)(=O)C(C)c2ncc(C(C)(C)C)o2)nc1,test_scaffolds
+Cc1cc(C(=O)NCc2ccc(OC(C)C)nc2)on1,test_scaffolds
+O=C(COc1ccc(Oc2ccccc2)cc1)N1CCC(CCO)C1,test_scaffolds
+O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccccc12,test_scaffolds
+O=C(Cc1ccc(F)cc1)NC1CCc2c(O)cccc21,test_scaffolds
+CCc1nnc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)s1,test_scaffolds
+COc1cccc(C(N)=O)c1OCc1coc(-c2ccccc2)n1,test_scaffolds
+CC(C)OC(=O)c1ccn(Cc2nc3ccccc3o2)c(=O)c1,test_scaffolds
+CC1CN(Cc2cc(Br)cs2)CC(C)(C)O1,test_scaffolds
+N#Cc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1,test_scaffolds
+Cc1csc(SC(C)C(=O)Nc2sccc2C(N)=O)n1,test_scaffolds
+CCc1nc(CNCCc2ccc3c(c2)OCO3)cs1,test_scaffolds
+CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)c2cnccn2)cc1,test_scaffolds
+O=c1c2ccc(F)cc2ncn1Cc1cn2ccccc2n1,test_scaffolds
+CN(C)C(=O)c1ccc(Cl)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+COc1ccccc1OCc1nccn1C(F)F,test_scaffolds
+CC(C)C(NC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1,test_scaffolds
+CCOC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
+CCc1nc(C2CCCN(C(=O)Cn3ccc4ccccc43)C2)no1,test_scaffolds
+Cc1cnc(-c2cccc(NC(=O)C(C)Oc3ccc(C#N)cc3)c2)o1,test_scaffolds
+Cc1cc(C)c(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1,test_scaffolds
+COCCn1ccc(NC(=O)N2CCCC(C)(C)CC2)n1,test_scaffolds
+CCOc1ncccc1C(=O)NCCC(=O)Nc1ccc(C)cn1,test_scaffolds
+CCc1cccc(NC(=O)CN2C(=O)CSc3ncccc32)c1,test_scaffolds
+CCCCNC(=O)C1CCC(C)N(C(=O)c2ccc(COC)o2)C1,test_scaffolds
+COC(=O)C1CCCCCC1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
+O=C(NCCc1ccc(F)cc1)c1[nH]nc2c1COCC2,test_scaffolds
+O=C(Nc1nncs1)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
+CCCn1nccc1CNc1cc(OC)ccc1OC,test_scaffolds
+CCOC(=O)c1cn(Cc2nc(C)cs2)c2nc(C)ccc2c1=O,test_scaffolds
+Cc1nc2ccccc2nc1Cn1cnc2sccc2c1=O,test_scaffolds
+Cc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
+Cc1cc(C)c2c(n1)nn1c(NCc3ccco3)cc(C)nc21,test_scaffolds
+CN(C1CCCCC1)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)Nc1ccccc1F,test_scaffolds
+CC(=O)Nc1cnn(CC2CCN(C(C)=O)CC2)c1,test_scaffolds
+Nc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(N)c3)c2)c1,test_scaffolds
+COc1cc(OC)cc(C(C#N)NC2CCCCC2)c1,test_scaffolds
+CC(C)OC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
+O=C(Cn1ccc(C(F)(F)F)n1)N1CCOCC1,test_scaffolds
+CCOC1CCCN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,test_scaffolds
+O=S(=O)(NCc1ncc(-c2ccccc2)o1)c1cccnc1,test_scaffolds
+COC(=O)c1cnn(-c2ccc(C(=O)NC3CCCC3)cc2)c1N,test_scaffolds
+Cc1nn2c(CNC(=O)c3ccccc3)c(-c3ccccc3)nc2s1,test_scaffolds
+CC(=O)Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
+Cc1ccc(-c2ccc(S(N)(=O)=O)cc2F)c(-n2cccn2)c1,test_scaffolds
+Cc1ccc(C(C)N(C)C(=O)c2csnn2)s1,test_scaffolds
+O=C(COc1ccc(F)c(Cl)c1)c1ccco1,test_scaffolds
+COc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
+Cc1ccc(CC(NC(=O)c2cccnc2)c2ccccn2)cc1,test_scaffolds
+CC1(C(=O)NCc2ccccc2F)CC1(Cl)Cl,test_scaffolds
+Cc1occc1CN(C)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
+N#Cc1cc(F)c(NC2CCCN(c3ncccn3)C2)c(F)c1,test_scaffolds
+O=C1CC(C(=O)NC2CCCC2Cc2ccccc2)c2ccccc2N1,test_scaffolds
+CCc1ccc(C(=O)c2sc(C)nc2C(=O)OC)cc1,test_scaffolds
+CCn1cnnc1CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
+O=C(c1cc(C2CC2)n[nH]1)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
+CC(=O)NCc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
+CC1CCc2sc(C(=O)NCc3cscn3)cc2C1,test_scaffolds
+FC1(F)CCN(CC2CC2)CC12CCN(c1ncccn1)C2,test_scaffolds
+COC(=O)c1c(-c2cccc(F)c2)noc1N1CCCC1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1C,test_scaffolds
+CC(C)c1ccc(OCCC(=O)N2CCCN(C(N)=O)CC2)cc1,test_scaffolds
+CC(=O)N1CCc2c(c(COCc3ccccc3C)nn2C)C1,test_scaffolds
+CC1CN(CC(=O)Nc2ccc(N)cc2Cl)CCO1,test_scaffolds
+COc1ccc(CCNCc2c[nH]nc2-c2ccc(F)cc2)cc1O,test_scaffolds
+O=C(Nc1ncccn1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
+CCN(CC)c1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
+CC(C)c1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
+CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
+CC(=O)NC(C)(C)c1noc(Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
+COC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
+CC(C)C1CCCCN1C(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
+OCc1cc(-c2c[nH]c3ccccc23)oc1C(F)(F)F,test_scaffolds
+CCc1ccc(OCn2cc(NC(=O)C3CC3)cn2)cc1,test_scaffolds
+O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CC=CCC1,test_scaffolds
+CN(C)c1nc(NC2COCC2N2CCCC2)ncc1F,test_scaffolds
+Cc1c(C(=O)Nc2nncs2)nnn1-c1ccc(OC(C)C)cc1,test_scaffolds
+COc1ccc(C)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
+O=S(=O)(NC1CCCc2cn(C3CCCC3)nc21)C1CC1,test_scaffolds
+CN(C)S(=O)(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
+O=S(=O)(N1CCCCC1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cc(C)cc(C)c1,test_scaffolds
+C#CCN(Cc1ccco1)C(=O)c1cn(-c2ccc(F)cc2)nn1,test_scaffolds
+Cc1ccc(C)c(-n2c(C)nc3cc(N)ccc32)c1,test_scaffolds
+CC(=O)NCCC(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1,test_scaffolds
+O=C(c1ccc(OCC2CCCO2)cc1)N1CCc2ccccc21,test_scaffolds
+CCCC1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCO1,test_scaffolds
+CCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1,test_scaffolds
+CC1CCCCN1C(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
+COC(=O)c1ccc(C)c(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
+CCCC1CN(C(=O)CCc2nc(-c3ccco3)no2)CCO1,test_scaffolds
+COc1ccc(-c2csc(CNC(=O)C(C)C)n2)cc1,test_scaffolds
+COC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
+CN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)C1CC1,test_scaffolds
+CCn1nc(C(C)C)cc1C(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
+CC(NC(=O)C1CCN(C(=O)c2ccoc2)CC1)C1CC1,test_scaffolds
+Cc1nc(Cc2noc(-c3cccc(-c4ccoc4)c3)n2)no1,test_scaffolds
+COc1ccc(Cl)cc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
+Cc1nc(CCOc2ccccc2C(C)C)nc(C)c1N,test_scaffolds
+CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC2CCC1O2,test_scaffolds
+COC(=O)c1cc(-c2ccco2)nc(N2CCCC(C)C2)n1,test_scaffolds
+CC(=O)c1ccccc1OCC(C)CN1CCOCC1,test_scaffolds
+COCC(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
+CC(c1ccc(F)c(F)c1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
+CN(C)C(=O)Cc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
+O=C(NCCCN1CCCCCC1=O)NCCc1cccc(F)c1,test_scaffolds
+CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccccc3C)C2)c1,test_scaffolds
+Cc1ccc(-n2nnnc2SC2CCCCC2=O)cc1C,test_scaffolds
+CCc1nnc(NC(=O)c2ccccc2NC(C)=O)s1,test_scaffolds
+COc1ccc(C(C#N)N2CCN(C(C)=O)CC2)cc1OC,test_scaffolds
+CN(C)C(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
+N#CCOc1cccc(CC(=O)NCc2ccc(O)cc2)c1,test_scaffolds
+COC(=O)COc1cc2c(Cl)c(C#N)cnc2cc1OC,test_scaffolds
+CC(=O)Nc1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
+Cc1nccc(N2CCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1,test_scaffolds
+CCOC(=O)c1ccc(C2CCCC(=O)C2)s1,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2ccc(-n3cc(Cl)cn3)cc2)cc1,test_scaffolds
+N#Cc1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)ccc1F,test_scaffolds
+O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
+COc1ccccc1CN(CCC#N)CC1CCCO1,test_scaffolds
+CCC(C)N(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
+N#Cc1cccc(CS(=O)(=O)N2CCCC(N3CCCC3=O)C2)c1,test_scaffolds
+COc1ccc(NC(=O)NCC(=O)N2CCCC2)c(OC)c1,test_scaffolds
+CC(C)c1ccc(NC(=O)CN2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
+CCC(C)NC(=O)c1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1,test_scaffolds
+C=CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
+CCN(Cc1cccs1)C(=O)c1cc(C2CC2)on1,test_scaffolds
+Cc1noc(C)c1C(C#N)CCCOc1cccc(F)c1,test_scaffolds
+COc1c(C)cc(-c2csc3nnc(CC#N)n23)cc1C,test_scaffolds
+COc1ccccc1C(NC(=O)c1cc(C)on1)c1noc(C)n1,test_scaffolds
+Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)c(C)c1,test_scaffolds
+Nc1ccc(F)c2ccnc(C(=O)NCc3ccccc3F)c12,test_scaffolds
+CC1CC1C(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1,test_scaffolds
+CC(NC(N)=O)C(=O)Nc1cccc2cccnc12,test_scaffolds
+COC1CCC2C1OCCN2Cc1cccc(F)c1,test_scaffolds
+Cc1cc(C)n(CCNc2ccc(Br)cc2)n1,test_scaffolds
+CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
+CCOC(=O)CCC(C)NC(=O)NC1CCCn2ncnc21,test_scaffolds
+COc1ccc(CN2CCN(C(=O)c3cc(C)nn3C)CC2)cc1F,test_scaffolds
+CCOC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
+Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2F)cc1,test_scaffolds
+Cc1cc(CNC(=O)c2ccc(Cl)cc2)c(C)o1,test_scaffolds
+Cn1nncc1CN(Cc1cccnc1)CC1CCCO1,test_scaffolds
+Cn1ccnc(NC(=O)c2ccc(Cl)c3cccnc23)c1=O,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2cccc(Cl)c2)c1C,test_scaffolds
+Cc1ccc(OCc2[nH]nc(N)c2-c2ccccn2)cc1,test_scaffolds
+CCN1C(=O)c2ccc(C(=O)N3CCCCC3C)cc2S1(=O)=O,test_scaffolds
+Cc1ccc(Cn2nc(C)c(NC(=O)c3ccco3)c2C)cc1,test_scaffolds
+CC(=O)Nc1cccc(OCc2noc(C(=O)NC(C)(C)CO)n2)c1,test_scaffolds
+COC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
+Cc1cc(=O)c(CO)cn1-c1ccc(F)c(F)c1F,test_scaffolds
+CC1CCCCN1C(=O)COc1ccc(Br)cc1,test_scaffolds
+NC(=O)CC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
+COc1ccc(C)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
+O=S(=O)(c1cccs1)N1CCN(c2cnccn2)CC1,test_scaffolds
+CC1(C)CS(=O)(=O)N(CCc2cccc(Cl)c2)C1=O,test_scaffolds
+CC(NC(=O)c1nccc2c(N)cccc12)c1ccccc1,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)c(C)n1C(C)C,test_scaffolds
+Cc1cccc(C)c1NC(=O)NC1CCCCC1O,test_scaffolds
+CNC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
+COc1cccc(F)c1OC(=O)c1scnc1C1CC1,test_scaffolds
+CCc1ccc2nc(C)cc(C(=O)N3CCOCC(CO)C3)c2c1,test_scaffolds
+O=C(NCCNc1cnccn1)NCC1COCCO1,test_scaffolds
+O=S(=O)(c1cc(Br)ccc1F)N1CCCC1,test_scaffolds
+CN1C(=O)CCC(C(=O)NCc2ccncc2)C1c1cccc(F)c1,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1cccc(OC)c1,test_scaffolds
+COC(=O)C(C)(C)N(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
+Cc1cccc(CCNC(=O)CCc2nnc(-c3ccsc3)o2)c1,test_scaffolds
+O=C(NCC(=O)N1CCCC1)c1csc(-c2ncccn2)n1,test_scaffolds
+Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
+CC(C#N)N1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
+O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCCC1,test_scaffolds
+COc1ccc(CN2CCN(C(C)=O)CC2)cc1N,test_scaffolds
+Cc1ccc(C(=O)Nc2ccc(N(C)C)nc2)n1C,test_scaffolds
+NC(=O)CNC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1,test_scaffolds
+CC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C)cc3c2)s1,test_scaffolds
+Cn1c(=O)oc2cc(S(=O)(=O)N3CCN4CCCC4C3)ccc21,test_scaffolds
+CC1(C)CCCC1NC(=O)CCSc1ccccn1,test_scaffolds
+CN(CCc1ccccc1)C(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
+COC(=O)c1cccc(OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
+Cc1c(Br)cccc1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
+CN(c1cccc2ccccc12)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
+COCc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
+CCC1(O)CCN(C(=O)C(C)Oc2ccccc2Cl)CC1,test_scaffolds
+CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
+CCCNC(=O)CCc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O,test_scaffolds
+Cc1ccc(Sc2ncccc2C(=O)N2CCNC(=O)C2)cc1C,test_scaffolds
+CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
+Cc1nn(C)cc1CN1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
+CC(=O)Nc1nc(C)c(-c2cn3ccccc3n2)s1,test_scaffolds
+Cc1ccccc1-n1c(C)nnc1SC1CCN(C)C1=O,test_scaffolds
+Cc1nn(-c2ccc(F)cc2)c2c1C(CC#N)CCC2,test_scaffolds
+CCCOc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test_scaffolds
+Nc1nc(SCC(=O)Nc2ccccc2F)n[nH]1,test_scaffolds
+O=C1COC2CN(S(=O)(=O)c3ccc(F)cc3)CC2N1,test_scaffolds
+Cc1ccoc1C(=O)NCc1ccc(OCC(F)(F)F)nc1,test_scaffolds
+Fc1cc(CN2CCCc3ccccc32)c2ncccc2c1,test_scaffolds
+Cc1oc(C(=O)NC2(c3ccccc3)CCC2)cc1S(N)(=O)=O,test_scaffolds
+COc1ccc(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1,test_scaffolds
+CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(N)=O,test_scaffolds
+CCCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1,test_scaffolds
+CCSc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
+O=C(C1CC1c1ccc(F)cc1)N1CCN(C2CC2)C(=O)C1,test_scaffolds
+Cc1ccc(-c2nnc(NC(=O)Cc3csc(C)n3)s2)c(C)c1,test_scaffolds
+O=C(Cc1ccccc1)NC1CCSc2ccccc21,test_scaffolds
+O=C(C1CC=CCC1)N1CCC(c2nc3ccc(F)cc3[nH]2)CC1,test_scaffolds
+O=C(CCNC(=O)C1CC(=O)Nc2ccccc21)Nc1cccnc1,test_scaffolds
+CCn1c(=O)c(C)nc2cc(-c3noc(CNC(C)=O)n3)ccc21,test_scaffolds
+N#Cc1ccsc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
+CC(C)CC1COCCN1C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
+CC(C)Cc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
+NC(=O)c1cnc2cc(Br)ccc2c1,test_scaffolds
+CC(C)Cn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
+COCCOc1cccc(C(=O)N2CCCC(c3noc(C)n3)C2)c1,test_scaffolds
+Fc1nc(F)c(Cl)c(NCc2cccnc2)c1F,test_scaffolds
+CCOC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
+O=C1CN(C(=O)c2cnc3ccccc3n2)c2ccccc2N1,test_scaffolds
+Cn1cnnc1CCNC(=O)c1ccc(-c2ccc(F)cc2)o1,test_scaffolds
+Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)N1CCCCC1C,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CC(O)CC2CO)cc1,test_scaffolds
+Cc1cc(C(=O)NCC(c2cccc(Cl)c2)N2CCOCC2)on1,test_scaffolds
+Cc1ccsc1CN(C)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
+Cc1cccn2c(CC#N)c(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
+CSc1ccc(-n2ccn(C)c2=O)cc1Cl,test_scaffolds
+CCOc1c(Cl)cccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
+CC(C#N)CN(C)c1nc2ccccc2cc1CO,test_scaffolds
+Cc1ccccc1NC(=O)CN1C=NS(=O)(=O)c2ccccc21,test_scaffolds
+Cc1cnn(CC2CCN(c3nc(C)nc4c3cnn4C)CC2)c1,test_scaffolds
+CCOc1cccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c1,test_scaffolds
+Cc1ccc(NC(=O)C2(NS(C)(=O)=O)CCCCC2)cc1Cl,test_scaffolds
+Cc1nc(CNC(=O)c2ccc(CN3CCCC3=O)cc2)c(C)s1,test_scaffolds
+Cc1ccccc1CN(C)CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
+CN(CC(=O)OCc1ncc(-c2ccc(F)cc2)o1)c1ncccn1,test_scaffolds
+O=C(CNc1ccccc1N1CCCC1=O)NC(C1CC1)C1CC1,test_scaffolds
+COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cn1,test_scaffolds
+CNC(=O)c1cccc(OCCOc2ccc(OC)cc2)c1,test_scaffolds
+COC(=O)c1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
+CN(CC1CCCC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+NC(=O)C(Cc1ccccc1)Nc1ncc(Br)cn1,test_scaffolds
+Cn1cc(C(=O)N2CCN(CC(O)C3CC3)CC2)nn1,test_scaffolds
+CC(Sc1n[nH]c(N)n1)C(=O)N(CCC#N)c1ccc(F)cc1,test_scaffolds
+O=C(NCc1cccnc1-n1cncn1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
+COC(CNC(=O)c1cc2ccccc2o1)c1cccc(F)c1,test_scaffolds
+NC(=O)C1c2ccccc2CCN1C(=O)CCn1ccc2ccccc21,test_scaffolds
+Cc1ccc(CCNc2ncnc3c2cnn3-c2ccccn2)o1,test_scaffolds
+CN(Cc1cc2ccccc2o1)C(=O)Cc1ccc[nH]1,test_scaffolds
+COc1cc(C)ccc1Oc1ccc(NCc2cc[nH]n2)cn1,test_scaffolds
+CC(C)(C)c1nc(CNc2ccc(N3CCOCC3)cn2)cs1,test_scaffolds
+CC(C)Cc1noc(CSc2nc3sccc3c(=O)n2C)n1,test_scaffolds
+CC(C)c1cc(C(=O)NCCc2n[nH]c(=O)n2C)n(C)n1,test_scaffolds
+O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,test_scaffolds
+CCCc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(F)cc2F)c1,test_scaffolds
+CN(C)c1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
+CC(C)C(CNC(=O)Cc1cccc(F)c1)N1CCOCC1,test_scaffolds
+CC(=O)c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,test_scaffolds
+CCC(=O)N1CCCC(C(=O)Nc2ccc(Cl)c3cccnc23)C1,test_scaffolds
+Cc1n[nH]c(SCC(=O)Nc2ccc(OC(C)C)cc2)nc1=O,test_scaffolds
+COC(=O)CC1CN(Cc2cnc3ccc(C#N)cn23)CCO1,test_scaffolds
+COc1ccc(C(C#N)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
+CC(=O)c1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1,test_scaffolds
+COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
+CC(Nc1ccc(S(C)(=O)=O)cc1N)c1ccco1,test_scaffolds
+CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
+COC(=O)CCN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
+CCc1c(C(=O)CN2CCCCC2CC(N)=O)[nH]c(C)c1C(C)=O,test_scaffolds
+CCCC(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
+O=C(Nc1nnc(-c2ccco2)o1)NC1CCCCC1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1csc(C(C)C)n1,test_scaffolds
+CNC(=O)Cc1c2c(n(CCc3ccccc3)c1C)CCCC2=O,test_scaffolds
+O=C(Nn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,test_scaffolds
+CC(C)c1cc(C(=O)NCc2cccnc2)nc(N(C)C)n1,test_scaffolds
+O=C(OCc1nncn1C1CC1)c1ccc(Cl)cc1,test_scaffolds
+CC(C)n1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
+O=C(CSc1nnc2n1CCC2)Nc1ccc(Cl)cc1,test_scaffolds
+COC(C(=O)N1CCN(c2cccc(O)c2)CC1)c1ccccc1,test_scaffolds
+CCc1nc2ccccc2c(C)c1C(=O)OCC(N)=O,test_scaffolds
+Cc1ncc(C(C)NCc2cccc3cccnc23)s1,test_scaffolds
+O=C(NC1CCOC1c1ccccc1)c1cccnc1OCC(F)F,test_scaffolds
+O=C(CCCc1cc(F)ccc1F)N1CCOC2(CCOCC2)C1,test_scaffolds
+CCCN(CCC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
+CCc1nc(C2CCCN2C(=O)c2snnc2CC)no1,test_scaffolds
+CC(O)c1ccccc1OCCOc1ccccc1,test_scaffolds
+C=CCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
+Cc1ccc(C)c(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
+Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3O)cc2)co1,test_scaffolds
+Cc1cc(N(C)Cc2nc3ccccc3n2C)nc(-c2cccnc2)n1,test_scaffolds
+O=C(NCC1CCCO1)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
+CC(C(=O)NCc1cccs1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
+COc1ccc2cc(C(=O)Nc3ccnc(C)c3)c(C)nc2c1,test_scaffolds
+Cc1c(CNC(=O)Cc2ccc(O)cc2Cl)cnn1C,test_scaffolds
+C=CCOC(=O)c1sc2nc(-c3ncccn3)[nH]c(=O)c2c1C,test_scaffolds
+O=C(CCC(=O)N1CCOc2ccccc21)NCC1CCCO1,test_scaffolds
+CC(=O)Nc1nnc(S(=O)(=O)NC(=O)c2ccc(C)cc2)s1,test_scaffolds
+CC(O)CNC(=O)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
+Nc1cccc(OCCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
+CCC(C)n1ncc(C(=O)NCc2nc(C)sc2C)c1C1CC1,test_scaffolds
+Cc1ccc(F)c(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
+CCCC(=O)N1CCCCC1C(=O)NCc1c(CC)noc1CC,test_scaffolds
+COCc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
+Nc1nc2n(n1)CCCC2c1ccc2c(c1)CCCC2,test_scaffolds
+O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1,test_scaffolds
+N#CC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
+O=C(NCCSc1ccccc1)Nc1ccccc1-n1cccn1,test_scaffolds
+CCS(=O)(=O)NCCCNc1cc(C#N)c2ccccc2n1,test_scaffolds
+O=C(Cc1cccs1)Nc1cccc(N2CCCC2)c1,test_scaffolds
+NC(=O)CSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
+C=C(C)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(F)c1,test_scaffolds
+O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1,test_scaffolds
+CCOC(=O)c1oc2ccccc2c1CN1C(C)COCC1C,test_scaffolds
+CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
+CC1(C)Cc2c(sc3c2c(N)nc(=O)n3Cc2ccccc2)CO1,test_scaffolds
+O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCC1,test_scaffolds
+CCc1ccc(CN(C(=O)c2ccoc2C)C2CC2)cc1,test_scaffolds
+Nc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+Clc1ccc(C2CC(c3cccnc3)=Nc3nnnn32)cc1,test_scaffolds
+Cc1ccc2oc(=O)n(Cc3cc(=O)n4ccccc4n3)c2c1,test_scaffolds
+O=C(c1cscn1)N1CCc2nc(-c3cnccn3)nc(O)c2C1,test_scaffolds
+COc1cccc(CC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
+CCCCSc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
+Nc1nonc1-n1nnc(C(=O)N2CCOCC2)c1-c1ccccc1,test_scaffolds
+CNC(=O)C1(NC(=O)c2ccncc2)CCCCC1,test_scaffolds
+CC(=O)Nc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
+CC(C)N1CC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1=O,test_scaffolds
+CC1CC(C)CN(C(=O)COc2ccc(CC(N)=O)cc2)C1,test_scaffolds
+Cc1nc(C(C)(C)C)cc(=O)n1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
+CN(CC(=O)Nc1cccc(O)c1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
+CSc1nc2ccsc2c(=O)n1CC(=O)Nc1cccc(C)c1,test_scaffolds
+O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCCC1,test_scaffolds
+Cc1csc(CNC(=O)c2cccnc2OCC(F)(F)F)n1,test_scaffolds
+CS(=O)(=O)c1ccc(CNc2ncccn2)cc1,test_scaffolds
+Cn1cc(CN2CC(C(=O)NC3CC3)CC3OCCC32)cn1,test_scaffolds
+O=C(Nc1ccccc1N1CCCC1)c1ccc[nH]c1=O,test_scaffolds
+CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1C,test_scaffolds
+CC(C)c1n[nH]c(C2CN(CCCOc3ccccc3)CCO2)n1,test_scaffolds
+Cc1ccc(C(=O)OCC2CN(CC(C)C)CCO2)s1,test_scaffolds
+CC(C)C(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1,test_scaffolds
+CC1=Nn2cc(-c3ccccc3)nc2SC1C(=O)N(C)C,test_scaffolds
+COC(=O)c1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
+C=CCNC(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
+CCn1c(SCCOc2ccccc2)nnc1C1CC1,test_scaffolds
+CCC(CC)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
+CCc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
+CCOc1ccccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
+O=C(NCCc1ccccc1)c1cn2cc(Cl)cnc2n1,test_scaffolds
+CSc1nc(C)c(CCC(=O)NC(C)c2ccc(C)o2)c(C)n1,test_scaffolds
+Cc1ccnc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1,test_scaffolds
+CCc1nc(NCCSc2nccn2C)c2cnn(C)c2n1,test_scaffolds
+Cc1csc(=O)n1CC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
+CC(=O)Nc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
+O=C(Nc1cc(F)ccc1N1CCCCC1)N1CCC(CO)CC1,test_scaffolds
+C#CCNC(=O)c1ccccc1Sc1ccc(Br)cn1,test_scaffolds
+N#Cc1ccc(C(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
+COC(=O)C1(N(C)C(=O)c2cnc3ccc(C)cn23)CCCC1,test_scaffolds
+N#CCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
+O=C(Cn1ccc(=O)[nH]c1=O)NCc1cc(F)cc(F)c1,test_scaffolds
+CCc1nc(CC(=O)OCC(=O)Nc2ccccc2)cs1,test_scaffolds
+O=C(OCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
+O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC(C1CC1)C1CC1,test_scaffolds
+CC(=O)N1CCCN(C(=O)NCc2csc(C(C)(C)C)n2)CC1,test_scaffolds
+COc1cccc(OC(C)C(=O)N2CCCCC2)c1,test_scaffolds
+CC(=O)Nc1ncc(S(=O)(=O)N2CCCC(C)C2)s1,test_scaffolds
+CN(C)C(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
+Cc1cc(=O)c(C(=O)NCCCN(C)c2cccc(F)c2)c[nH]1,test_scaffolds
+CC1CCN(C(=O)c2ccccc2NC(=O)N2CCOCC2)CC1,test_scaffolds
+CC(C(=O)NC1(c2cccc(F)c2)CCOCC1)N1CCCCC1=O,test_scaffolds
+COc1cc(C)ccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
+CC(CNC(=O)CSc1ccccc1)N1CCOCC1,test_scaffolds
+COCCOc1ccc(Br)cc1NC(=O)NC1CC1,test_scaffolds
+Cn1c(=O)ccn(CC(=O)N(CCO)Cc2ccccc2)c1=O,test_scaffolds
+Cc1occc1-c1nnc(SC(C)C(=O)Nc2ccccc2)n1C,test_scaffolds
+Cc1cccc(OCCNC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
+O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,test_scaffolds
+CNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
+Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
+CN(C)C(=O)C(C)(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+Cc1cc(C)cc(N(CCC#N)C(=O)C(C)N2CC(C)OC(C)C2)c1,test_scaffolds
+Cc1noc(C)c1C(=O)Nc1ccccc1SCCC#N,test_scaffolds
+CNC(=O)Cc1ccccc1NCc1ccc(C)o1,test_scaffolds
+Cn1cc(C(=O)NCCNC(=O)c2ccccn2)c2ccccc21,test_scaffolds
+CC(=O)c1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
+O=C(C1CC=CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1,test_scaffolds
+Fc1ccc(CNc2ncccn2)c(F)c1Cl,test_scaffolds
+CCOC(=O)c1nn(-c2ccc(F)cc2F)c2ncccc12,test_scaffolds
+COc1ccc(NC(=O)C(C)N2CCOC(C)C2)c(N)c1,test_scaffolds
+Cc1ccc2oc(C(=O)Nc3cccc(-n4ccnc4)c3)cc2n1,test_scaffolds
+Cc1nc2ncc(-c3ccnc(N4CCCCC4)n3)c(C)n2n1,test_scaffolds
+COc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)c(Cl)c1,test_scaffolds
+O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1CC1,test_scaffolds
+Fc1cccc(-n2cccn2)c1NCc1noc(-c2ccoc2)n1,test_scaffolds
+CCCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
+C#Cc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
+O=C(OCc1nccn1C(F)F)c1cccc(-n2cccn2)n1,test_scaffolds
+C=CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+Cc1noc(NC(=O)c2ccc(-n3cccc3)cc2)n1,test_scaffolds
+CN(Cc1cc(-c2cccnc2)no1)C(=O)CN1CCOC1=O,test_scaffolds
+CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NCCCO)cc1,test_scaffolds
+Cc1cccc(NC(=O)c2cc(C(C)C)nc(N(C)C)n2)n1,test_scaffolds
+CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccccn1,test_scaffolds
+OCCN(c1ccc2cccc(O)c2n1)C1CCCCC1,test_scaffolds
+CCOc1ccc(CC(=O)Nc2nnc3n2CCS3)cc1,test_scaffolds
+CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
+COc1cc(C(=O)N(C)C(C)Cc2cc(C)ccn2)ccn1,test_scaffolds
+NC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1,test_scaffolds
+CCOC(=O)CN(C)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
+O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
+Cc1cc(CN(C)C(=O)NCC2(c3ccccc3F)CC2)no1,test_scaffolds
+COc1cccc(C(=O)Nc2nnc3n2CCCS3)c1,test_scaffolds
+CC(C)NC(=O)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
+O=C(CCC(=O)Oc1ccc(Cl)cc1)Nc1nccs1,test_scaffolds
+COC(=O)CC1CCCCN1C(=O)Cc1ccccn1,test_scaffolds
+CCCNC(=O)Cn1ccc2c(C)nn(C)c2c1=O,test_scaffolds
+CCn1nnnc1SC(C)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
+Cc1cc(C)c(CNC(=O)NCc2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
+Cc1ccc(CCC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
+COC(=O)CCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
+CC(NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C1CCCO1,test_scaffolds
+COc1ncccc1CN1CCC2C(=O)NCCOC2C1,test_scaffolds
+CCCS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)N(CC(F)F)C1CC1,test_scaffolds
+COC(=O)c1cnc2c(c1)CCN2C(=O)OC(C)(C)C,test_scaffolds
+COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(F)cc3)cnn12,test_scaffolds
+COc1cccc(-c2cnn3c(C)c(C(C)=O)cnc23)c1,test_scaffolds
+CCc1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C)s1,test_scaffolds
+CCCC(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
+CC(C)(C)C(=O)N1CCC(C(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
+COc1ccc2c(ccn2CC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
+CCN(CCc1ccccc1N)Cc1ccncc1,test_scaffolds
+CC(=O)NCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
+CS(=O)(=O)c1noc(C(=O)NCc2cccnc2)c1N,test_scaffolds
+COCCOCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
+CCN(Cc1ccccc1NC(=O)NCC(=O)N1CCCC1)C(C)=O,test_scaffolds
+Cc1cc(=O)c(CO)cn1-c1ccc(C(C)C)cc1,test_scaffolds
+Cn1ncc(NC(=O)Nc2ccc(F)cc2)c1C(F)F,test_scaffolds
+CC(C)COC1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
+CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
+O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(O)c(Cl)c1,test_scaffolds
+Fc1cc(F)c(NCCn2cccn2)c(Br)c1,test_scaffolds
+O=C(c1ccsc1)N1CC2CC(c3nnc(C4CC4)o3)OC2C1,test_scaffolds
+N#CCc1nc(-c2ccc(F)c(Br)c2)cs1,test_scaffolds
+O=S(=O)(NC1CCC1)c1cncc(C#CCO)c1,test_scaffolds
+O=C(NC1CCOc2ccccc21)c1cc(Br)ccc1O,test_scaffolds
+CCc1nnc(NC(=O)c2cc(OC)c(C)c(OC)c2)s1,test_scaffolds
+CNS(=O)(=O)Cc1cccc(CNC(=O)c2cccn2C(C)C)c1,test_scaffolds
+CCS(=O)(=O)NCCNC(=O)c1cccc2ncccc12,test_scaffolds
+Cc1c(CNC(c2ccc(Cl)cc2)c2ncon2)cc(C#N)n1C,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)NCc1ccccn1,test_scaffolds
+O=C(Cn1ccc2cc(Br)ccc21)Nc1cccc(O)c1,test_scaffolds
+Cc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1N,test_scaffolds
+COCCn1c(C)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
+CC1=C(C(=O)OC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,test_scaffolds
+O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCOCC1,test_scaffolds
+O=C(Nc1cccc2cn[nH]c12)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
+COc1cc(C(C)=O)ccc1OC(=O)c1cccc(F)c1,test_scaffolds
+CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC(=O)c1ccccc1,test_scaffolds
+COc1ccc(OC)c(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c1,test_scaffolds
+COc1ccccc1NC(=O)C(C)OC(=O)C1CCCC1,test_scaffolds
+CNC(=O)c1cc(Cl)ccc1NCC(=O)NCC1CCCCC1,test_scaffolds
+CC(=O)N1CCC(CNC(=O)Nc2nc(C)n(C(C)C)n2)CC1,test_scaffolds
+Nc1c(NC(=O)NC2CC2)c(-c2ccccc2)nn1-c1ccccc1,test_scaffolds
+CCCC(=O)N1CCCC1C(=O)Oc1cccc(NC(=O)C2CC2)c1,test_scaffolds
+COc1ccc(OC)c(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
+Cc1nc(CCOc2ccccc2N)nc2c1CCCC2,test_scaffolds
+CCOc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
+C#CCOc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
+O=C(NCCC(=O)N1CCN(CCO)CC1)c1ccsc1,test_scaffolds
+Cc1nn(C)c2ncc(C(=O)NC(C)c3ccccc3)cc12,test_scaffolds
+Cc1noc(C)c1CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
+Cc1cc(N)n(-c2nc3ccccc3n2CCN2CCOCC2)n1,test_scaffolds
+CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
+Nc1cnc(-c2ccc(OC3CCCC3)cc2)nc1,test_scaffolds
+CC1CCCN(C2(N3CCCC(C)C3)C(=O)Nc3ccc(F)cc32)C1,test_scaffolds
+Cc1ncc(C(C)NCc2ccc(-n3cncn3)cc2)s1,test_scaffolds
+Cc1cc(NCc2cc(F)cc(C(F)(F)F)c2)n2nccc2n1,test_scaffolds
+O=C(CCNC(=O)c1cnc2sccn2c1=O)Nc1nccs1,test_scaffolds
+O=C(Nc1cccc2c1CCNC2)C1CCCCC1,test_scaffolds
+O=C(NCc1cccc(OC2CCCC2)c1)c1cncc2cnccc12,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
+O=C(CCn1ccnc1)NCC1Cc2ccccc2O1,test_scaffolds
+COCC(=O)Nc1cccc(-n2ccc(-c3cccnc3)n2)c1,test_scaffolds
+COc1ccc2cc(C(=O)N(C)CC(=O)N(C)C)c(C)nc2c1,test_scaffolds
+O=C(Nc1cc(F)cc(N2CCCC2)c1)c1c[nH]c2ncccc12,test_scaffolds
+Nc1cccc(C(O)CCC(=O)Nc2cccc(Cl)c2)c1,test_scaffolds
+Nn1c(SCC(=O)Nc2ccccc2F)nncc1=O,test_scaffolds
+CC(=O)Oc1ccc(Cl)cc1CN(C(C)=O)C1CCCCC1,test_scaffolds
+O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3,test_scaffolds
+Cc1ccc(OS(=O)(=O)c2cnn(C)c2)c(Br)c1,test_scaffolds
+Brc1ccccc1CN1CCOC2CCCC21,test_scaffolds
+COc1cccc(N2CCCC(NC(=O)C(C)c3ccsc3)C2)c1,test_scaffolds
+Cc1cnccc1CN(C)C(=O)Nc1cc(C2CC2)nn1C,test_scaffolds
+Cc1nc(CN(C)C(=O)NC2CCCCC2C)cs1,test_scaffolds
+Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1,test_scaffolds
+COc1cccc(C(=O)N2CCCC2c2ccccc2)c1O,test_scaffolds
+Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c1,test_scaffolds
+CC(C)c1nc2sc3c(n2n1)CCNC3c1ccccc1,test_scaffolds
+C#CCn1c(COc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
+Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)n1,test_scaffolds
+O=C(CNCc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
+COc1ccccc1CNC(=O)c1cccn1-c1cccnc1C,test_scaffolds
+Cc1cc(NC(=O)c2cccnc2N(C)C)c2ncccc2c1,test_scaffolds
+Cc1cccc(CNC(C)C(=O)NCc2ccccc2)c1,test_scaffolds
+COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c(C)c1,test_scaffolds
+Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)c(C)c1,test_scaffolds
+CC1(CNC(=O)CCC(=O)Nc2nccs2)CCCC1,test_scaffolds
+C=CCOCC12CCCOC1CCN(C(=O)c1cccnc1)C2,test_scaffolds
+O=C(NCc1ccccn1)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
+CCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O,test_scaffolds
+Cc1nc2ccc(F)cc2n1-c1cccc(C#N)c1,test_scaffolds
+CCN(CC)C(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
+COc1ccccc1CCNC(=O)c1ccc(N2CCOCC2)nn1,test_scaffolds
+CCCCc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2)s1,test_scaffolds
+O=S(=O)(NCC#Cc1ccc(F)cc1)C1CCCCC1,test_scaffolds
+COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)c(C)c2)CC1,test_scaffolds
+Cc1nn(C)c(C)c1-c1ccnc(NCCSc2nccn2C)n1,test_scaffolds
+CCCC1CN(C(=O)c2cnn(Cc3ccccc3)c2C)CCO1,test_scaffolds
+Cn1nccc1CNc1ccc(N)cc1C(F)(F)F,test_scaffolds
+CC1CCCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
+O=C(CN1CCn2c(CO)nnc2C1)NC1CCCc2ccccc21,test_scaffolds
+Cc1nnnn1-c1cc(NC(=O)Cc2ccc(F)cc2F)ccc1F,test_scaffolds
+C=CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
+CC(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1C,test_scaffolds
+COC(=O)c1sc(=NC(=O)C2CC(=O)N(C)C2)[nH]c1C,test_scaffolds
+CCCNC(=O)C1CN(Cc2noc(CCC)n2)c2ccccc2O1,test_scaffolds
+CCOC1CC(NC(=O)c2cc(C)nn2CC)C12CCC2,test_scaffolds
+Cc1sc(CC(=O)N(C)C)nc1-c1ccc(Cl)cc1,test_scaffolds
+O=C(Nc1ccccc1C(=O)N1CCCCC1)N1CCOCC1,test_scaffolds
+CCn1cc(C#N)c(=O)n(CC(=O)NCc2cccnc2)c1=O,test_scaffolds
+COc1ccccc1Nc1nc2c(C)nn(C)c2c(=O)n1C,test_scaffolds
+COc1cccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1,test_scaffolds
+CC(C)NC(=O)CSc1ccccc1C(=O)NCc1cscn1,test_scaffolds
+Cc1nc(SCC(=O)Nc2ccccn2)c(C#N)cc1C#N,test_scaffolds
+Nc1ccnc2cc(C(F)(F)F)cc(C(F)(F)F)c12,test_scaffolds
+CCn1ncn2cc(S(=O)(=O)NCc3ccccc3)cc2c1=O,test_scaffolds
+CCCCc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
+O=C(Nc1ccccc1F)c1cc(-n2ccnc2)ccc1F,test_scaffolds
+Cc1ccc(C(O)C(=O)NC(C)c2ccccc2)cc1C,test_scaffolds
+Cc1cccc(CN(C(=O)Nc2ccncc2)C2CC2)c1,test_scaffolds
+O=C(CSc1nc2cc(Cl)ccc2[nH]1)NCc1cccs1,test_scaffolds
+O=C(COCC1CCCO1)NCC(O)c1ccc(Cl)cc1,test_scaffolds
+COc1cc(C(F)(F)F)nc2ccc(C)c(N)c12,test_scaffolds
+Fc1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
+CCOC(=O)c1sc2nc(C)nc(N3CCC(C(N)=O)C3)c2c1C,test_scaffolds
+CCOCCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)NCCc3ccccc3F)cc12,test_scaffolds
+O=C(COc1cccc(NC(=O)c2ccco2)c1)Nc1ccccc1,test_scaffolds
+COc1nc(C)c(C(=O)N2CCOCC(CO)C2)s1,test_scaffolds
+CCCCn1nc(C(=O)N2CCc3ccc(Cl)cc3C2)ccc1=O,test_scaffolds
+Cn1ccnc1SCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
+CC(=O)c1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
+CCC(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
+Cc1noc(C)c1Cc1nn2c(C(F)(F)Cl)nnc2s1,test_scaffolds
+CCc1ccccc1OCC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
+CSc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
+COc1ccc(S(=O)(=O)N2CC(C(N)=O)c3ccccc32)c(C)c1,test_scaffolds
+CC(C)c1cc(C(=O)N(CC(F)(F)F)C2CCCOC2)n(C)n1,test_scaffolds
+COc1ccc(OCCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
+COc1cccc(F)c1OC(=O)CC1CCC(OC)CC1,test_scaffolds
+O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,test_scaffolds
+O=S(=O)(c1cccnc1)N(CCC(F)(F)F)C1CCC1,test_scaffolds
+CCOc1c(CNc2ncccn2)cccc1OC,test_scaffolds
+CC(C)CNC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
+Cc1cc(C)c(OCCCN2CCOCC2)c(C)c1,test_scaffolds
+N#Cc1ccc(C(=O)N2CCCc3cccc(F)c32)cc1,test_scaffolds
+CN(C)C(=O)c1ccc(C(=O)NCC(C)(C)c2cccs2)cc1,test_scaffolds
+COC(=O)CC(C)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
+COc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1F,test_scaffolds
+Nc1cc(N2CCN(C(=O)C3CCCO3)CC2)ccc1Cl,test_scaffolds
+Cc1cc(C(=O)NC2CCCC2Cc2ccccc2)on1,test_scaffolds
+CCCCc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
+O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
+Cc1ccnc(NC(=O)c2nc(C(C)C)ncc2Cl)c1,test_scaffolds
+O=C(NCCCNC(=O)c1ccccc1)Nc1ccc(F)cc1F,test_scaffolds
+CCN(CC)S(=O)(=O)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+N#CCSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
+CC(=O)Nc1nc(C(=O)N2CC(C)C(N3CCOCC3)C2)cs1,test_scaffolds
+COCc1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1,test_scaffolds
+Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(F)cc1,test_scaffolds
+Cn1ncc(CN2CCOCC2C2CC2)c1C(F)(F)F,test_scaffolds
+COc1ccc(SCC2CCN(S(=O)(=O)C3CC3)CC2)cc1,test_scaffolds
+CC1CN(C(=O)Cn2nc(-c3ccco3)cc(N)c2=O)CC(C)O1,test_scaffolds
+O=C(Nc1nnc(C2CC2)s1)C1CCOCC1,test_scaffolds
+O=C(CC1CCCC1)NCCNC(=O)C1COc2ccc(F)cc2C1,test_scaffolds
+COC(=O)c1cccc(S(=O)(=O)N2CC(C)c3ccccc32)c1,test_scaffolds
+CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1,test_scaffolds
+Cc1cnn(CCNC(=O)CC2COCCN2C(=O)c2ccoc2)c1,test_scaffolds
+O=C(NCCC1CCCO1)Nc1ccc2c(c1)COC2,test_scaffolds
+NC(=O)c1ccc(NC(=O)CCOc2ccc(F)cc2Cl)cc1,test_scaffolds
+COCCOc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
+N#Cc1ccc(Sc2nnc(-c3ccncc3)n2C2CC2)nc1,test_scaffolds
+CC(C)N(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+CCN(CC)C(=O)Nc1ccc(C(C)NC(=O)C2CC2(C)C)cc1,test_scaffolds
+CC(C)(C)n1cc(C(=O)N2CCOCC2C2CC2)cn1,test_scaffolds
+Cc1c(Cl)cccc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
+O=C(CCC1COc2ccccc2O1)Nc1ccc(Cl)cn1,test_scaffolds
+C#Cc1cccc(NC(=O)CNC(=O)Cc2c(CC)noc2CC)c1,test_scaffolds
+Cc1cc(CNC(=O)CN(C)C(=O)c2ccco2)ccc1F,test_scaffolds
+O=C1COc2ccccc2CN1Cc1ccccc1Cl,test_scaffolds
+CC(NC(=O)C1CNC(=O)N1)c1ccc2c(c1)CCC2,test_scaffolds
+O=C(NC1CCCC1)c1ccc2c(=O)n(-c3ccccc3)cnc2c1,test_scaffolds
+Cc1ccccc1C(C#N)CC(=O)NCC1CCCO1,test_scaffolds
+Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
+O=C(Cc1noc(C(=O)NC2CCCC2)n1)Nc1ccccc1,test_scaffolds
+COc1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
+O=C(c1cc(C2CC2)on1)N1CCCCC1Cn1cccn1,test_scaffolds
+Cc1cccc(-c2nnc(COC(=O)Cc3csc(C)n3)o2)c1,test_scaffolds
+Cc1cc(CNc2cnn(-c3ccccc3F)c2)ccc1-n1cncn1,test_scaffolds
+Nc1ccc(F)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
+Cc1occc1C(=O)N1CCCC2(CCN(c3ccccc3)C2=O)C1,test_scaffolds
+CC(C(=O)N(C)C)S(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
+Cc1[nH]nc(NC(=O)Cn2ncn(C)c2=O)c1-c1cccc(Cl)c1,test_scaffolds
+CC(C)(C)n1nc(C(=O)OCc2nc3ccccc3[nH]2)cc1C1CC1,test_scaffolds
+COc1cccc(-c2cnnc(N)c2C(=O)NC(C)C)c1,test_scaffolds
+Cc1cccc(N(C)S(=O)(=O)c2cc(-c3noc(C)n3)cs2)c1,test_scaffolds
+Cc1cc(C2CCCCCN2C(=O)c2ccc(F)cc2)on1,test_scaffolds
+Cc1ccc(F)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
+CC1CN(C)c2ccccc2N(C(=O)c2ccnc(-n3cncn3)c2)C1,test_scaffolds
+CCN(C(=O)CCCc1cc(F)ccc1F)c1nc(C)cs1,test_scaffolds
+CC(C)N(Cc1ccccc1)C(=O)c1nc[nH]c1-c1cccnc1,test_scaffolds
+O=C1COc2cc(C(=O)NCc3ccncc3)ccc2N1,test_scaffolds
+CC(NC(=O)c1ccoc1)C(=O)Nc1ccc2ccccc2c1,test_scaffolds
+O=C(CCn1ccc2ccccc21)N1CCN(Cc2ccccc2)CC1,test_scaffolds
+CCn1cc2c3c(cccc31)CN(C(=O)Nc1cccc(C#N)c1)CC2,test_scaffolds
+COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccccc1,test_scaffolds
+CN(C)C(=O)CN(C)C(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
+OCCc1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
+COCC(C)n1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
+CN(CCC1CC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+c1cnc(NC23CC4CC(C2)CC(n2cncn2)(C4)C3)nc1,test_scaffolds
+CC1=C(C(=O)OC2CCCCC2)C(c2ccncc2)n2nnnc2N1,test_scaffolds
+COc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1C,test_scaffolds
+CC1CC(C)CN(C(=O)COc2ccc(C#N)c(F)c2)C1,test_scaffolds
+COc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,test_scaffolds
+COc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
+Cc1ncsc1CCC(=O)N(C)Cc1cc(C(C)C)no1,test_scaffolds
+Cn1cc(CC(=O)NC(c2ccc(Cl)cc2)C(F)(F)F)cn1,test_scaffolds
+Cc1cccc(-c2nc(C3CC(=O)N(Cc4cccs4)C3)no2)c1,test_scaffolds
+CC(C)Oc1nnc(SCC2(CO)COC2)s1,test_scaffolds
+COc1ccc(-c2cc(C(=O)N3CCCC3c3ccco3)no2)cc1,test_scaffolds
+CCNC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
+NC(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
+O=C(NCc1ccc2c(c1)CCC2)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
+COc1ccccc1Cn1c(C)cc(NCc2cccnc2)cc1=O,test_scaffolds
+Cc1ccnc(NC(=O)Cn2c(=O)oc3ccccc32)c1,test_scaffolds
+Cc1cccc(C)c1OCCc1ncc(C#N)c(N)n1,test_scaffolds
+CN(Cc1ccco1)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
+CNC(=O)CN(C)c1ccnc2c(F)cc(Br)cc12,test_scaffolds
+CCOC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
+c1ccc(C(CN2CCOCC2)Nc2ncnc3sccc23)cc1,test_scaffolds
+CC(C)c1ccc(C(=O)Nc2ncn(CC(=O)N(C)C)n2)s1,test_scaffolds
+CCOC(=O)CCSc1nnnn1C1CCCC1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCC(C)C,test_scaffolds
+Cc1cc(NCc2nnc(-c3ccccc3)n2C)c(C(N)=O)cc1F,test_scaffolds
+N#Cc1ccc(-n2nc(C3CCOCC3)nc2C2CNC(=O)N2)cc1,test_scaffolds
+COc1ccc2oc(=O)c(-c3ccc(OC(C)=O)cc3)cc2c1,test_scaffolds
+CC(=O)N1CCC(NC(=O)c2occc2C)CC1,test_scaffolds
+Cc1noc(C)c1C(C#N)CCCOc1cccc(Cl)c1,test_scaffolds
+Cn1cnc(S(=O)(=O)NCC(=O)NC2CCCC2)c1,test_scaffolds
+Cc1c(CNC2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C,test_scaffolds
+CC(C)(C)NC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
+Cc1cc(C(=O)NCCn2ccc(-c3ccccn3)n2)c(C)o1,test_scaffolds
+O=C(CCC1CCCC1)NCCNC(=O)c1ccoc1,test_scaffolds
+CCCCNC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
+O=C(CNc1ccc(Cl)cc1Cl)NCc1ccco1,test_scaffolds
+Cc1cc(NC(=O)Cn2ccc3ccccc32)ccc1S(N)(=O)=O,test_scaffolds
+Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)N1CCCC1,test_scaffolds
+O=C(Nc1ccccc1)C1Cc2cc(Cl)ccc2O1,test_scaffolds
+CCn1nc(C)cc1C(=O)Nc1nc(C)c(C)s1,test_scaffolds
+CCCNC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
+CCOc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
+Nc1ccc(S(=O)(=O)N=c2[nH]ccs2)cc1,test_scaffolds
+COCc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
+O=C(Nc1ccccc1)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,test_scaffolds
+COC(=O)CCCC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
+Cc1cc(C(=O)N2CCN(C(=O)NCC3(C)CCCC3)CC2)c(C)o1,test_scaffolds
+O=C(NCc1ccnc(OCC2CC2)c1)c1ccc2c(n1)CCCC2,test_scaffolds
+CCNc1nc(C)c(-c2nc(-c3ccccn3)no2)s1,test_scaffolds
+NC(=O)C1CN(CC(O)COc2c(Cl)cccc2Cl)CCO1,test_scaffolds
+Cc1csc(C(C)(C)NC(=O)Cc2coc(-c3cccs3)n2)n1,test_scaffolds
+Cc1cc(CN2CCN(C(C(=O)N(C)C)c3ccccc3)CC2)on1,test_scaffolds
+O=c1oc(-c2ccco2)nn1Cc1noc(Cc2ccccc2)n1,test_scaffolds
+CCSc1nnc(NC(=O)c2cc(C)cc(C)c2)s1,test_scaffolds
+COC(=O)Cc1nnn(CC(=O)NC2CCCCCC2)n1,test_scaffolds
+COc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1,test_scaffolds
+CC(NC(=O)CSc1nccn1C1CC1)c1cc2ccccc2o1,test_scaffolds
+CC(=O)NCC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
+O=S(=O)(c1ccc2c(c1)CCCC2)N(CCO)C1CC1,test_scaffolds
+CC(=O)NC1CCCN(C(=O)Nc2cccc(Cn3cccn3)c2)C1,test_scaffolds
+O=C(CNC(=O)Cc1ccc(F)cc1)NCc1cscn1,test_scaffolds
+O=C(NCc1nnc(C2CC2)n1C1CC1)c1ccc(Cl)cn1,test_scaffolds
+N#Cc1ccccc1NC(=O)c1cnc2c(Cl)cccc2c1O,test_scaffolds
+COC(=O)CCCOc1ccc2nccc(C)c2c1,test_scaffolds
+CC(C)n1ncc2cc(NC(=O)c3ccc4c(c3)OCO4)cnc21,test_scaffolds
+NC(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
+O=C(OCc1nc2ccccc2[nH]1)c1cccc2c1OCO2,test_scaffolds
+CC(=O)N1CCN(CC(=O)Nc2ccccc2C#N)CC1,test_scaffolds
+CC(=O)Nc1ccc(Sc2ccc(N)cn2)cc1,test_scaffolds
+CCOc1ccc(C(=O)NCC(=O)N(C)C(C)c2ccncc2)cc1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c1C,test_scaffolds
+Cc1ccc(NC(=O)c2c(C)noc2C)c(Br)c1,test_scaffolds
+Cc1noc(COCC(=O)Nc2cccc(Cl)c2-n2cccn2)n1,test_scaffolds
+CC(C)C(NC(=O)c1cc[nH]n1)c1nc(-c2ccccc2)no1,test_scaffolds
+Cc1cnc(-c2nnc(-c3cccc(N)c3)o2)cn1,test_scaffolds
+Cc1ccc(F)c(N2CCCC(NC(=O)Cn3cccn3)C2)c1,test_scaffolds
+Fc1ccc(-c2nnc3ccc(NCCN4CCOCC4)nn23)cc1,test_scaffolds
+CC(C)c1noc(CCC(=O)N(CC2CCOC2)C2CC2)n1,test_scaffolds
+O=C(Cc1ccccc1Cl)NCc1ccnc(-n2cccn2)c1,test_scaffolds
+Oc1cc(CSc2nnnn2-c2ccccc2)[nH]n1,test_scaffolds
+CCn1nc(C)cc1C(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
+CCCn1nccc1C(=O)Nc1nc(C)cs1,test_scaffolds
+Cc1ccc2cc(NCc3cc4ccccc4[nH]c3=O)ccc2n1,test_scaffolds
+CCCOC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
+O=C(NC1CC1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
+COc1ccc2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
+O=C(NCC(c1ccsc1)N1CCOCC1)NC1CCCCC1,test_scaffolds
+C#CCOc1ccc(N(C)C(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
+COCCN(CC(F)(F)F)C(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
+CC(C)(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
+Oc1ccc(-n2nnnc2SCC2CCCCC2)cc1,test_scaffolds
+O=C(CC1CCCC1)NCc1ccccc1Cn1cccn1,test_scaffolds
+OCCOc1ccnc2c(C(F)(F)F)cccc12,test_scaffolds
+C#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)C1CCCC1,test_scaffolds
+CC(CC#N)N(C)Cc1ccc(-c2cccc(F)c2)s1,test_scaffolds
+Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCC(C)C,test_scaffolds
+CC1(C(=O)NCCCn2cccn2)Oc2ccccc2NC1=O,test_scaffolds
+NC(=O)c1cccnc1N1CCC(N2CCOCC2)C(O)C1,test_scaffolds
+COc1ccc(OC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
+Cc1nn(C)c2sc(C(=O)NCCCNS(C)(=O)=O)cc12,test_scaffolds
+COc1ccc(CN(C(=O)c2cnc(C)nc2C)C(C)C2CC2)cc1,test_scaffolds
+CN1C(=O)Cc2cc(-c3csc(-c4cccc(O)c4)n3)ccc21,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC1,test_scaffolds
+COC1c2ccccc2C(=O)N1C1CCCc2ccccc21,test_scaffolds
+CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,test_scaffolds
+CC1CC1CNS(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
+COc1cccc(C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1,test_scaffolds
+O=C(Cn1c(SC(F)F)nc2ccccc21)OCc1ccccn1,test_scaffolds
+Cn1cnnc1CNC(=O)c1[nH]c2ccc(Cl)cc2c1Cl,test_scaffolds
+CC(=O)NC12CC3CC(C1)CC(C(=O)N1CC(C)OC(C)(C)C1)(C3)C2,test_scaffolds
+O=C1COc2ccc(C(=O)OCCc3cccs3)cc2N1,test_scaffolds
+CCC(=O)N1CCN(c2cc(-n3ccnc3C)ncn2)CC1,test_scaffolds
+COc1cc(C)sc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
+COCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
+CCOc1ccc(C(=O)NCCn2cnc3ccccc32)cc1OC,test_scaffolds
+COc1cc(NC(=O)CSc2nnnn2C)c2ncccc2c1,test_scaffolds
+CNC(=O)N1CCc2ccc(C(=O)Nc3ccccc3)cc21,test_scaffolds
+NC(=O)CSc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
+O=C(NC1CC(=O)N(Cc2cccc3ccccc23)C1)C1CCCC1,test_scaffolds
+COC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
+CC(NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccncc1,test_scaffolds
+CC1(C)C(=O)C2(C(=O)Nc3ccccc3-n3cccc3)CCC1C2,test_scaffolds
+O=C(NCCCO)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
+CCC1COCCN1Cc1ccc(-n2cncn2)cc1,test_scaffolds
+CC(C)N(C(=O)c1cnn(-c2ccccc2F)c1)C1CCOCC1,test_scaffolds
+CCOc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
+Cc1nc(CC(=O)Nc2nnc3ccccn23)cs1,test_scaffolds
+OC12CC(C3COC1O3)n1c(nc3ccccc31)N2,test_scaffolds
+Cn1nc(C(C)(C)C)cc1C(=O)OCC1CCCCO1,test_scaffolds
+Nc1nc(SCc2coc(-c3ccc(F)cc3)n2)n[nH]1,test_scaffolds
+CCNC(=O)N(Cc1cccc(C)c1)CC1CCCO1,test_scaffolds
+CC1(C)CN(CC(=O)N(C2CCCC2)C2CC2)CCO1,test_scaffolds
+Fc1cc(NCc2ccoc2)ccc1-n1cncn1,test_scaffolds
+O=C(c1ccccc1)C1NCCc2c(O)ccc(Cl)c21,test_scaffolds
+Nn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O,test_scaffolds
+O=C(Nc1ccc(SCc2ccncc2)nn1)C1CC1,test_scaffolds
+CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1F,test_scaffolds
+CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,test_scaffolds
+Cc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(C)on1)nn2C,test_scaffolds
+Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
+CCn1cc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)cn1,test_scaffolds
+O=C(Nn1cnnc1)c1cc(-c2ccccn2)nc2ccccc12,test_scaffolds
+CC(C)Oc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
+O=C(c1cccc2ncccc12)N1CCCCC1c1nc[nH]n1,test_scaffolds
+C=CCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
+CCNC(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
+O=C(Nc1cccc(Cl)c1)NC1CCCCC1O,test_scaffolds
+Cc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
+CC1CCCC(C)N1C(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
+COC1CC2CN(C(=O)c3cnc(C)cn3)CCN2C1,test_scaffolds
+O=C1CC(C(=O)NCc2ccccc2Br)C1,test_scaffolds
+CN(CC(=O)Oc1cccc(Cl)c1)C(=O)c1ccccc1,test_scaffolds
+CCN(CCC(=O)OC)C(=O)c1sccc1-n1cccc1,test_scaffolds
+COc1cc(OC)c(OC)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
+Cc1nc(CSc2nnc(N3CCOCC3)n2C2CC2)cs1,test_scaffolds
+CCOc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
+NC(=O)Nc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
+O=C(Cc1ccccc1)NCc1ccccc1Cl,test_scaffolds
+CCC1CCC(NC(=O)c2ccc(Cn3ccnc3)cc2)CC1,test_scaffolds
+Cc1cc(C)c2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
+O=C1COC2CN(S(=O)(=O)c3cccc(F)c3)CC2N1,test_scaffolds
+Cc1noc(C)c1CC(=O)NCc1ccc(Cn2cccn2)cc1,test_scaffolds
+CNC(=O)c1cccc(CCNC(=O)NCCc2ccccc2F)c1,test_scaffolds
+COc1cc(N2CCOCC2c2nccc(NC3CCC3)n2)ncn1,test_scaffolds
+Cc1ccoc1C(=O)N1CCCC(NC(N)=O)C1,test_scaffolds
+Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccnc1,test_scaffolds
+COc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1OC,test_scaffolds
+CN(CCC#N)C(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
+COCC12CCCOC1CCN(C(=O)COc1ccccc1OC)C2,test_scaffolds
+CCc1cc(Br)ccc1OCC(=O)Nc1nncs1,test_scaffolds
+Cn1ncc2c1CCc1sc(NC(=O)c3ccncc3)nc1-2,test_scaffolds
+CC(C)c1n[nH]c(C2CCCN2C(=O)Cc2ccsc2)n1,test_scaffolds
+CC1CCc2ccccc2N1C(=O)c1cccc(N)c1,test_scaffolds
+Cc1cc(F)ccc1C(=O)N1CCN(c2ccccc2C)C(=O)C1,test_scaffolds
+C#Cc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
+Cc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
+N#CCc1nc2cc(F)ccc2n1-c1ccccc1N,test_scaffolds
+COc1ccc2ccccc2c1C(N)c1nc(C)cs1,test_scaffolds
+CSc1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
+Cc1csc(CNC(=O)NCC2CN(CC(C)C)CCO2)n1,test_scaffolds
+N#CC1(C#N)COC2=C(CCCC2)C1(C#N)C(N)=O,test_scaffolds
+COc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
+NC(=O)CC1CCN(C(=O)NC(c2ccccc2)C2CCC2)CC1,test_scaffolds
+O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCCO,test_scaffolds
+COc1cc(F)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
+CNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
+CC(C)Cn1nccc1NC(=O)NCCc1ccccn1,test_scaffolds
+CC(C)N(CCCO)C(=O)C1Cc2ccccc2S1,test_scaffolds
+Oc1ccc2c(c1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
+O=c1[nH]c(NCCc2ccccc2)nc2nccc(-c3ccccn3)c12,test_scaffolds
+CCC1COCCN1Cc1cnc2ccc(C#N)cn12,test_scaffolds
+COc1ccccc1-c1csc(CN2CCOC2=O)n1,test_scaffolds
+CCn1cncc1CNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1,test_scaffolds
+O=C(CC1CCOCC1)c1ccc(F)c(Cl)c1,test_scaffolds
+C#CCNC(=O)c1cccnc1SC1CCCC1,test_scaffolds
+N#Cc1ccc(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
+CCC1c2ccsc2CCN1C(=O)CSc1nncs1,test_scaffolds
+CCn1nnc2c(SCC(=O)N3CCCC3)ncnc21,test_scaffolds
+Cc1csc(=NS(=O)(=O)c2ccc(O)cc2)[nH]1,test_scaffolds
+C#CCN1CCN(CC(=O)NCCOC2CCCCC2C)CC1,test_scaffolds
+Cc1cccc(C(C)C)c1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
+N#Cc1ncn(Cc2nc(-c3ccccc3)no2)n1,test_scaffolds
+O=C(NCc1ccccc1Cl)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
+CCCn1c(N)c(NCc2nc(C)cs2)c(=O)n(C)c1=O,test_scaffolds
+CCC(=O)N1CCN(C(C#N)c2ccc(Br)cc2)CC1,test_scaffolds
+N#Cc1ccc(NC(=O)c2coc3ccccc23)cc1,test_scaffolds
+CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
+CNc1nnc(C2CCOc3cc(C)c(C)cc3O2)s1,test_scaffolds
+Cc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(F)c1,test_scaffolds
+COc1ccc(NC(=O)CCNC(=O)c2cccs2)c(OC)c1,test_scaffolds
+Cc1cc(F)ccc1C(=O)OCc1nnc(C)n1C1CC1,test_scaffolds
+Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cnnn2)c1,test_scaffolds
+COC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
+N#Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
+CCc1cc(N2CCC3(CC2)OCCCC3O)nc(N2CCCC2)n1,test_scaffolds
+COc1nc2c(cc1Br)CN(C)CC2,test_scaffolds
+Cc1nn(C)c2sc(C(=O)NCCCOCC(F)(F)F)cc12,test_scaffolds
+COCC(C)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
+COc1ccc(CNc2cc(C)nc3cc(C)nn23)cc1,test_scaffolds
+O=C(C1CCCC1)N1CCn2c1nc1ccccc12,test_scaffolds
+O=C(CN1C(=O)CSc2ccccc21)NCCc1cccs1,test_scaffolds
+CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
+CCC1CCC(CNC(=O)Cn2cnnn2)CC1,test_scaffolds
+CN(C(=O)CSc1ccc(C#N)cc1)c1cccc2ncccc12,test_scaffolds
+O=C(c1cccc(Nc2cnccn2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
+O=S(=O)(NCc1ccccc1F)Oc1ccccc1,test_scaffolds
+COCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12,test_scaffolds
+COC(=O)c1cn(-c2ccc(C)cc2N)cc(C(=O)OC)c1=O,test_scaffolds
+COc1cc(C#N)ccc1OCCS(=O)c1cc(C)ccc1C,test_scaffolds
+CC(C)NC(=O)CN1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
+C#CCN1CCN(C(C(=O)OC)c2cccc(C#N)c2)CC1,test_scaffolds
+CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCCC1,test_scaffolds
+CCN(CC=Cc1ccccc1)C(=O)c1cnn2ccn(C)c12,test_scaffolds
+O=C(NCc1ccc(F)cc1)c1cc(C(=O)C2CC2)c[nH]1,test_scaffolds
+O=C(CNC(=O)c1cccc2nscc12)NCc1cccs1,test_scaffolds
+Cc1cc(C(=O)N2CCN(C(=O)OCC(F)(F)F)CC2)c(C)o1,test_scaffolds
+O=C1CCC(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)N1,test_scaffolds
+CC(C)CNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
+Cn1ccsc1=NC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
+Cc1nn(C)c(C)c1CCC(=O)NCC1(O)CCCc2ccccc21,test_scaffolds
+CCS(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
+Cc1cc(NC(=O)NCC(O)c2c(F)cccc2F)ccc1C(N)=O,test_scaffolds
+CC(C)Oc1cccc(Nc2ccncc2S(N)(=O)=O)c1,test_scaffolds
+CCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+Cc1cccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)c1,test_scaffolds
+COc1ccc2[nH]cc(CC(C#N)C(=O)NCCc3ccccc3)c2c1,test_scaffolds
+O=C(NCCCOCC1CCCO1)c1ccc2[nH]nnc2c1,test_scaffolds
+Cc1nc2ccc(NC(=O)NCCCC(C)C)cc2o1,test_scaffolds
+CCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
+O=C(CN1CCN(CCn2ccnc2)CC1)NCc1ccco1,test_scaffolds
+O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
+O=C(Cn1nnc(-c2ccsc2)n1)NCCc1ccccc1,test_scaffolds
+O=S(=O)(NCc1ccccn1)c1cnn(-c2ccccn2)c1,test_scaffolds
+CCc1c(C(=O)N2CCOC(C)(C)C2)cnn1Cc1ccccc1,test_scaffolds
+Nc1nccnc1C(=O)N1CCN(C(=O)N2CCCCC2)CC1,test_scaffolds
+CCc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1,test_scaffolds
+Cc1nc(C)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
+O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1,test_scaffolds
+CC(C)c1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
+COCC(=O)NC(C(=O)Nc1ccc2ncccc2c1)C(C)C,test_scaffolds
+CCN(C)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
+COc1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
+COc1ccc2c(c1)CN(C(=O)c1cc(-c3ccco3)[nH]n1)CC2,test_scaffolds
+CSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
+CCc1n[nH]c(C2CN(Cc3csc(C4CCCC4)n3)CCO2)n1,test_scaffolds
+Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,test_scaffolds
+CC(C)(C)n1cc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
+O=C(Cc1cccs1)NCC(O)(c1cccs1)C1CC1,test_scaffolds
+CCOC(=O)c1cnc2c(CC)cccc2c1NCCO,test_scaffolds
+NC(=O)C1(c2cccc(Br)c2)CCCC1,test_scaffolds
+COCc1ccccc1CNC(=O)N(C1CC1)C(C)c1ccco1,test_scaffolds
+O=C1NCCCCC1Sc1nnnn1-c1ccc(Cl)cc1,test_scaffolds
+COc1cc(CC(=O)Nc2ccc3c(c2)CCC3)cc(OC)c1OC,test_scaffolds
+Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,test_scaffolds
+CCc1nc2cc(NC(=O)CCCCNC(N)=O)ccc2o1,test_scaffolds
+O=C(Nc1nc2c(s1)CCCC2)C1Cc2ccccc2O1,test_scaffolds
+CC(Cc1ccsc1)N(C)Cc1ccc(CO)o1,test_scaffolds
+O=S(=O)(c1ccccc1)N1CCOC1C(Cl)(Cl)Cl,test_scaffolds
+Cc1ccc(S(=O)(=O)N2CCCC(C(N)=O)C2)c2cccnc12,test_scaffolds
+CCc1c(C)nn(C)c1NC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1,test_scaffolds
+COc1cc(OC)c(NC(=O)c2c(C)noc2C)cc1Cl,test_scaffolds
+O=C(Nc1ccn(C2OC(CO)CC2O)c(=O)n1)c1ccccc1,test_scaffolds
+Cn1ncc2c(NC34CC5CC(CC(C5)C3)C4)ncnc21,test_scaffolds
+COCCNC(=O)N1CCN(Cc2nc3cc(C)ccc3o2)CC1,test_scaffolds
+Cc1cc(F)ccc1CCNC(=O)NCCc1cccc(O)c1,test_scaffolds
+COc1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
+Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)[nH]n1,test_scaffolds
+O=C(Nc1cccc(Oc2cnccn2)c1)C1CCC1,test_scaffolds
+COc1cc2c(c(OC)c1)C(=O)CC(CC(C)OC)C2,test_scaffolds
+O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1,test_scaffolds
+CCCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
+CC(C)c1cc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)on1,test_scaffolds
+Cn1cc(CN2CC(NS(C)(=O)=O)C3OCCCC32)cn1,test_scaffolds
+CC(C)c1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
+COc1ccc(CCC(=O)N2CCCCC2c2nccs2)cc1F,test_scaffolds
+NC(=O)c1ccc(CNC(=O)c2cccnc2OCC(F)F)o1,test_scaffolds
+COCC(NC(=O)c1cccc2ncccc12)C(N)=O,test_scaffolds
+COC(=O)c1ccccc1NC(=O)CCc1c(C)[nH]c(=O)n(C)c1=O,test_scaffolds
+COc1cccc(CNC(=O)C2(N3CCC3=O)CCCCC2)c1OC,test_scaffolds
+COc1ccc(C(=O)N2c3ccccc3C(C(N)=O)CC2C)cc1,test_scaffolds
+c1csc(CC2NCCc3ccc4c(c32)OCO4)c1,test_scaffolds
+O=S(=O)(CCOc1ccccc1)NCc1ccccn1,test_scaffolds
+CC(O)(CNC(=O)COCC1CCCO1)c1ccc(F)cc1,test_scaffolds
+CCOC(C)C(=O)Nc1nc2c(cc1C#N)CCCC2,test_scaffolds
+O=C(NCCc1cccs1)c1ccc(F)cc1F,test_scaffolds
+CC(C)(C)NC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
+Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2)cc1C,test_scaffolds
+CC(C)Oc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
+Cc1cnc(N)nc1NC1CC2C(=O)N(C)CC(=O)N2C1,test_scaffolds
+O=C(Cc1ccc[nH]1)NCCCc1nnc2ccccn12,test_scaffolds
+Cc1cc(C(C)(O)CNCc2ccncc2)ccc1F,test_scaffolds
+Cc1ccc(Nc2nc(NCCO)nc3n[nH]nc23)cc1,test_scaffolds
+Cc1nn(C)c(C)c1C1COCCN1C(=O)CCc1ccccc1,test_scaffolds
+CC1CC1c1ccc(CN(C(=O)Nc2ccnn2C(C)C)C2CC2)o1,test_scaffolds
+CC(C)NS(=O)(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
+O=C(NCC1CCCO1)c1cc2c(s1)-c1ccsc1CC2,test_scaffolds
+Cc1ccc(C(=O)NCCc2ncc(C)s2)c(=O)[nH]1,test_scaffolds
+Cc1cccc(N2CCN(C(=O)c3cc(C)n(C4CC4)c3C)CC2)c1,test_scaffolds
+CC(NC(=O)CC1CCCCC1)c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
+O=S(=O)(c1ccc(-c2ccno2)s1)N1CCOCC1,test_scaffolds
+O=c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1,test_scaffolds
+CC(C)Oc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
+Fc1ccc(NC2CCCN(Cc3cnc[nH]3)C2)cc1,test_scaffolds
+N#CC(C(=O)Cc1c(F)cccc1F)c1ccc(F)cn1,test_scaffolds
+CS(=O)(=O)NCCNC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
+O=C(CCN1CCOC1=O)NC1CCCNC1=O,test_scaffolds
+CCOc1cc(C)c(C2(CCCO)OCCO2)cc1C,test_scaffolds
+Cc1ccoc1C(=O)N1CC(N2CCCC2=O)C2OCCCC21,test_scaffolds
+CN(C)C(=O)Cn1cc(NC(=O)Nc2ccccc2C(C)(C)C)cn1,test_scaffolds
+CN(C)C(=O)NCC(=O)NC1CCC2CCCC21,test_scaffolds
+COc1cccc(Cl)c1CC(=O)NC(c1nccc(C)n1)C1CC1,test_scaffolds
+CCOc1cc(C#N)ccc1OCc1noc(CC)n1,test_scaffolds
+COCc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
+CC1CCCC(NC(=O)c2ccc(=O)n(C)c2)C1C,test_scaffolds
+CC1(C)CNC(=O)c2nc(-c3cc4ccccc4[nH]3)[nH]c2C1,test_scaffolds
+Cc1csc(CNC(=O)C(c2ccccc2)N(C)C)n1,test_scaffolds
+COc1ccc(OC(C)C(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
+CCCn1nc(-c2ccc3c(c2)OCO3)cc(C(C)=O)c1=O,test_scaffolds
+O=C(NCC1OCC(NC2COC2)C1O)c1ccc(F)cc1,test_scaffolds
+COc1ccccc1-c1nc(C(=O)NC(C)c2nncn2C)cs1,test_scaffolds
+COc1ccc(C(O)CNC(=O)NCc2nnc3n2CCC3)cc1,test_scaffolds
+COc1cc(OC)cc(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
+COC(=O)c1ccc(OC)c2nc(C)cc(OC)c12,test_scaffolds
+O=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2ccoc2)c1,test_scaffolds
+CN(C(=O)c1noc2c1CCCC2)c1ccc(F)cc1,test_scaffolds
+COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)c(OC)c1,test_scaffolds
+CS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
+CCOc1ccc(SCc2nnc(C3CCC3)o2)cc1,test_scaffolds
+CCC(C)C(=O)N1CCCC(C(=O)N(C)Cc2cccc(O)c2)C1,test_scaffolds
+CN(CCC(F)(F)F)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
+CCn1cc(C(C)=O)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
+CC(=O)Nc1c(C)ccc(NC(=O)NC(C)c2c(C)noc2C)c1C,test_scaffolds
+CCN(CC)C(=O)Sc1nc2ccccc2o1,test_scaffolds
+CCCOc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
+CC1CN(Cc2cccc(C(N)=O)c2)c2cc(Cl)ccc2O1,test_scaffolds
+COC(=O)N1CCC23C=CC(O)CC2Oc2c(OC)ccc(c23)C1,test_scaffolds
+CC(CN1CCOCC1)N(Cc1ccccc1)C(=O)c1ccon1,test_scaffolds
+O=C(NCCN1CCOCC1)C1CC2CCC1C2,test_scaffolds
+Cn1c(=O)[nH]c2cc(C(=O)NCc3cn(-c4ccccc4)nn3)ccc21,test_scaffolds
+Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C)n1C1CC1,test_scaffolds
+NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
+CCCc1nnsc1C(=O)N1CCc2ncncc2C1,test_scaffolds
+Cc1ccc(C)c(C2CCCN2C(=O)c2nccnc2N)c1,test_scaffolds
+Cc1ccc2c(c1)CNCC2C(=O)Nc1c(C)cccc1C,test_scaffolds
+C=C(C)CN(CC)C(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
+O=C(NCc1nccc2ccccc12)C(O)c1ccccc1,test_scaffolds
+O=C(OCc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
+COc1cc(C#N)ccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
+O=C(Nc1cc(F)cc(F)c1)N1CCCCCC1,test_scaffolds
+NS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
+CCOc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1,test_scaffolds
+Cc1cc(C(=O)NCC(O)c2cn(C)c3ccccc23)no1,test_scaffolds
+NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
+CC(C)CCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+Cc1ncccc1CNc1ccc(F)c(N2CCCS2(=O)=O)c1,test_scaffolds
+Cc1noc(CCC(=O)NCc2ccccc2CN2CCOCC2)n1,test_scaffolds
+N#CCc1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
+CCc1n[nH]c(SCC(=O)c2cc(C)ccc2OC)n1,test_scaffolds
+C=CCn1c(SCc2n[nH]c(=O)[nH]2)nc2sccc2c1=O,test_scaffolds
+CC(C)CCN(C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
+CCc1noc(-c2ccc(NC(=O)N(C)Cc3noc(C)n3)cc2)n1,test_scaffolds
+Cc1cc(C)n2nc(C(=O)OC(C)c3ccccc3Cl)nc2n1,test_scaffolds
+COc1cccc(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
+COc1ccc(NC(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cn1,test_scaffolds
+O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
+Brc1ccsc1CN1CCN(c2ncccn2)CC1,test_scaffolds
+CNC(=O)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
+O=C(NC1CCCc2[nH]c(=O)ccc21)c1c[nH]c2ncccc12,test_scaffolds
+CC(C)(C)NC(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
+O=C(CNC(=O)c1ccc(F)cc1)NCCc1c[nH]c2ccccc12,test_scaffolds
+COc1ccc(CC(=O)NC2(C#N)CCCC2)cc1OC,test_scaffolds
+COc1ccc(OC)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
+O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCOCC1,test_scaffolds
+Cc1cnccc1NC(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
+O=C(CNc1ccc(F)cc1OCCO)NC1CCCCCC1,test_scaffolds
+O=c1oc2ccc(Br)cc2c(=O)n1Cc1ccccc1,test_scaffolds
+Cc1ncnc2c1CCN(Cc1ccc3c(c1)OCO3)CC2,test_scaffolds
+Cc1ccc(-c2cc(C(=O)Nc3cnn(CC4CC4)c3)no2)cc1,test_scaffolds
+O=S(=O)(NCC1(c2ccc(F)cc2F)CC1)c1ccccn1,test_scaffolds
+CC(C)Cc1noc(C(C)NC(=O)c2cccc3nccnc23)n1,test_scaffolds
+COc1ccc(OC)c(CNc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
+CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1,test_scaffolds
+CCOc1ccc(CCC2CCN(C(=O)CNC(=O)NC)CC2)cc1,test_scaffolds
+NC(=O)Cc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
+COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OC,test_scaffolds
+Cn1cccc1C(=O)N1CCC2(CC1)CC(c1ccccc1)CO2,test_scaffolds
+Cc1cc(C)c(C(=O)N2CCCC(C(=O)NC3CCCCC3)C2)[nH]1,test_scaffolds
+Cc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
+C=CCCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
+NC(=O)C1Cc2ccccc2CN1Cc1ccc(F)cc1F,test_scaffolds
+c1ccc(OC2COC3(CCN(c4cccnc4)CC3)C2)cc1,test_scaffolds
+N#Cc1cnc2cc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
+Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
+CCc1cn(-c2cccc(Br)c2)c(=O)[nH]1,test_scaffolds
+C=C(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+Cn1c(=O)oc2cc(NC(=O)c3ccccc3Cl)ccc21,test_scaffolds
+Cc1nc(C(=O)OCCN2CC(C)OC(C)C2)c2n1CCCC2,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1Cc1ccccc1,test_scaffolds
+Cc1ccccc1CNCCc1nc(C(C)C)no1,test_scaffolds
+N#Cc1ccccc1CN1C(=O)CCc2ccccc21,test_scaffolds
+O=C(c1cc2ncsc2[nH]1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
+O=C(Cn1cnc2ccccc21)NC(c1ccccc1)C1CC1,test_scaffolds
+CC(=O)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
+O=C(CC1CCc2ccccc21)NCCc1cnccn1,test_scaffolds
+CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3)cn2C)CC1,test_scaffolds
+CCOc1ncccc1C(=O)Nc1nn2cnnc2s1,test_scaffolds
+O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+Cc1[nH]nc(C(N)=O)c1NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+CC(Oc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
+Cc1cc(=O)[nH]c(N2CCC(NC(=O)C(C)C)CC2)n1,test_scaffolds
+Nc1n[nH]cc1S(=O)(=O)NCCc1ccsc1,test_scaffolds
+CCCOCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
+CCC(C)C(NC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC,test_scaffolds
+Cc1nn(C(=O)c2ccccc2)c2c1C1C(C2)C1(C)C,test_scaffolds
+COCCCn1ccc(NC2Cc3ccccc3C2)n1,test_scaffolds
+CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)N(C)CCN1CCOCC1,test_scaffolds
+CCCC1CCC(NC(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
+CCOc1ccc(Cl)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
+Cc1nc(C(=O)NC2CCOCC2)nn1-c1ccc(F)cc1,test_scaffolds
+CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,test_scaffolds
+CC(=O)Nc1ccc2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
+CC(CO)CNC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
+CCCNC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
+O=C(Nc1cccc2cccnc12)c1ccc2nccnc2c1,test_scaffolds
+Cc1ccc(-c2nnc3sc(NC(=O)C4CC4)nn23)cc1F,test_scaffolds
+Cn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
+CC(=O)NCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
+NS(=O)(=O)c1ccc2[nH]c(=NC(=O)c3cccnc3)sc2c1,test_scaffolds
+COc1cc(-c2cccc3ccnn23)ccc1NC(C)=O,test_scaffolds
+Cc1cc2c(nc1C)sc1c(N3CCOCC3)ncnc12,test_scaffolds
+CC1CC1C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(C#N)c2)c1,test_scaffolds
+Nc1ccc(C(=O)N2CCCc3ccccc32)c(Cl)c1,test_scaffolds
+O=C(CCOC1CCOCC1)N1CCCc2cccc(Cl)c21,test_scaffolds
+Cc1occc1CN(C)C(=O)c1cc(Cl)ccc1O,test_scaffolds
+O=C1CCc2cc(NC(=O)c3cccnc3SC(F)F)ccc2N1,test_scaffolds
+CCc1c(C(=O)NCc2cccc(N(C)C)c2)cnn1-c1ccccn1,test_scaffolds
+COc1ccc(F)cc1NC(=O)c1cnns1,test_scaffolds
+O=C1CC2C(CCN2C(=O)c2ccccn2)N1CC1CCOCC1,test_scaffolds
+COc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc1,test_scaffolds
+O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1,test_scaffolds
+COc1cc(NC(=O)NCCc2ccccc2F)cc(OC)c1,test_scaffolds
+CCCCNC(=O)N1CCN(C2CC2)C(C#N)C1,test_scaffolds
+CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2,test_scaffolds
+C#CCN1CCN(C2CCCN(c3ccccc3Cl)C2=O)CC1,test_scaffolds
+CC1(CO)CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
+Cc1ccc(-c2noc(-c3ccc(C#CC(C)(C)O)o3)n2)nn1,test_scaffolds
+O=C(c1cncn1-c1ccc(F)cc1)N1CCCCC1,test_scaffolds
+Cc1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)cc1,test_scaffolds
+Cc1ccc2ncc(C(=O)OCc3nnnn3-c3ccccc3)n2c1,test_scaffolds
+CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1,test_scaffolds
+Cc1nn2cc(C(=O)NCC(=O)N3CCCC3)nc2s1,test_scaffolds
+CC(C)CNC(=O)c1nc(-c2ccc(Cn3ccnc3)cc2)no1,test_scaffolds
+C=CCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
+Cc1cccc(NC(=O)c2cnn3c(=O)c(C)c(C)[nH]c23)c1,test_scaffolds
+CC(Nc1ncnc(N2CCCCC2)c1N)c1ccccc1,test_scaffolds
+Cc1cc(C)cc(-c2nnc(SCc3nnc(C)o3)o2)c1,test_scaffolds
+COCCC1CCN(C(=O)COc2ccc(F)c(F)c2)CC1,test_scaffolds
+CC(C)Cn1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
+Cc1ccc(NC(=O)NC2CCCN(c3ccccc3F)C2=O)s1,test_scaffolds
+NC(=O)NC(CC(=O)NCCc1ccccn1)c1ccccc1Cl,test_scaffolds
+CCCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
+O=C(NCc1cccs1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
+Fc1ccc(CN2CCOC(COc3ccccc3)C2)cc1,test_scaffolds
+Cc1ccc(C2COCCN2Cc2cn(-c3ccccc3)nc2C)o1,test_scaffolds
+Cc1cc(C)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c(O)c1,test_scaffolds
+O=S(=O)(c1ccccc1Cl)N1CCN(c2nccs2)CC1,test_scaffolds
+O=C(NCCc1ccccc1)C1COC(=O)N1Cc1ccccc1,test_scaffolds
+COCCNC(=O)c1cc(Cn2cnc3ccccc32)on1,test_scaffolds
+Cc1nn(C)c(C)c1CC(=O)NC(C)c1nc(C(C)(C)C)cs1,test_scaffolds
+CC(OC(=O)C1CCN(C(N)=O)CC1)C(=O)NC(C)c1ccccc1,test_scaffolds
+Fc1cc(Br)ccc1NCc1ccco1,test_scaffolds
+NC(=O)C(NC(=O)NCCc1cn2ccccc2n1)c1ccccc1,test_scaffolds
+Cc1nc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC(O)C2)no1,test_scaffolds
+C=CCN(CC1CCCCC1)S(=O)(=O)c1cnn(CC)c1,test_scaffolds
+CC1CCCN(C(=O)CSc2ccc3c(c2)OCCCO3)C1,test_scaffolds
+C=CCn1nnnc1SC(C(=O)N1CCOCC1)C(C)C,test_scaffolds
+CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1C,test_scaffolds
+COc1cc(C#N)ccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
+O=C(CC1CC1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test_scaffolds
+CCCCNC(=O)N1CCCCC1c1nc[nH]n1,test_scaffolds
+Cc1occc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
+O=C(Cc1ccc2c(c1)CCCC2)NCCCn1cccn1,test_scaffolds
+COc1ccc(F)cc1C(O)CCC(=O)Nc1ccccc1,test_scaffolds
+CCN(C(=O)c1ccncc1F)C1CCCCC1C,test_scaffolds
+COCc1ccccc1NC(=O)NCCc1ccccc1F,test_scaffolds
+COc1cccc(N2CCN(S(=O)(=O)C3CC3)CC2)c1,test_scaffolds
+FC(F)(F)CN(Cc1cccs1)CC1CCCO1,test_scaffolds
+CC(NC(=O)Cc1ccc2c(c1)CCC2)c1ccc2c(c1)CC(=O)N2,test_scaffolds
+Cc1c(C(=O)OCCc2cccnc2)cnn1-c1ccc(F)cc1,test_scaffolds
+CC(CNC(=O)c1cccc(C#N)c1)c1cccs1,test_scaffolds
+O=C(c1cc(S(=O)(=O)NC2CCCC2)cs1)N1CCCC1,test_scaffolds
+Cc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1CCCO1,test_scaffolds
+O=C(NCC1(c2ccccc2Cl)CCOCC1)C1CC=CC1,test_scaffolds
+CC(C)=CC1C(C(=O)N(C)Cc2cccc(C(N)=O)c2)C1(C)C,test_scaffolds
+CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+CCn1cc(NC(=O)c2cnc3ccc(C)cn23)ccc1=O,test_scaffolds
+COC(=O)c1cc(F)ccc1OCc1nccn1C,test_scaffolds
+COc1cc(Br)c(NC(=O)NC2CC2)cc1OC,test_scaffolds
+O=C1CCc2ccc(C(=O)Nc3ccc(F)cc3)nc2N1,test_scaffolds
+O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(O)cc1,test_scaffolds
+O=C1CCCc2cc(NC(=O)c3cccc(-c4ncn[nH]4)c3)ccc2N1,test_scaffolds
+Cc1cccc(CNC(=O)Cc2ccccc2N)c1,test_scaffolds
+COc1ccc(NC(=O)N(C)Cc2ccsc2)cn1,test_scaffolds
+CCc1nnsc1C(=O)NCC(C)N1CCc2ccccc21,test_scaffolds
+CCc1ncncc1C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
+Cc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1F,test_scaffolds
+Cc1nc(CN(Cc2c(C)nc3ccc(Cl)cn23)C(C)C)no1,test_scaffolds
+CC1C(=O)N(CC2CC2)c2ncccc2N1C(=O)NC1CC1,test_scaffolds
+Cc1cc(-c2ncnn2-c2ccc3c(c2)OCCO3)nc(C)n1,test_scaffolds
+CC(=O)c1nc2ccccc2n1C(=O)C(C)N1CCCCC1,test_scaffolds
+O=C(Nc1nc2ccc(F)cn2n1)C1CCCN1C(=O)C1CC1,test_scaffolds
+Cc1cc(CN2CCN(c3ccc(Cl)cn3)CC2)no1,test_scaffolds
+CCCCn1ncc2c1NC(=O)CC2c1c[nH]nc1C1CCCCC1,test_scaffolds
+Cc1cc(Oc2ccccc2)nc(C2CCCN(C(=O)C3CC3)C2)n1,test_scaffolds
+Cc1ccc(NC(=O)NC(C)C(O)c2ccc(O)cc2)cc1Cl,test_scaffolds
+O=C(Nc1ccc2[nH]c(=O)oc2c1)c1ccccc1Cl,test_scaffolds
+c1cc(C2CCCN2Cc2ccncc2)nc(-n2ccnc2)c1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
+CCc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
+Cc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)n1C,test_scaffolds
+CCn1c2ccccc2c2cc(NC(=O)Cn3cnc(C#N)n3)ccc21,test_scaffolds
+Cn1nc2n(c1=O)CCN(CC(=O)NC1CCCCNC1=O)C2,test_scaffolds
+Cc1ccc(Br)c(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
+Nc1ccc2ccnc(Nc3ccc4c(c3)OCCO4)c2c1,test_scaffolds
+N#Cc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CO3)c(Cl)c1,test_scaffolds
+CCc1noc(C)c1NC(=O)N1CCCCC1c1cn[nH]c1,test_scaffolds
+CCc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
+Cc1ccc(CC(C)NC(=O)c2cncc(Br)c2)s1,test_scaffolds
+O=C1c2ccccc2S(=O)(=O)N1CCCOc1ccc(F)cc1,test_scaffolds
+Cc1noc(C)c1S(=O)(=O)N1CCCCC1C,test_scaffolds
+CC(C)C1OCCC1CNC(=O)NCc1ncn(C)n1,test_scaffolds
+COc1ccc(S(=O)(=O)N2CCCC2C#N)cc1C,test_scaffolds
+O=S(=O)(NCCNc1cnccn1)c1ccccc1F,test_scaffolds
+COc1c(C)cc(Cl)cc1-c1csc(C(C)=O)n1,test_scaffolds
+CCn1nc(C(F)(F)F)cc1CNc1cccc(OC)c1,test_scaffolds
+COC1CCCC(C(=O)NC2CC3C(=O)NCC(=O)N3C2)C1,test_scaffolds
+COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
+CC(C)c1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
+CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1,test_scaffolds
+CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,test_scaffolds
+O=C(NCc1cc(-c2ccccc2)no1)c1cc(-c2cccnc2)on1,test_scaffolds
+CC(C)Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
+NC(=O)C1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCCC1,test_scaffolds
+O=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2o1,test_scaffolds
+Cc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
+Cc1nc(-c2ccc(NC(=O)CC3C=CCC3)cc2)cs1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NC(C)c1ccccc1)O2,test_scaffolds
+CCn1nc(C)cc1C(=O)N1CCC(N(C)S(=O)(=O)CC)CC1,test_scaffolds
+O=C(NCc1ccccc1)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
+N#CCCN(CC1=Cc2ccccc2OC1)CC1CC1,test_scaffolds
+CCN(Cc1cccc(C)c1)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
+CCCCn1nnnc1CN(C)C1CCCN(c2ccc(C)nn2)C1,test_scaffolds
+CC(C)(C)CNC(=O)c1nc2ccccc2cc1C#N,test_scaffolds
+O=C(NCC1CCOCC1)c1cccc2c1OCCO2,test_scaffolds
+COc1cccc(C(N)c2nc(COc3ccc(F)cc3)n[nH]2)c1,test_scaffolds
+CCc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
+CCS(=O)c1ccccc1C(=O)NC(C)Cn1cccn1,test_scaffolds
+O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
+O=C(Nc1ccc2[nH]ccc2c1)c1cn2cc(Cl)ccc2n1,test_scaffolds
+CCC(C)N1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
+O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)cs1,test_scaffolds
+COC(=O)c1ccc(NCCCc2nc3ccccc3n2C)nn1,test_scaffolds
+O=C(c1ccc(-n2cnnc2)cc1)N1CCc2ccccc21,test_scaffolds
+CCC(C)Oc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
+CCCNC(=O)c1cccn2c(=O)c(NC(=O)CC(C)C)cnc12,test_scaffolds
+COc1ccnc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1,test_scaffolds
+COc1cc(Br)cc(C)c1NC(=O)Nc1cn[nH]c1,test_scaffolds
+CCOc1ccccc1CNC(=O)NCc1cccc(C)c1,test_scaffolds
+CCNC(=O)CNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
+COc1cc2c(cc1-c1c(C#N)c(N)nc3c1CCCC3)OCCO2,test_scaffolds
+Cc1cc(C(=O)Nc2cccc(N3CCCC3)c2)on1,test_scaffolds
+CCC(=O)N1CCCC(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
+C=CCNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
+CCCCn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
+CCn1c(CNc2c(C)n[nH]c2C)nc2ccccc21,test_scaffolds
+CCCc1cc(C(=O)NCc2cccc(-n3cccn3)c2)n(C)n1,test_scaffolds
+Cc1cccc(OC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
+O=C1CCN(CCC(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
+CCCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
+COCCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)cc1O,test_scaffolds
+CC1CN(Cc2ccnc(-c3ccncc3)n2)CC(C)O1,test_scaffolds
+Cc1ccccc1CS(=O)(=O)c1ccc2c(c1)CCCN2,test_scaffolds
+Cc1cc(OC2CCN(C(=O)OC(C)(C)C)C2)ncn1,test_scaffolds
+CCn1nc(C)c(-c2cc(C(=O)NCCc3nccs3)n[nH]2)c1C,test_scaffolds
+O=C(NCc1ccccc1OCC1CC1)C1CCCN1C(=O)C1CC1,test_scaffolds
+O=C(Cn1cnc2ccccc2c1=O)N(Cc1cccnc1)C1CC1,test_scaffolds
+COC(=O)c1ccc(C(=O)N2CCCC2c2ccc(O)cc2)cc1,test_scaffolds
+Cc1cc(C)nc(SCC(=O)N2CCC(C)CC2)n1,test_scaffolds
+Cc1ccc(C(C)NC(=O)NCC2CC2C)s1,test_scaffolds
+COCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
+Cc1noc2nc(-c3ccccc3)cc(C(=O)NCc3ncn(C)n3)c12,test_scaffolds
+Cc1nc(CNC(=O)CCc2nc(C3CCCC3)no2)c(C)s1,test_scaffolds
+CCc1cc(C(=O)N2CCCCC2CCc2cccs2)cc(=O)[nH]1,test_scaffolds
+CNC(=O)C1CCCN1C(=O)Nc1ccnn1C(C)C,test_scaffolds
+Cn1cccc1-c1cc(C(=O)NCC(CO)Cc2ccsc2)[nH]n1,test_scaffolds
+O=C(NCc1nc(-c2cccs2)n[nH]1)Nc1cccnc1,test_scaffolds
+N#Cc1cccc(Cn2cc(CO)c3ccccc32)c1,test_scaffolds
+Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
+CC(C)(C)N(Cc1ccccc1)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
+Cc1cc(N2CCOCC2)nc(SCCC#N)n1,test_scaffolds
+Cn1ccnc1SCc1cc(-c2ccccc2)no1,test_scaffolds
+Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)c1cccs1,test_scaffolds
+COc1ccc(C(=O)NCc2cn(-c3ccccc3)nn2)nn1,test_scaffolds
+CC1CN(c2ccccc2CN2CCC3(C2)OCCO3)CC(C)O1,test_scaffolds
+CCn1ccc(C(=O)N(C)Cc2cccnc2OC)n1,test_scaffolds
+CN(C)C(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
+CCC(C)Oc1ccccc1-c1cnnc(N)c1C(=O)NC,test_scaffolds
+CSc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
+COC(=O)c1cccc(CCNc2ncnc3oncc23)c1,test_scaffolds
+CC(OCC1CC1)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
+CCC(C)Nc1nc(-c2nnc3sccn23)cs1,test_scaffolds
+COC(=O)CCc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
+COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
+COc1ccccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
+COC(=O)c1cc(CSc2nc3nc(C)c(C)c(C)n3n2)oc1C,test_scaffolds
+COc1ccc(CNS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1,test_scaffolds
+O=C(CSc1ccncc1)NCc1csc(-c2ccccc2)n1,test_scaffolds
+CC(C)OCCC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
+CC(C)n1nccc1NC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
+COC(=O)C1CCCN1c1ccc2ncccc2c1,test_scaffolds
+c1coc(CNC2(Cc3cc(CN4CCOCC4)on3)COC2)c1,test_scaffolds
+CCNC(=O)c1cnn(-c2cc(-c3nc(C4CC4)no3)ccn2)c1C,test_scaffolds
+Cc1nc(-c2ccc(N3CCC(C)CC3)c(N)c2)cs1,test_scaffolds
+COc1ccc(-c2cc(N(C)CC(=O)Nc3cc(C)on3)n[nH]2)cc1,test_scaffolds
+CCOC(=O)c1cccnc1NCC(C)(C)N1CC(C)OC(C)C1,test_scaffolds
+CCOC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,test_scaffolds
+Cc1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
+CN(C)c1ccc(NC(=O)C2(c3ccccc3)CCC2)cn1,test_scaffolds
+O=C(c1ccc2[nH]ccc2c1)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
+CCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
+Cc1ccccc1C(=O)NCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
+CC(C)CNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
+CS(=O)(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
+Cc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2C)c(C)o1,test_scaffolds
+COc1ccc(F)cc1-c1csc(C(C)=O)n1,test_scaffolds
+Cc1ccc(C(C)NC(=O)Nc2cn[nH]c2)s1,test_scaffolds
+CCN(CC)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
+Nc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
+Cc1snc2sc(C(=O)NCC3CC3)cc12,test_scaffolds
+O=C(C1CCOC1)N1CCCC(c2nccs2)C1,test_scaffolds
+Cc1ccc(CNC(=O)c2ccnc(-n3cncn3)c2)cc1F,test_scaffolds
+Cc1ccn(C)c(=O)c1NC(=O)c1cnc(OCC2CC2)c(Cl)c1,test_scaffolds
+O=C(NCCC(=O)N1CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
+CCC(C)NC(=O)COc1cc(C)nc2ccc(OC)cc12,test_scaffolds
+COCc1cc(NC(=O)c2scnc2C2CC2)ncn1,test_scaffolds
+Cc1cc(CN2CCN(C(=O)NCCCCC(C)C)CC2)on1,test_scaffolds
+N#CCn1c(CCc2ccccc2)nc2cc3c(cc21)OCO3,test_scaffolds
+c1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1,test_scaffolds
+OCCc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
+Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OC2CCOC2=O)c1C,test_scaffolds
+CS(=O)(=O)NCCSc1nnnn1C1CCCC1,test_scaffolds
+CCOC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
+COC(=O)Cc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
+Cc1cc(C)c(CCN2C(=O)C(C)CS2(=O)=O)c(C)c1,test_scaffolds
+CC1(C(=O)Nc2ccc(C#N)cc2)Oc2ccccc2NC1=O,test_scaffolds
+CC1CCCCC1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,test_scaffolds
+COCCn1ncc2ccc(NC(=O)NCc3cccc(O)c3)cc21,test_scaffolds
+OCCC1CN(c2ncnc3[nH]cnc23)CCN1Cc1ccsc1,test_scaffolds
+O=C(NCCn1nc(-c2ccncc2)c2c1CCCC2)c1ccco1,test_scaffolds
+O=C(Cc1c(F)cccc1F)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
+Cc1cccc(NC(=O)CCc2cn3cccnc3n2)c1,test_scaffolds
+CC(C)c1ccc(C(=O)N2CCCCCC2c2ccco2)c(=O)[nH]1,test_scaffolds
+CN(CCc1nccs1)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
+CCCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N,test_scaffolds
+O=C(Nc1ccc(-c2cnco2)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
+O=S(=O)(Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)CCO2,test_scaffolds
+Cc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
+Nc1cc(Cl)cc(OC(=O)c2ccccc2)c1O,test_scaffolds
+CCOc1cc(-c2cc(C)nc(N)c2C#N)ccc1O,test_scaffolds
+COCc1ccc(C(=O)NCCSc2ccccn2)s1,test_scaffolds
+O=C(Nc1cccc(F)c1)c1nccn1Cc1ccccc1,test_scaffolds
+Cc1ccc(N2CCC3OC(COCc4ccccn4)CCC32)nn1,test_scaffolds
+CCOCC1CCCN(C(=O)c2cc(C(C)C)nn2CC)C1,test_scaffolds
+Cc1cccc2cc3c(nc12)OCCN(C(=O)c1ccc(F)cc1)C3,test_scaffolds
+COc1cc(F)c2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
+N#CCCN(CCN1CCOCC1)C(=O)c1cccc2[nH]ccc12,test_scaffolds
+Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2C)s1,test_scaffolds
+N#Cc1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)nc1,test_scaffolds
+CCOc1ccc(F)c(C(=O)Nc2nnc(C(C)C)s2)c1F,test_scaffolds
+COc1cc(OC)nc(NC(=O)CSc2nc(C)n[nH]2)n1,test_scaffolds
+Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1C,test_scaffolds
+COC(C)(C)c1noc(-c2cnn(Cc3ccccc3Cl)c2)n1,test_scaffolds
+CCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
+CC(C)(CNC(=O)NC(CO)Cc1ccccc1)N1CCOCC1,test_scaffolds
+Nc1ccc(C(=O)NCCC2CCCC2)c(Cl)c1,test_scaffolds
+O=C(Nc1nncs1)c1ccc(COCC(F)(F)F)cc1,test_scaffolds
+Cc1cnc(CNC(=O)NCc2ccccc2OC(C)C)s1,test_scaffolds
+Cc1scc(C(=O)NC(C)c2ccc3c(c2)OCO3)c1C,test_scaffolds
+Cc1cc2nc(CSc3n[nH]c(N)n3)cc(=O)n2o1,test_scaffolds
+COC(=O)c1ccc(CN2CCOc3ccc(OC)cc32)cc1F,test_scaffolds
+CCn1nnnc1NCc1ccc(OCc2ccc(C)cc2)cc1,test_scaffolds
+CCOC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
+CC(C)C(=O)N1CCCC1C(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
+Cc1nc(SCc2cc(C)on2)c2c(C)c(C)sc2n1,test_scaffolds
+Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
+CCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1,test_scaffolds
+Cn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccco1,test_scaffolds
+CC1Oc2c(-c3nc(CC(=O)NC4CCCC4)no3)cccc2C1C,test_scaffolds
+O=C(NCCOc1cccnc1)C1CC1c1ccccc1F,test_scaffolds
+Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)cc1,test_scaffolds
+COc1cccc2c(C)c(C(=O)NC3CCN(C)C3=O)oc12,test_scaffolds
+Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)c(C)c1,test_scaffolds
+O=C(Nc1ccccc1-n1cccc1)c1ccc(F)cc1,test_scaffolds
+CCC(C)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
+C=CCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
+Cc1nc(CN(C)C(=O)c2ccc(S(C)=O)cc2)cs1,test_scaffolds
+CCn1c(NCC(O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
+Cc1ccc(-c2nc(CC(=O)N(C)CCC(F)(F)F)cs2)o1,test_scaffolds
+Cc1cccc(C(C)C)c1NC(=O)CC1OCCc2ccccc21,test_scaffolds
+Cc1cc(C(C)NC(=O)CCSc2ccccn2)c(C)o1,test_scaffolds
+CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
+O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCCCC1,test_scaffolds
+COc1ccc(CC(=O)NCC(C(C)C)N2CCOCC2)cc1,test_scaffolds
+COc1ccc(C2=CCN(C(=O)c3ccsc3)CC2)cc1,test_scaffolds
+Cc1ccsc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
+N#Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCCCC2)cc1,test_scaffolds
+CC1COCCN1CC(=O)Nc1c(F)cc(F)cc1Br,test_scaffolds
+CCn1c(CN2CCOCC2)nc2cc(OC)c(OC)cc2c1=O,test_scaffolds
+Cc1ccc(C(O)CNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
+Cc1ccn2c(=NC(=O)c3coc4ccccc34)[nH]nc2c1,test_scaffolds
+OCCn1ncc2c(NCC3CCOC3)ncnc21,test_scaffolds
+Cc1nc2nc(N)nn2c(C)c1Cc1ccc(Cl)cc1,test_scaffolds
+O=C(NCc1ccccc1F)NCc1ccccc1OC(F)F,test_scaffolds
+COc1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
+c1ccc2c(c1)cnn2CCCNc1cnccn1,test_scaffolds
+CNC(=O)C(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
+Cc1nc(-n2nncc2-c2ccc(N)cc2)sc1C,test_scaffolds
+CCCCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
+CC(=O)Nc1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
+COc1cccc2c1OCC(=O)N(C(C)c1ccccc1)C2,test_scaffolds
+CCOC(=O)CCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
+Cc1ccc(C(=O)NC2CC3CC2C2CCCC32)c(=O)[nH]1,test_scaffolds
+COc1cc(-n2c(CO)nc3ccccc32)ccc1NC(C)=O,test_scaffolds
+CCc1cc(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)on1,test_scaffolds
+Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,test_scaffolds
+CCCCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
+CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
+N#Cc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1,test_scaffolds
+N#Cc1cccnc1NCc1ccccc1N1CCCC1,test_scaffolds
+CCn1nc(C(=O)Nc2ccon2)c(=O)c2cc(Cl)ccc21,test_scaffolds
+O=C(CN1CCc2cc(Br)ccc21)Nc1nncs1,test_scaffolds
+O=C1NCCN(C(=O)c2ccc(O)cc2)C1Cc1ccccc1,test_scaffolds
+O=C(NCC1CN2CCCCC2CO1)NC1CCCC2OCCC12,test_scaffolds
+CN(C(=O)Cn1nc(-c2ccncc2)oc1=O)C1CCCCC1,test_scaffolds
+Cc1n[nH]c2nc(C(F)(F)F)c3c(c12)CNCC3,test_scaffolds
+CCC(=O)Nc1cc(C(=O)NCC(C)C)c2ccc(C)nc2c1,test_scaffolds
+c1ccc2nc(CN3CCOC(C4CCCO4)C3)ccc2c1,test_scaffolds
+O=C(c1ccc(CN2CCOCC2)cc1)c1ccccc1F,test_scaffolds
+CCOC(=O)C1C(=O)CC2c3nc4ccccc4cc3CN2C1=O,test_scaffolds
+O=C(OCC1CC1(Cl)Cl)C1CCCN1C(=O)c1ccco1,test_scaffolds
+Cc1ccc(S(C)(=O)=O)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
+CC(C)CN(C(=O)Nc1ccc(C#N)cc1)C1CC1,test_scaffolds
+COc1ccc(CNC(=O)NCCn2nc(C)cc2C)cc1OC,test_scaffolds
+Cc1cc2c(cc1NS(C)(=O)=O)c1c(n2S(C)(=O)=O)CCC1,test_scaffolds
+CC(=O)N1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
+COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1OC,test_scaffolds
+CNC(=O)c1ccc(CNC(C)Cc2ccc(C)s2)cc1,test_scaffolds
+COc1c(C)cc(C)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
+Cc1cc(C)n(CC2CCN(C(=O)c3cccc(F)c3)CC2)n1,test_scaffolds
+CC(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1,test_scaffolds
+CCCC1CN(C(=O)c2sc(C)cc2OC(F)F)CCO1,test_scaffolds
+COC(=O)Nc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
+O=C(CSc1ccccc1)NC(c1ccccc1)c1nccs1,test_scaffolds
+N#Cc1ccc(F)c(CNC(=O)NCc2ccccc2-n2ccnc2)c1,test_scaffolds
+Cc1noc(C)c1CN(C)C(=O)C(C)NC(=O)Nc1ccccc1,test_scaffolds
+COCCNc1ccc(-c2nc(-c3ccc(C)cc3)no2)nn1,test_scaffolds
+COC(=O)CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
+Cc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
+CC(C)N(CC(N)=O)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
+CCc1nc2ccccc2c(C(=O)OCC(=O)NC(C)C)c1C,test_scaffolds
+COCc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
+CCOC(=O)c1c(C)oc2ncnc(NCc3ccccc3OC)c12,test_scaffolds
+CC(C)COC1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
+C=CCNC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
+CN(C)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)c1,test_scaffolds
+COc1cc(OC)cc(C(=O)NC2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
+O=C(NCC1COCCO1)Nc1cccc(-c2nccs2)c1,test_scaffolds
+Cc1csc(CNC(=O)C(C)(C)c2ccc(N)cc2)n1,test_scaffolds
+Cc1nn(CCNc2ccc(Cl)cc2)c(C)c1C,test_scaffolds
+COCc1nnc(NC(=O)c2cnc3sc(C)cn3c2=O)s1,test_scaffolds
+O=C(COc1ccc(Br)cc1Cl)Nn1cnnc1,test_scaffolds
+Cc1nc(CNC(=O)NCc2ccco2)cs1,test_scaffolds
+Cc1cc(C)c(OCCNc2ncccc2C(N)=O)cc1C,test_scaffolds
+Cc1cccc(OCC(=O)N(C)Cc2sccc2C)c1,test_scaffolds
+NC(=O)c1csc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
+CCc1cc(CNC(=O)c2cccc(Cl)c2)[nH]n1,test_scaffolds
+CCCc1cc(=O)oc2c3c(ccc12)OCN(CC1CCCO1)C3,test_scaffolds
+O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCCC2O,test_scaffolds
+O=C(NCc1ccc(Cn2ccnc2)cc1)Nc1ccc2c(c1)COC2,test_scaffolds
+CCNC(=O)c1nc(-c2cccc(-c3csc(C)n3)c2)no1,test_scaffolds
+CCCN(Cc1ccc(C)cc1)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
+Cc1noc(C)c1CCC(=O)NCCc1cccc(F)c1,test_scaffolds
+Cc1csc(C2CN(Cc3nnnn3-c3ccccc3)CCO2)n1,test_scaffolds
+CCc1nc(CSc2ccc(N)cc2Cl)no1,test_scaffolds
+CCC1CN(C(=O)Cc2coc(-c3ccccc3)n2)CCO1,test_scaffolds
+CCn1cc(C(=O)Nc2nnc(Cc3cccc(Cl)c3)s2)cn1,test_scaffolds
+CCOc1ncccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
+O=C(COc1ccccc1)Nc1nc(-c2cccs2)ns1,test_scaffolds
+Cc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1F,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,test_scaffolds
+Cc1cnc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)cn1,test_scaffolds
+c1cn(-c2ccc(CNc3ncnc4ccsc34)cn2)cn1,test_scaffolds
+COCCN(CC(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
+O=C(c1ccsc1)N1CCc2ncnc(C3CCOC3)c2CC1,test_scaffolds
+Cc1nc(CN2CCOC(Cn3cncn3)C2)oc1C,test_scaffolds
+CC(C)c1nnc2n1CCN(C(=O)CCC1CCCC1)C2,test_scaffolds
+CC(C)N(C(=O)CSc1ccc(F)c(F)c1)C1CCC1,test_scaffolds
+COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
+Cc1nn(CC(C)C)c2sc(C(=O)NC(C)C3CCCO3)cc12,test_scaffolds
+Cc1cc(NC(=O)CCOc2ccccc2)ccc1S(N)(=O)=O,test_scaffolds
+Nc1nccnc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
+COC(=O)c1ccc(NC(=O)NC2CC2C)c(OCC(F)(F)F)c1,test_scaffolds
+FC(F)(F)c1cnc2oc(-c3cccs3)nc2c1,test_scaffolds
+CCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
+Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
+Cc1ccc(NC(=O)NC2CCCCC2CO)c(C)c1,test_scaffolds
+CCOc1ccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
+CCCCc1cc(NC(=O)c2[nH]nc(C3CC3)c2Cl)[nH]n1,test_scaffolds
+CC(CNC(=O)NCc1ccncc1)N1CCc2ccccc21,test_scaffolds
+O=C(NCC1CCCO1)Nc1ccccc1OC(F)F,test_scaffolds
+Cc1cc2cc(NC(=O)c3cccs3)ccc2[nH]1,test_scaffolds
+CCc1ocnc1C(=O)NCc1nc(-c2ccccc2Cl)no1,test_scaffolds
+Clc1ccc(COCCNc2nccc(-c3cccnc3)n2)cc1,test_scaffolds
+O=C(Nc1ccccc1)C1CCc2nc(N3CCCC3)ncc2C1,test_scaffolds
+CCOc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
+c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1,test_scaffolds
+Cn1nc(-c2ccccc2)c2c1CC1CN(C(=O)c3ccccc3)CC21,test_scaffolds
+COc1cccc2c1N(Cc1cccnc1)CCC2,test_scaffolds
+CCOc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(C)c1,test_scaffolds
+Cc1nc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2s1,test_scaffolds
+CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)c(C)c1,test_scaffolds
+Cn1c(N)c(N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O,test_scaffolds
+Cc1cccc(OCC(=O)NCCc2nc3ccccc3s2)c1,test_scaffolds
+O=C(Nc1cccc(N2CCCC2=O)c1)c1c[nH]nc1-c1ccccc1,test_scaffolds
+CCCCc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
+O=C(NCc1ccc(-n2cccn2)cc1)c1cnns1,test_scaffolds
+COCCN(Cc1ccco1)C(=O)c1cccc2ncccc12,test_scaffolds
+O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1,test_scaffolds
+Cc1cc(NC(=O)CSc2nc3ccccc3n2C(F)F)no1,test_scaffolds
+O=C(Nc1ccncc1)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
+CC(CNC(=O)NCc1ccc2c(c1)OCO2)N(C)c1ccccc1,test_scaffolds
+COc1ccc2c(c1)OC(=O)CC2c1ccc(OC)c(OC)c1,test_scaffolds
+O=C(NCc1cccnc1)c1ncoc1-c1ccc2c(c1)OCCO2,test_scaffolds
+CC(NS(C)(=O)=O)C(=O)NCc1cccc2cccnc12,test_scaffolds
+Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(-c3ccco3)nc2n1,test_scaffolds
+COc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
+Cc1cc(CN2CCN(CC(=O)N(C)CC(F)(F)F)CC2)on1,test_scaffolds
+Cc1ccnc2nc(C(=O)OC(c3ccc(F)c(F)c3)C(C)C)nn12,test_scaffolds
+Cc1noc(C)c1Cn1c(-c2ccc3c(c2)CCN3)csc1=O,test_scaffolds
+O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1,test_scaffolds
+CC1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
+CCOc1ccccc1OCCC(=O)Nc1ccccc1C,test_scaffolds
+COc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
+O=C(NC1CCCCC1)NC1CCSc2ccccc21,test_scaffolds
+CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
+COc1cccc2c1OCC(NC(=O)c1ccc(F)c(F)c1)C2,test_scaffolds
+Cc1ccccc1CN(C)C(=O)CSc1nnnn1C,test_scaffolds
+Cc1nc(C(=O)N2CCOCC2)cc(N2CC(C)OC(C)C2)n1,test_scaffolds
+CCc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
+COc1ccc(F)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
+CCOC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2CC)c1C,test_scaffolds
+CC(=O)c1ccc(NC(=O)C(C)Cc2c(C)noc2C)cc1C,test_scaffolds
+Cc1c(C(=O)N2CCn3ncnc3C2)oc2ccccc12,test_scaffolds
+CCn1nc(C)c2nnn(Cc3ccc(Cl)cc3Cl)c(=O)c21,test_scaffolds
+CCCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
+CC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
+Cn1c(N2CCN(C(=O)c3ccccn3)CC2)cc(=O)n(C)c1=O,test_scaffolds
+O=C(COc1ccc(F)cc1)N1CCN(CCn2cncn2)CC1,test_scaffolds
+O=C(CN1C(=O)CSc2ccccc21)NCC(O)c1ccco1,test_scaffolds
+CCCCOCCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
+Cc1nc(CNC(=O)NC(CO)c2ccccc2)sc1C,test_scaffolds
+CCOC1CCN(C(=O)c2cc(=O)c3ccccc3[nH]2)CC1,test_scaffolds
+COc1ccc(OC)c(C2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)C2)c1,test_scaffolds
+CCCNC(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
+COCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
+CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1,test_scaffolds
+CC(C)N1C(=O)c2ccccc2Oc2cccnc21,test_scaffolds
+CCn1cc(NC(=O)CCn2nc(C)c3ccccc32)cn1,test_scaffolds
+O=C1CCC2C(CCN2c2ncccn2)N1CC1CCOCC1,test_scaffolds
+Cc1ccc2c(C(=O)NCc3ccccc3Cl)nccc2c1N,test_scaffolds
+CS(=O)(=O)c1ccc(OCCOc2cccc(C#N)c2)cc1,test_scaffolds
+Cc1ccc(N2CCC(C(=O)NCc3ccco3)C2=O)c(C)c1,test_scaffolds
+O=S(=O)(c1ccc(Cl)c2cnccc12)N1CCNCC1,test_scaffolds
+C=CCN(CC=C)C(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
+CCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
+Cc1c[nH]c(=NS(=O)(=O)c2c(Cl)cc(N)cc2Cl)s1,test_scaffolds
+N#Cc1cccn(CCc2ccc(Cl)cc2)c1=O,test_scaffolds
+CCNC(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
+CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O,test_scaffolds
+Cc1cc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C)o1,test_scaffolds
+Cc1nc2ccccc2nc1CN1CCn2c(C)nnc2C1,test_scaffolds
+COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+N#Cc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1,test_scaffolds
+COc1ccc(Br)c2c(C)ccnc12,test_scaffolds
+Cn1nc2n(c1=O)CCN(CC(C#N)CCC#N)C2,test_scaffolds
+Nc1ccc2c(c1)CCN2C(=O)CCc1cccnc1,test_scaffolds
+Cc1ccc(C)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
+O=C(c1ccccn1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
+CCC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
+COCc1ncn2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2,test_scaffolds
+CC(OCC(O)CNc1ncnc2ncccc12)c1ccccc1,test_scaffolds
+Cc1ccc(C)c2c(C)c(C(=O)Nc3ccncc3)oc12,test_scaffolds
+N#Cc1cccc(C(=O)N2C3CCC2CN(Cc2cccnc2)C3)c1,test_scaffolds
+CC(Sc1nnnn1C1CCCC1)C(=O)N1CCc2ccccc21,test_scaffolds
+Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1N,test_scaffolds
+COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1,test_scaffolds
+CCn1nc(C)cc1-c1nc(CC(=O)NCc2ccccc2)no1,test_scaffolds
+CC1Oc2ccccc2OC1C(=O)NCC(O)c1ccc(F)c(F)c1,test_scaffolds
+O=C(NCCc1nc(Cc2ccccc2)no1)c1ccc2nccn2c1,test_scaffolds
+Nc1nc(-c2cccs2)ncc1C(=O)Nc1ccncc1,test_scaffolds
+CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,test_scaffolds
+CCCC(C)N1CC2(CCN(C(=O)C3CCOCC3)CC2)OC1=O,test_scaffolds
+O=C(c1cc2ccncc2cn1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
+C#CCN1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
+Cc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1C(=O)N(C)C,test_scaffolds
+N#CCC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
+Cn1ccc(C(=O)N2CCCC(CNS(C)(=O)=O)C2)cc1=O,test_scaffolds
+Cc1n[nH]cc1CNC(=O)CSc1ccc(F)cc1F,test_scaffolds
+O=C(NCCc1nnc2n1CCCCC2)Nc1cccnc1,test_scaffolds
+Cn1cc(CC2CCN(C(=O)c3cc(F)cc(Cl)c3O)C2)cn1,test_scaffolds
+NC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1ccno1,test_scaffolds
+CCn1cc(C(=O)Nc2ccc(CN3CCc4ccccc43)cc2)cn1,test_scaffolds
+Cc1noc(NCc2ccc(O)c(Cl)c2)c1C,test_scaffolds
+Cc1ncc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)s1,test_scaffolds
+COC(=O)CCCC(=O)Oc1ccc2ncccc2c1,test_scaffolds
+O=C(Cn1ncn2c(cc3sccc32)c1=O)NC1CCCCCC1,test_scaffolds
+O=C1NCC(COc2cccnc2)C12CCN(c1ncc(F)cn1)C2,test_scaffolds
+CC(=O)Nc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)ccc1C,test_scaffolds
+Cc1nn(C)c2sc(C(=O)N3CCCC3c3ccccc3)cc12,test_scaffolds
+CC(=O)c1ccc(NC(=O)NC2C3CCOC3C23CCCC3)cc1,test_scaffolds
+Cc1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1C,test_scaffolds
+COc1ccc(Cl)cc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
+COc1ccccc1OC(=O)c1ccc(C)c(NC(C)=O)c1,test_scaffolds
+Cc1oc(-c2cccs2)nc1CSc1n[nH]c(N)n1,test_scaffolds
+C1CCC2(C1)CC(Nc1nc(C3CC3)ns1)CCO2,test_scaffolds
+Cc1nn(CC(=O)NC(Cc2ccccc2)C2CC2)c(C)c1Cl,test_scaffolds
+CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccccc2C)c1,test_scaffolds
+CC1CC(C)CN(C(=O)Nc2cccc(CN3CCOC3=O)c2)C1,test_scaffolds
+Cn1cc(Br)cc1C(=O)N1CCNC(=O)C1,test_scaffolds
+CC(=O)N1CCc2cc(NC(C)c3nc4ccccc4c(=O)[nH]3)ccc21,test_scaffolds
+Cc1cccn2c(CC(=O)N3CCC(C)(O)C(O)C3)cnc12,test_scaffolds
+COc1ccccc1CC(=O)NC(C)c1cc(OC)c(OC)cc1F,test_scaffolds
+O=C(CSc1cccc(C(F)(F)F)c1)NCCN1CCOCC1,test_scaffolds
+CC1CC1C(=O)NCc1ccccc1S(=O)(=O)N(C)C,test_scaffolds
+Cc1nn2c(S(=O)(=O)NCc3cccc(F)c3)c(C)nc2s1,test_scaffolds
+COC(=O)c1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
+O=C(CNc1ccc(F)c(Cl)c1)NCc1ccco1,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2F)c1C,test_scaffolds
+CC(C)N(C(=O)c1ccc(-c2cscn2)cc1)C1CCC1,test_scaffolds
+O=C(NCc1cscn1)c1ccc(Br)cc1,test_scaffolds
+Cc1ncsc1C(=O)Nc1ccc(-c2nnnn2C(C)C)c(F)c1,test_scaffolds
+Cn1cc(CC(=O)NCc2ccccc2)c2ccccc21,test_scaffolds
+CCn1nc(C(=O)N2CCCN(C(C)=O)CC2)c2ccccc2c1=O,test_scaffolds
+CC(C)Cc1nnc(NC(=O)c2ccc(C(=O)N(C)C)cc2)s1,test_scaffolds
+Cc1cc(Br)ccc1NC(=O)NC1CCCCC1O,test_scaffolds
+CNS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
+O=C(Nc1cc(Nc2ccc3nnnn3n2)ccc1F)C1CC1,test_scaffolds
+CCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
+CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
+CS(=O)(=O)c1ccc(NC(=O)Nn2cnc3ccccc32)cc1,test_scaffolds
+NC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
+CC1CN(C(=O)CCCc2nnc(-c3ccccc3)o2)c2ccccc21,test_scaffolds
+COC(=O)C1(NC(=O)Nc2ccc(Cl)c(F)c2)CC1,test_scaffolds
+COc1ccc(F)cc1NC(=O)N1CCCC1C1CCC1,test_scaffolds
+Cc1cc(F)ccc1-n1c(C)nc2cc(N)ccc21,test_scaffolds
+Cc1ccc(CN2CCOC3C(COCc4nccs4)CCC32)o1,test_scaffolds
+Cc1ccncc1NC(=O)N1CCC2(CCCCC2)C1,test_scaffolds
+COc1cccc(OC)c1-c1csc2nnc(C(C)=O)n12,test_scaffolds
+CCn1c(Cc2ccccc2)nnc1S(=O)(=O)C(C)C(N)=O,test_scaffolds
+Cn1nncc1CN1CCC(C(=O)c2c(F)cc(F)cc2F)CC1,test_scaffolds
+C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
+CCCC1CN(C(=O)COc2cccc(N3CCCC3=O)c2)CCO1,test_scaffolds
+Nc1cc(NC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
+CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
+CCn1c(SCC(=O)NCc2ccccc2F)nc2ccccc21,test_scaffolds
+O=C(Nc1cccc2cn[nH]c12)c1cnc(Cc2ccccc2)s1,test_scaffolds
+COc1cccc2c1CCC2NC(=O)N1CCCCC1c1cn[nH]c1,test_scaffolds
+COc1cc(C)ccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
+CCS(=O)(=O)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
+CC(C)C(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
+Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test_scaffolds
+COCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
+COc1cccc(CC(=O)N2CCN(c3ccccc3F)CC2)c1,test_scaffolds
+CCOc1ccccc1Nc1nc2c(C)nn(C)c2c(=O)n1C,test_scaffolds
+O=C(CN1CCN(c2ncccc2Cl)CC1)N1CCCCCC1,test_scaffolds
+COc1ccc2cc(C(=O)Nc3cccc(C(C)=O)c3)c(C)nc2c1,test_scaffolds
+CC(Sc1nc2ccccc2n1-c1ccccc1)C(=O)N(C)C,test_scaffolds
+CCC1CCCN1c1nc2c(s1)C(O)CCC2,test_scaffolds
+N#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
+CCN(Cc1ccccc1C)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
+O=C(OCC1CC1(Cl)Cl)c1cn(-c2ccccc2)nn1,test_scaffolds
+CC(C)CC1COCCN1Cc1cc(C#N)cs1,test_scaffolds
+CS(=O)(=O)c1cccc(OCCSc2ccc(F)c(F)c2)c1,test_scaffolds
+CN(CC1(CO)CCC1)C(=O)C(c1ccccc1F)N(C)C,test_scaffolds
+COc1ccc(Cl)cc1C(=O)NCC(O)c1sccc1C,test_scaffolds
+CCc1cc(C(=O)N2CCC(c3ccc4c(c3)OCO4)C(O)C2)[nH]n1,test_scaffolds
+O=C(OCCNc1cccnn1)c1cn(-c2ccccc2)nn1,test_scaffolds
+COCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1ccc(C(=O)N(CC)CC)cc1,test_scaffolds
+CC(=O)NC1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1,test_scaffolds
+O=C(NCc1cccnc1)N1CCC2C1CCN2c1nncs1,test_scaffolds
+Cc1csc(C2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
+COc1cccc(C(=O)N2CC(N3CCCC3=O)C3OCCCC32)c1,test_scaffolds
+Nc1cc2c(cc1NC1CCOCC1)NC(=O)CC2,test_scaffolds
+Cc1ccc(NC(=O)c2csc(-c3cnccn3)n2)c2cccnc12,test_scaffolds
+Cc1cccc(-n2nnnc2SCC2(O)CCCCC2)c1,test_scaffolds
+CCc1c(C)sc2nc(-c3cnccn3)[nH]c(=O)c12,test_scaffolds
+Cc1ccccc1OC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
+CC(=O)Nc1ccc(-n2ncc3cccnc32)c2cccnc12,test_scaffolds
+COCc1cc(CNC(=O)c2cnn(C(C)C)c2)n[nH]1,test_scaffolds
+Cn1cc(C2CC2C(=O)N2CCCN(c3nccs3)CC2)cn1,test_scaffolds
+Cc1c[nH]cc1C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
+CC(C)C(Sc1nnnn1C(C)C)C(=O)NCc1ccccc1,test_scaffolds
+Cc1ccc(C#CCCO)cc1NC(=O)NC1CC1,test_scaffolds
+CCCc1nnc2sc(NC(=O)COc3ccc(OC)cc3)nn12,test_scaffolds
+Cc1nc(COc2ccc(Cl)cc2C(C)O)no1,test_scaffolds
+CCc1ccc(C(=O)N2CC(C)OC(C)C2)s1,test_scaffolds
+CC(C)NC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
+COc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
+COc1ccccc1Oc1ncnc(NCCN2CCOCC2)c1N,test_scaffolds
+CCCC(=O)Nc1cccc(NC(=O)c2cccc(-n3cnnc3)c2)c1,test_scaffolds
+O=S(=O)(c1ccccc1)n1ccc(-c2ccc3c(c2)CCO3)n1,test_scaffolds
+CCOc1ccc(F)c(C(=O)Nc2nnc(CC)s2)c1F,test_scaffolds
+Nc1occ(-c2cccs2)c1C(=O)c1cscn1,test_scaffolds
+CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
+O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cncnc2)nc1,test_scaffolds
+N#Cc1cccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1,test_scaffolds
+CN(C)C(=O)C1CCN(C(=O)c2cscn2)C1,test_scaffolds
+COCc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
+O=C(c1cc(Cl)c2c(c1)OCO2)N1CCOc2ccccc21,test_scaffolds
+CCc1onc(C)c1NC(=O)c1cccc(OC(F)F)c1,test_scaffolds
+Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccc(Cl)cc1)O2,test_scaffolds
+C=CCOC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
+O=C(NCc1ccccn1)NC1(c2ccccc2)CCC1,test_scaffolds
+CN(CC1CC1)C(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1,test_scaffolds
+CNC(=O)c1cn[nH]c1C1(C)CCCN(C(=O)CN2CCOCC2)C1,test_scaffolds
+N#Cc1cc(Cl)ccc1-n1nnc2ccccc21,test_scaffolds
+CCCc1nnc(N2CCC3(CCOC3)C2)s1,test_scaffolds
+CCOC(=O)c1sc2[nH]c(=O)n(CCO)c(=O)c2c1C,test_scaffolds
+CC(C)Cn1cc(NCc2ccc(C(=O)N(C)C)[nH]2)cn1,test_scaffolds
+CC(NS(=O)(=O)c1ccccc1Cl)C(=O)N1CCCC1,test_scaffolds
+Cc1nn(C)c(C)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+Cc1nc(Cc2noc(CCSc3ccccc3Cl)n2)no1,test_scaffolds
+COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(OC)c1,test_scaffolds
+Cc1nn(C)c(C)c1-c1ccnc(N(C)Cc2noc(C(C)C)n2)n1,test_scaffolds
+CSc1ncccc1C(=O)OCc1ccccc1,test_scaffolds
+COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(F)cc1,test_scaffolds
+Cc1ccc2c(C(=O)NCC3CCCO3)nccc2c1N,test_scaffolds
+Cc1cccc(OCCC(=O)Nc2ccccc2N)c1C,test_scaffolds
+CC(=O)Nc1ccccc1OC(=O)c1ccc(C)cc1,test_scaffolds
+CN(C)C(=O)c1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
+COc1ccc(CNC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
+Cc1csc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n12,test_scaffolds
+CN(C)S(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
+Cc1cc(NC(=O)c2cc3ccccc3oc2=O)no1,test_scaffolds
+CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
+COC(=O)C1CCN(c2ncnc(-n3ccnc3)c2N)CC1,test_scaffolds
+CC(C)c1cc(C(=O)NCCO)c2ccccc2n1,test_scaffolds
+COc1cccc2c1OCC(NC(=O)N(C)Cc1c(C)noc1C)C2,test_scaffolds
+Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1N,test_scaffolds
+Cc1ccc(-c2noc(CNC(=O)C(C)C)n2)nn1,test_scaffolds
+Cc1cc(C)nc(NC(=O)NCC(C)(O)c2ccsc2)c1,test_scaffolds
+Cc1nnc(SCC(=O)Nc2nncs2)s1,test_scaffolds
+Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
+COCCN(Cc1ccoc1)C(=O)Cc1cccs1,test_scaffolds
+O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)no1,test_scaffolds
+CNC(=O)C1CCCN(C(=O)C(C)Oc2ccc(SC)cc2)C1,test_scaffolds
+CCCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
+CCn1nc(C(C)C)cc1C(=O)NCc1ncn(C)n1,test_scaffolds
+O=C1N(CCOc2ccccc2)CC12CN(Cc1ccccc1)C2,test_scaffolds
+COc1ccc(C(O)CNC(=O)c2nccnc2N)cc1,test_scaffolds
+CC1(C)CCCN1S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
+Cc1cc(C)n(CC(=O)Nc2cccc(-c3ncn(C)n3)c2)n1,test_scaffolds
+C#CCN1CCN(C(=O)CNc2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
+CCc1nnc2n1CCN(C(=O)Cn1cnc3ccccc3c1=O)C2,test_scaffolds
+N#Cc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
+Cc1ccccc1C(CC(=O)Nc1cnn(C)c1)NC(N)=O,test_scaffolds
+O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2,test_scaffolds
+CCc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
+CNC(=O)NCC(=O)Nc1ccc2nc(OC)ccc2c1,test_scaffolds
+Cn1nnnc1SCCC(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
+COc1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
+CCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
+Cc1ccc(CCCC(=O)Nc2ccc(CO)cn2)cc1,test_scaffolds
+CC(C)CN1CCN(Cc2cc(-c3ccccn3)no2)C(C)C1=O,test_scaffolds
+CN1CC(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)CC1=O,test_scaffolds
+O=C(Nc1c(F)cccc1F)c1cnc2sccn2c1=O,test_scaffolds
+Cc1nc(C)c(C(C)N(C)Cc2ccc(-n3cncn3)cc2)s1,test_scaffolds
+CCc1c(C(=O)NCCNC(=O)c2cccnc2)[nH]c(C)c1C(C)=O,test_scaffolds
+O=C(NC1CCCCC1)C1CCCN(C(=O)Nc2ccccn2)C1,test_scaffolds
+O=C(Cc1ccccn1)NC1CCCC1Cc1ccc(F)cc1,test_scaffolds
+Cc1cccc(NC(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
+COc1ccc(C(O)CNC(=O)c2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
+CC(C)C(=O)N1CCC(c2nc(Cc3ccccc3)no2)CC1,test_scaffolds
+CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccs1,test_scaffolds
+Cc1cc(C)c(CCN2C(=O)C(C)(C)CS2(=O)=O)c(C)c1,test_scaffolds
+CC1CC1C(=O)NCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
+CCn1c(C)cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c1C,test_scaffolds
+Nc1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)COCC(F)(F)F,test_scaffolds
+O=C(CCNC(=O)c1ccccc1-n1cccn1)NC1CCCC1,test_scaffolds
+CC(C)c1nc2cc(Br)cc(N)c2o1,test_scaffolds
+Cc1cc(C)n(CCCNC(=O)c2cc(-c3cccn3C)n[nH]2)n1,test_scaffolds
+N#Cc1cccc(CS(=O)(=O)NC2CC2c2cccc(Cl)c2)c1,test_scaffolds
+COc1ccc(NC(=O)NC(C)C2CCCO2)c(Cl)c1,test_scaffolds
+CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(C)cc2F)c1,test_scaffolds
+CCCN(CCC)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
+COc1ccccc1CNC(=O)Cc1ccc(OC)c(OC)c1,test_scaffolds
+COc1cccc(C(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,test_scaffolds
+Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1C,test_scaffolds
+Cc1ccsc1CN(C)C(=O)CCCNC(=O)c1ccsc1,test_scaffolds
+O=C(c1ccc(NC(=O)C2CC2)cc1)c1cccs1,test_scaffolds
+O=C(Nc1ccncc1)C1CC1c1c(F)cccc1Cl,test_scaffolds
+N#Cc1cccc(C(=O)N2C3CCC2C(NC(=O)c2ccno2)C3)c1,test_scaffolds
+COC(=O)Nc1cc(NCc2noc(-c3ccsc3)n2)ccc1F,test_scaffolds
+CCNC(=O)c1ccc(NC(=O)N2CC=C(C)CC2)cc1,test_scaffolds
+C#CCC(C)OC(=O)c1cc(N(C)C)nc2ccccc12,test_scaffolds
+CC1CCCCN1c1ncnc(NCc2ccccc2Cl)c1N,test_scaffolds
+COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCOC(C)(C)C1,test_scaffolds
+Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)cc(C)nn23)c1,test_scaffolds
+COCCN(C)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
+Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccccc2)n1,test_scaffolds
+O=C(CSc1nncn1-c1ccccc1)NCC1CCCCC1,test_scaffolds
+O=S(=O)(NC1CCCC1)c1ccc2c(c1)OCCCO2,test_scaffolds
+CCc1ccc(C(NC(=O)c2ccc(OC)nn2)C(C)(C)C)o1,test_scaffolds
+COC1CN(Cc2cnn(C)c2)C2CCCOC12,test_scaffolds
+CCn1ncc(-c2noc3nc(C)cc(C(=O)OC)c23)c1C,test_scaffolds
+CCOC(=O)c1sc(C=Cc2cnn(C)c2C)nc1C,test_scaffolds
+CN(Cc1ccco1)C(=O)CNc1ccccc1F,test_scaffolds
+C#CCNC(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
+CCCc1n[nH]c(C2CN(C(=O)c3cc(C(C)C)no3)CCO2)n1,test_scaffolds
+CC(C)CC(C(=O)N(C)Cc1ccccc1F)N1CCCCC1=O,test_scaffolds
+Cc1oc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
+COC(=O)c1ccc(-c2ccc(OC)c(OC)c2)s1,test_scaffolds
+CC(Oc1ccc(-c2nnco2)cc1)C(=O)N1CCOCC1,test_scaffolds
+Cc1cc(C)n(CC2CCCCN2c2ccc3nnnn3n2)n1,test_scaffolds
+CN(CC1(CO)CCCC1)c1nccc(N2CCCC(O)C2)n1,test_scaffolds
+O=C(NCC(O)c1ccsc1)C(c1ccccc1)c1ccccc1,test_scaffolds
+Cn1ncc(N2CCN(C(=O)Nc3cccs3)CC2)cc1=O,test_scaffolds
+Nc1occ(-c2ccccc2)c1C(=O)c1cscn1,test_scaffolds
+Cc1ccc(-n2cc(C(=O)NC3CCCc4occc43)nn2)cc1,test_scaffolds
+COCCOCc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
+COC(=O)C1CCCCN1Cc1ccc(C)s1,test_scaffolds
+O=C(Cc1ccc[nH]1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
+O=C(CCC(F)(F)F)N1CCCC(OCc2cccnc2)C1,test_scaffolds
+O=C1CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCN1,test_scaffolds
+Cc1cc(C)c(CNC(=O)C(N)c2ccccc2)c(C)c1,test_scaffolds
+CC(C)c1nc(C(C)NC(=O)c2cccc(F)c2F)cs1,test_scaffolds
+COc1cccc(N2CCN(C(=O)Cc3ccccc3C)CC2)c1,test_scaffolds
+CCc1c(C(=O)N2CCOCC2CC(C)C)[nH]c(C)c1C(C)=O,test_scaffolds
+Cc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1C,test_scaffolds
+CN1C(=O)COC(c2ccc(NC(=O)c3cnccn3)cc2)C1CO,test_scaffolds
+CC(C)C(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
+CC(Sc1nnc(C2CC2)o1)C(=O)NC1CCCCCC1,test_scaffolds
+CCCCOc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
+Oc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1-n1cccn1,test_scaffolds
+CC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1C,test_scaffolds
+Cn1cc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)cn1,test_scaffolds
+CC(c1ccccc1)n1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
+N#CC1CCCN(C(=O)c2cnc(-c3ccccc3)[nH]c2=O)C1,test_scaffolds
+O=c1c2ccsc2ncn1Cc1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
+CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(F)c1,test_scaffolds
+C=CCN1CCC2(CCCN(C(=O)N3CCCC3)C2)C1=O,test_scaffolds
+COc1ccccc1CNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
+CN(C)c1ccc(C(F)(F)F)cc1NCc1ccoc1,test_scaffolds
+Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21,test_scaffolds
+CC1CN(Cc2cccc3cn[nH]c23)C(c2ccccc2)CO1,test_scaffolds
+CCc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
+CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
+Cc1ccc(NC(=O)CN(C)C(=O)CN2C(C)COCC2C)cc1,test_scaffolds
+COc1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
+CN(Cc1ccsc1)C(=O)c1csc(-c2ccsc2)n1,test_scaffolds
+CCOc1ccccc1NC(=O)C1=NC=CN2CCS(=O)(=O)N=C12,test_scaffolds
+CCOC(=O)Nc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
+CC(C)OC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+CCc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
+COc1ccc(C(=O)NC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
+O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,test_scaffolds
+Cc1noc(C)c1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
+O=C(Nc1cc(Cl)ccc1O)c1ccc(-n2cncn2)cc1,test_scaffolds
+CC(C)(C)NC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
+O=C1CN(C(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CCN1,test_scaffolds
+CC1=Nc2ccccc2C1=C1NNc2cc(N)ccc21,test_scaffolds
+O=C(NCc1noc(-c2ccccc2)n1)Nc1cccnc1,test_scaffolds
+CCC(CC)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
+NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,test_scaffolds
+CC(=O)NCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
+CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCC(C(N)=O)C1,test_scaffolds
+COCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
+CCCC1CN(C(=O)CNC(=O)c2cc3ccccc3[nH]2)CCO1,test_scaffolds
+CCOc1cccc(CNc2nc(C)cc(C)n2)c1,test_scaffolds
+O=C(Nc1cc2c(cc1Cl)OCCO2)C1CCCC1,test_scaffolds
+CCOC(=O)C(N)c1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
+Cc1noc(C2CCCN2C(=O)c2cccc(C(F)(F)F)c2)n1,test_scaffolds
+Cc1ccc(S(=O)(=O)N(Cc2ccsc2)C2CC2)s1,test_scaffolds
+Cc1nc(C(=O)Nc2ccc(Cl)cn2)nn1-c1ccc(F)cc1,test_scaffolds
+Cc1cc(C)c2c(N3CCCC3)nc(C(=O)NC(C)C)nc2n1,test_scaffolds
+Cc1cccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
+Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(C)c(Cl)c3)c2n1,test_scaffolds
+CCCCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
+N#Cc1ccccc1S(=O)(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
+O=C(CC1CCCC1)NCC1Cn2nncc2CO1,test_scaffolds
+CCc1cnc(NC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
+COC(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
+CCNC(=O)c1ccc(CNC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
+CCCc1cc(Nc2cccc(C(C)=O)c2)n2ncnc2n1,test_scaffolds
+O=C(NCC1CC1)C1COc2ccc(Cl)cc2C1,test_scaffolds
+O=C(NCc1ccc2c(c1)OCCO2)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
+CNC(=O)CN1CCOC2CN(c3cccc(F)c3)CC21,test_scaffolds
+Cc1cc(CN2Cc3ccccc3CC2c2nnc(C)o2)on1,test_scaffolds
+CC1CCCN(C(=O)CN2C(=O)c3cccc4cccc2c34)C1,test_scaffolds
+c1cncc(-c2n[nH]cc2CN2CCOC3(CCCC3)C2)c1,test_scaffolds
+Cc1c(-c2ccccc2)n[nH]c1C(=O)N(C)C(C)Cc1ccccn1,test_scaffolds
+O=S(=O)(Nc1ccccc1-n1cccc1)c1ccc(F)cc1,test_scaffolds
+Cc1ccc(C(=O)CC2(O)C(=O)N(CC(N)=O)c3ccccc32)s1,test_scaffolds
+O=C(Cc1c(F)cccc1F)NC1CCc2ccccc21,test_scaffolds
+O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCC(O)C1,test_scaffolds
+O=C1CCCC1Cc1cccc(Br)c1,test_scaffolds
+CC(=O)Nc1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
+O=C(NCCc1cccnc1)c1cccc(Cl)c1,test_scaffolds
+COc1cccc(-c2n[nH]cc2C(=O)NCCOc2nonc2C)c1,test_scaffolds
+Cc1ccsc1CN(C(=O)c1ccc2nnc(C)n2c1)C(C)C,test_scaffolds
+O=C(NCc1ccc(F)cc1F)c1cn2c(n1)CCCC2,test_scaffolds
+O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1O,test_scaffolds
+CCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
+CCNc1ccc(C(=O)NCCc2cccs2)nn1,test_scaffolds
+COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
+FC(F)(F)c1cccc(-n2cc(NCC3CCOCC3)cn2)c1,test_scaffolds
+CN(C)S(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2OCC2CC2)c1C,test_scaffolds
+Cc1cccc(C)c1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
+CCCOc1ccccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
+Cc1cccc(CN2CCC3(CCN(S(=O)(=O)C4CC4)C3)C2=O)c1,test_scaffolds
+CCCCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
+O=C(Nc1ccc(Cl)cc1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
+CCOCCNC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
+O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1cccc(F)c1,test_scaffolds
+N#CC(Cc1ccncc1)C(=O)Nc1ccccc1Cl,test_scaffolds
+O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2cc(F)ccc2C1,test_scaffolds
+C=CCNC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C,test_scaffolds
+c1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
+COc1ccccc1OCCC(C#N)c1ccccc1OC,test_scaffolds
+CC1(NC(=O)NCCCN2CCOCC2)Cc2ccccc2C1,test_scaffolds
+COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)c(O)c1,test_scaffolds
+O=C(NCC(O)(c1cccs1)C1CC1)Nc1cccs1,test_scaffolds
+CC(C)Cc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
+Cc1cccc(OCC(=O)NCc2cnn(-c3ccccc3)c2)c1C,test_scaffolds
+O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
+CCN(CC(C)C#N)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
+Clc1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1,test_scaffolds
+CS(=O)(=O)n1c(COc2ccccc2)nc2ccccc21,test_scaffolds
+Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccncc1F,test_scaffolds
+CC(Oc1ccc(-n2cnnn2)cc1)C(=O)NCc1cccnc1,test_scaffolds
+CC(C)C(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
+O=C(C1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
+CC1(C)CNC(=O)c2nc(-c3cccnc3)[nH]c2C1,test_scaffolds
+CCC(=O)N1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
+COc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CC(C)CC2=O,test_scaffolds
+Cc1cc(NC(=O)NC2CCCCC2C)ccc1-n1cnnn1,test_scaffolds
+COc1ccc(F)cc1NC(=O)CCc1ccncc1,test_scaffolds
+CCc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
+Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
+O=C(NCc1ccc(Cn2ccccc2=O)cc1)c1ccc(=O)[nH]c1,test_scaffolds
+COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1F,test_scaffolds
+O=C(c1cscn1)N(CC1CC1)c1ccccc1,test_scaffolds
+CC(c1ccco1)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
+O=C(Nc1nncs1)c1cc(Br)ccc1Cl,test_scaffolds
+CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)C2CC2)cc1,test_scaffolds
+Nc1ccccc1OCCC(=O)Nc1ccc(F)cc1,test_scaffolds
+Cc1nn(C)c2sc(C(=O)NCC(F)(F)F)cc12,test_scaffolds
+NC(=O)CN1CCN(Cc2ccc(Cl)cc2Br)CC1,test_scaffolds
+CC(C)Oc1ccc(-c2noc(C(=O)NCc3ccco3)n2)cc1,test_scaffolds
+COCCN(Cc1cnn(C)c1)C(=O)Cc1cc(F)cc(F)c1,test_scaffolds
+Cc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)no1,test_scaffolds
+CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCOCC1,test_scaffolds
+Cc1ccsc1CNC(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
+CC(OCC1CCCCO1)C(=O)Nc1nncs1,test_scaffolds
+N#Cc1ccc(CNC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
+Cc1oncc1C(=O)Nc1ccc(NC(=O)CCOC(C)C)cc1,test_scaffolds
+CCC1CN(C)c2ccccc2CN1C(=O)Nc1ccn(C)n1,test_scaffolds
+CC1CCN(C(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)CC1,test_scaffolds
+O=C(Oc1cccc(F)c1)c1nc2ncc(Br)cn2n1,test_scaffolds
+Cc1ccsc1CN(C)C(=O)C(C)n1cnc2ccccc21,test_scaffolds
+CN(Cc1cc(Br)cs1)C(=O)Nc1cn[nH]c1,test_scaffolds
+O=C(NC1CCN(C(=O)c2ccccc2Cl)CC1)c1ccsc1,test_scaffolds
+Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCCCC1C,test_scaffolds
+Cc1ccccc1C1CCCN1C(=O)NCc1ccnn1C,test_scaffolds
+C=CCNC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
+CN(CCOCC1CC1)C(=O)c1cc(N2CCNC2=O)ccc1F,test_scaffolds
+O=C(C1CCCN(c2nc(C3CC3)ns2)C1)N1CCCCCC1,test_scaffolds
+COc1cc(CNC(=O)C2CC2C)ccc1OCC(F)(F)F,test_scaffolds
+Cc1ccoc1C(=O)N1CCC2C1CC(=O)N2Cc1cccnc1,test_scaffolds
+COc1cc(C#N)ccc1OCCOc1ccccc1F,test_scaffolds
+Cc1nc(C2CC2)ncc1C(=O)NCc1ccsc1,test_scaffolds
+CC(C)CCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
+COc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
+Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nncc1=O,test_scaffolds
+COc1cc(C)ccc1OC(=O)c1ccncc1F,test_scaffolds
+O=C(N=c1[nH]c2ccccc2n1-c1ccccc1)C1CC1,test_scaffolds
+Nc1cccc(-c2nc(-c3ccc(O)cc3O)cs2)c1,test_scaffolds
+CC(C)(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+CCc1cc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)ccc1Cl,test_scaffolds
+Cn1cc(S(=O)(=O)Oc2cccc(F)c2C#N)cn1,test_scaffolds
+COCCOc1cc(NCc2cccnc2)nc(C)n1,test_scaffolds
+Cc1cc(C)c(OCCc2nc(C)c(N)c(C)n2)c(C)c1,test_scaffolds
+CCc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
+O=S(=O)(NCCc1ccccn1)c1cccs1,test_scaffolds
+CC(C)N(CCCO)c1ccc(N)c2ncccc12,test_scaffolds
+CC(C)C(=O)NCCNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
+Cc1cc(C)cc(OC(=O)CCNC(=O)Cc2ccccc2)c1,test_scaffolds
+CCOC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
+CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,test_scaffolds
+O=C1COc2ccccc2CN1Cc1cccc(Cl)c1,test_scaffolds
+CCCCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
+Cc1cc2nc(NC3=NCN(C(C)C)CN3)nc(C)c2cc1C,test_scaffolds
+Cc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
+COc1ccccc1C(CNC(=O)C1(c2cccs2)CC1)OC,test_scaffolds
+CC(C)(C)OC(=O)N1CCCC(Nc2nccs2)C1,test_scaffolds
+Cc1ccc2nc3sc(C(=O)Nc4cccnc4)cc3c(=O)n2c1,test_scaffolds
+CC(C#N)CNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
+CC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
+O=C(NC1CC(=O)N(c2ccccc2)C1)c1cc2ccccc2o1,test_scaffolds
+COCCN1C(=O)CC2C1CCN2C(=O)c1ccc(C)o1,test_scaffolds
+CC(C)(C)c1ccc(C(C#N)NC(=O)c2ccnnc2)cc1,test_scaffolds
+Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
+COC(=O)C(C)(C)NC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
+C=CCNc1nnc(SCc2csc(C)n2)s1,test_scaffolds
+CCCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
+CNC(=O)CSc1nc2ccccc2n1-c1cccc(C)c1,test_scaffolds
+c1ccc(-n2nnnc2COc2ccccn2)cc1,test_scaffolds
+CC(C)Oc1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
+Cc1noc(C)c1CCCNC(=O)N(C)C(C)c1cccc(O)c1,test_scaffolds
+Cc1cc(NCC(=O)NCc2cccs2)ccc1N1CCCC1=O,test_scaffolds
+Cc1cc(N2CC(c3nn(C)c4ncccc34)C2)ncn1,test_scaffolds
+Fc1ccc(CNc2nc3ccc(Cl)cc3n3nnnc23)cc1,test_scaffolds
+N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
+C=CCN(Cc1ccccc1)C(=O)c1cc(Br)cn1C,test_scaffolds
+COC(=O)c1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
+O=C(Cc1noc2ccccc12)Nc1ccc2c(c1)CCC2,test_scaffolds
+O=C(CCc1ccccn1)NCc1ccccc1CO,test_scaffolds
+NS(=O)(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
+Cc1oncc1C(=O)Nc1cc(Cl)ccc1N,test_scaffolds
+Cc1noc(-c2nnn(-c3ccc(F)cc3)c2C)n1,test_scaffolds
+O=C(c1cccc(F)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
+Cc1cc(C)c(C(=O)N2CCCC(N3CCCC3=O)C2)c(C)c1,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1,test_scaffolds
+Cc1ccc(CNC(=O)N(C)Cc2ccc(O)cc2)cc1,test_scaffolds
+CCOc1cc(C(=O)Nc2c(C)noc2CC)ccc1OC,test_scaffolds
+COCCSc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
+COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
+CC(C)COc1cccc(CNC(=O)NCc2ccc(O)cc2)c1,test_scaffolds
+CCC(CC)(C(=O)CC1CCCO1)c1ccccc1,test_scaffolds
+CCOc1ccc(-c2csc(C(N)COC)n2)cc1,test_scaffolds
+CCN(CC)C(=O)c1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
+Cc1cccc2c(=O)n(CCC(=O)Nc3sccc3C#N)cnc12,test_scaffolds
+CN(C)C(=O)COc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
+CCC(NC(=O)Cc1cccc(OCC#N)c1)c1cc(F)ccc1F,test_scaffolds
+Cn1nc(CNc2ncccn2)c2c1CN(Cc1cccs1)CC2,test_scaffolds
+CCc1onc(C)c1NC(=O)N(C1CC1)C(C)C(C)CC,test_scaffolds
+COCCCNC(=O)C(C)Nc1ccc2oc(C)nc2c1,test_scaffolds
+Cc1ccc(CNC(=O)c2nc3ccccn3c2-c2ccsc2)o1,test_scaffolds
+O=c1cc(C2CCC2)ncn1Cc1ncc(-c2cccs2)o1,test_scaffolds
+c1cncc(COc2ccc(-c3noc(-c4ccnnc4)n3)cc2)c1,test_scaffolds
+Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
+CC(C)CC(NC(=O)c1cc2c(s1)SCC2)C(=O)NC1CC1,test_scaffolds
+COc1ccc(Cc2noc(C=Cc3cccnc3)n2)cc1OC,test_scaffolds
+Cc1cc(CN2CCOC(CCNC(=O)c3occc3C)C2)[nH]n1,test_scaffolds
+O=C(CCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,test_scaffolds
+Cc1cc(C(=O)NCC2CCCOC2)c(C)n1Cc1cccs1,test_scaffolds
+O=C(CCCNC(=O)c1ccsc1)Nc1cc(F)cc(F)c1,test_scaffolds
+CCc1c(C2CCN(C(=O)NCc3ccccc3)CC2)noc1N,test_scaffolds
+Cc1oc(N)c(C#N)c1-c1cc(Br)cs1,test_scaffolds
+CC(=O)C1C(O)CC2(C)CCC(C(C)C)C(O)C12,test_scaffolds
+CCOC(=O)C(c1nc(C)n[nH]1)C1CCCCC1,test_scaffolds
+Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccccc2C)n1,test_scaffolds
+CNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
+Cc1c(C(=O)NCc2ccc(N3CCCC3=O)cc2)cnn1C,test_scaffolds
+COc1cc(CNC(=O)c2c(-n3cccc3)sc(C)c2C)ccn1,test_scaffolds
+Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)s1,test_scaffolds
+FC(F)(F)CSc1nnc(NCc2ccco2)s1,test_scaffolds
+Cc1ccoc1C(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
+Cc1csc2nc(COc3ccccc3)cc(=O)n12,test_scaffolds
+COc1nc(C(=O)Nc2ccc(F)c(C#N)c2)cc2ccccc12,test_scaffolds
+CNC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,test_scaffolds
+COc1cc(Cl)c(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
+Cc1cc(=O)c(C#N)cn1-c1ccccc1C(F)(F)F,test_scaffolds
+O=C(NCCc1c[nH]c2ccccc12)c1cccc2ncccc12,test_scaffolds
+Cc1noc(C)c1CN1CCN(CC(C)C#N)CC1,test_scaffolds
+O=C(c1ccc2c(n1)CCCC2)N(Cc1ccco1)CC1CCCO1,test_scaffolds
+Cc1ccsc1C1CC1C(=O)Nc1nc(C(C)C)nn1C,test_scaffolds
+CC(C)(O)CN1CCN(C(=O)c2ccc(OCC3CC3)nc2)CC1,test_scaffolds
+Cc1noc(C)c1CN1CCc2cc(S(=O)(=O)N(C)C)ccc21,test_scaffolds
+c1cc(NCc2cncs2)cc(-n2cccn2)c1,test_scaffolds
+Cc1nn(-c2ccc(CC#N)cc2)c2c1C(CC#N)CCC2,test_scaffolds
+O=C(NCc1cccnc1-n1cccn1)C1CCC1,test_scaffolds
+Cc1cccc(C)c1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
+Cc1cccc(CCNC(=O)Nc2cccc(Cn3cncn3)c2)c1,test_scaffolds
+CCn1c(COc2cccc(S(C)(=O)=O)c2)nc2cc(F)ccc21,test_scaffolds
+CCc1onc(C)c1NC(=O)N(CC)Cc1cccc(F)c1,test_scaffolds
+O=C(c1cccc(F)c1)N(Cc1cc(-c2cccs2)on1)C1CC1,test_scaffolds
+Cc1csc(SC(C(=O)N2CCCC(C)C2)C(C)C)n1,test_scaffolds
+COCC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
+N#CC(NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1F,test_scaffolds
+O=C(CCn1ccc2ccccc21)N1CCOCC1,test_scaffolds
+CCCc1sc(C(=O)Nc2nnc(C)s2)cc1CC,test_scaffolds
+COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
+CC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2,test_scaffolds
+Cc1nc(COC(=O)c2cn(C)nc2C(C)(C)C)oc1C,test_scaffolds
+O=C(c1ccc(F)cc1)C1C2C(=O)C3OCC(O3)C12,test_scaffolds
+O=c1c2ccc(Br)cc2ncn1CCn1cccn1,test_scaffolds
+Cc1ccn2cc(CSc3ncccn3)nc2c1,test_scaffolds
+CCC1COCCN1C(=O)NCC1(c2ccccc2F)CC1,test_scaffolds
+O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCCCC1,test_scaffolds
+CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1N,test_scaffolds
+O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O,test_scaffolds
+COCCN(Cc1cccs1)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)Cc1cccs1,test_scaffolds
+O=C(N1CCC2(CCC2)C1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
+CCn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
+Cc1nc(C)c(CC(=O)N2CCCC2c2nc(C(C)C)no2)s1,test_scaffolds
+COc1ccccc1-c1cc(C(=O)NCc2ccc(F)cc2)no1,test_scaffolds
+Cc1cccc(C)c1NC(=O)C(C)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
+Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,test_scaffolds
+O=C(NCc1ccc(F)cc1F)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
+Cn1ncc2c(NC3CCc4ncnn4C3)ncnc21,test_scaffolds
+O=C(Nc1nncs1)c1c(F)cccc1Cl,test_scaffolds
+CCN(CC1CC1)C(=O)c1sc2nc(COC)nc(OC)c2c1C,test_scaffolds
+COc1cc(C(=O)NCc2cnn3ccccc23)cc(OC)c1OC,test_scaffolds
+CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOC(C)(C)C1,test_scaffolds
+O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccco1,test_scaffolds
+Cc1ncc(S(C)(=O)=O)c(N(C)Cc2ccc(C)s2)n1,test_scaffolds
+COCCCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
+Cc1csc(C(C)NC(=O)c2cc(S(N)(=O)=O)oc2C)n1,test_scaffolds
+OCc1nnn(Cc2ccccc2)c1-c1cccs1,test_scaffolds
+COc1ccc(-c2cc(CC#N)c(C)s2)c(OC)c1OC,test_scaffolds
+CC(C(=O)NCC(=O)NC1CC1)c1cccs1,test_scaffolds
+COCCNc1ncc(-c2cc(C)no2)c(C2CCCO2)n1,test_scaffolds
+CCOC(=O)C1CCCN1C(=O)c1ccc(=O)oc1,test_scaffolds
+COc1ccc(CN2CCN(C(=O)C(C)O)CC2)c(OC(F)F)c1,test_scaffolds
+CNC(=O)c1cccc(CCNC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
+Cc1cc2c(c(=O)[nH]1)C(c1ccc3c(c1)OCCO3)CC(=O)O2,test_scaffolds
+CC1CCc2c(C(=O)N3CCNC(=O)C3)csc2C1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccc(C)c(F)c1,test_scaffolds
+O=C(COc1ccc(F)cc1)N(CC(O)c1ccccc1)C1CC1,test_scaffolds
+Cc1ccc(C)c(C(O)CNC(=O)C2CCCO2)c1,test_scaffolds
+CC1CN(C(=O)C(C)N2CC(C)OC(C)C2)CC(C)O1,test_scaffolds
+CCc1ccc(OCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
+CNc1snc(C)c1C(=O)NCc1ncoc1C,test_scaffolds
+c1cnc(N2CC3OCCN(c4cnccn4)C3C2)nc1,test_scaffolds
+O=C(NCC1CCCO1)C1CCN(c2ccc(Cl)cc2F)C1=O,test_scaffolds
+CC(NC(=O)CCc1nc(-c2ccncc2)no1)C1CC1,test_scaffolds
+COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
+Cn1cc(CCC(=O)NCc2cccnc2)c2ccccc21,test_scaffolds
+CC(C)CNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
+Cc1onc(C#N)c1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
+O=S(=O)(c1cc(F)ccc1F)N(Cc1ccncc1)C1CC1,test_scaffolds
+Cc1ccc(-c2noc(CN3C(C)COCC3C)n2)cc1F,test_scaffolds
+CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
+Nc1c(Cl)ccc2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
+CCC(NC(=O)Cc1ccccc1O)c1cc(F)ccc1F,test_scaffolds
+CCc1cnc(C(C)NC(=O)Cc2ccc(F)cc2F)s1,test_scaffolds
+COc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1OC,test_scaffolds
+Cc1nn(C)c2nc(C3CC3)cc(C(=O)C(C#N)c3ccc(F)cn3)c12,test_scaffolds
+COc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,test_scaffolds
+Cc1c(Cl)ccc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
+Cc1noc2ncnc(Oc3ccccc3Cl)c12,test_scaffolds
+COc1cc(CN(C)C(=O)NCc2nccs2)ccc1SC,test_scaffolds
+Cc1ccc(O)c(C(=O)c2cnn(C(=O)C3CC3)c2)c1,test_scaffolds
+O=C(NCc1ccccn1)N1CCCC1c1ccccc1Cl,test_scaffolds
+COCC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
+CC1CCN(C(=O)COc2ccc(C#N)cc2)CC1,test_scaffolds
+CC(=O)Nc1cc(NC(=O)c2cc3ccccc3s2)ccc1F,test_scaffolds
+O=C(CSc1nncs1)NC1CCSc2c(F)cccc21,test_scaffolds
+Cc1occc1-c1nnc(SCC(=O)NC(C)(C#N)C2CC2)o1,test_scaffolds
+CN(C)C(=O)C(C)(C)NC(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
+O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(F)cc1,test_scaffolds
+Cc1nsc(N2CCN(CCCNC(=O)C3CCCC3)CC2)n1,test_scaffolds
+Cc1nc2ccccc2nc1OCC(=O)NCc1ccco1,test_scaffolds
+CCc1nc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)c[nH]1,test_scaffolds
+Cc1ncc(-c2ccncc2)c(CCNC(=O)c2cccnc2C)n1,test_scaffolds
+Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)cnn1C,test_scaffolds
+CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,test_scaffolds
+Cc1cccc(NC(=O)CCNC(=O)CCC2CCCC2)n1,test_scaffolds
+CC(C1CC1)N(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
+CC(C)CC(C(=O)N1CCN(C)c2ccccc21)N1CCCCC1=O,test_scaffolds
+Clc1ccc(SCc2n[nH]c(-c3ccncc3)n2)cc1,test_scaffolds
+CC(C(=O)N(C)c1ccc(F)cc1)N1Cc2ccccc2C1=O,test_scaffolds
+CC(C)(C)OC(=O)N1Cc2cc3c(cc2C1)OCCN3,test_scaffolds
+COCC1CN(C(=O)c2ccncc2)Cc2cnn(C)c21,test_scaffolds
+COc1ccc(OCc2ccccn2)c(CN2CCOC(C#N)C2)c1,test_scaffolds
+c1cc2c(cc1OCCc1nc3c(s1)CCN3)OCO2,test_scaffolds
+COC1COC2(CCN(C(=O)Cc3ccc(F)cc3C)CC2)C1,test_scaffolds
+CC(C)c1nc(C(C)Nc2ncccc2C#N)cs1,test_scaffolds
+c1ccc(-n2cccn2)c(NCc2cnc3ncccn23)c1,test_scaffolds
+CC(=O)c1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
+CC(NC(=O)Cc1ccccc1)c1nc2ccccc2n1C,test_scaffolds
+CN(C)c1ccc(C(=O)N2CCC3(CCCO3)CC2)c2ccccc12,test_scaffolds
+Cc1cc(C)nc(NC(=O)N2CCN(Cc3ccon3)CC2)c1,test_scaffolds
+CC1CCN(C(=O)C2CCN(c3cnccn3)CC2)c2ccccc21,test_scaffolds
+O=C(c1cccnc1-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1,test_scaffolds
+C=CCOc1ccc(-c2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
+CC(Sc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,test_scaffolds
+COc1cc(C(=O)N2CCCC2c2ccccc2)cc(Cl)c1OC,test_scaffolds
+COCc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1,test_scaffolds
+COC(=O)Nc1ccc(NCc2ccc(C)o2)cc1F,test_scaffolds
+O=C(Nc1ccn(Cc2ccncc2)n1)c1ccc2[nH]cnc2c1,test_scaffolds
+COCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
+O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1Cl,test_scaffolds
+CC(C)n1nccc1NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
+Cc1n[nH]c(C)c1NC(=O)CCCn1ccc2cc(Cl)ccc21,test_scaffolds
+Cc1c(N)cccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
+CN(Cc1ccccn1)S(=O)(=O)c1ccc(OC2CCCC2)cc1,test_scaffolds
+CN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
+O=C(CC1CCCCC1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1,test_scaffolds
+Cc1cc(C(=O)NCCC(=O)N(C)C)c2ccccc2n1,test_scaffolds
+O=C(NCCc1cccc(O)c1)NCC(O)c1ccccc1Cl,test_scaffolds
+Cc1csc(C(C)(C)NC(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
+COc1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1OC,test_scaffolds
+COc1cccc(NC(=O)CCC(O)c2ccc(C)cc2C)c1,test_scaffolds
+Cc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
+CCCc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
+O=S(=O)(NCCCCn1cnnc1)c1cccc2ccccc12,test_scaffolds
+Cc1noc(NC(=O)c2cc3c(s2)CCC(C)C3)n1,test_scaffolds
+Cc1ccc(CN(C)C(C)c2nc(C(C)(C)C)no2)o1,test_scaffolds
+O=C(Nc1ccccc1)NC(CO)Cc1ccccc1,test_scaffolds
+O=c1c2sccc2nc2n1CCN(Cc1ccccn1)CC2,test_scaffolds
+CC(=O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1,test_scaffolds
+CCN(CC)C(=O)c1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
+O=C1CSc2nnc(C3COc4ccccc4O3)n2N1,test_scaffolds
+COC(=O)N(C)CCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
+CS(=O)(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
+CCc1c(C)sc2nc(CC(=O)c3ccoc3C)[nH]c(=O)c12,test_scaffolds
+CC(C)C(Sc1nnnn1C)C(=O)NCc1ccco1,test_scaffolds
+Cc1cnc(-c2cccc(NC(=O)c3ccc(C(N)=O)cc3)c2)o1,test_scaffolds
+O=C(Nc1nc(-c2ccccc2)ns1)c1ccc2[nH]nnc2c1,test_scaffolds
+Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
+Cc1ccnc2nc(C(=O)OCc3ccc(Cl)cc3Cl)nn12,test_scaffolds
+O=C(Nc1ccc2c(c1)OCCO2)c1cc2cnsc2s1,test_scaffolds
+CCc1nc(C(C)NC(=O)c2cc(OC)c(C)c(OC)c2)cs1,test_scaffolds
+CC1CCCCC1NC(=O)c1cccn2c(=O)c3sccc3nc12,test_scaffolds
+Nc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1,test_scaffolds
+Cc1c(N)cc2c(CC(=O)N3CCCC(C)C3)noc2c1C,test_scaffolds
+Cc1cc(=O)n2nc(N3CCCC3C(=O)N3CCOCC3)sc2n1,test_scaffolds
+Cn1nc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1=O,test_scaffolds
+Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1C(=O)NC(C)C,test_scaffolds
+CCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC,test_scaffolds
+COc1ccc(NC(=O)Cc2cccc(C)c2)cc1N1CCCC1=O,test_scaffolds
+Cc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
+c1cnc2c(c1)cc(C1CCOCC1)n2CCN1CCOCC1,test_scaffolds
+CC(C)C(C)N(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CC1,test_scaffolds
+Cc1noc(C)c1S(=O)(=O)N1CCCC(CO)C1,test_scaffolds
+CC(C)n1nc(C(=O)Nc2ccc(F)c(F)c2)c2ccccc2c1=O,test_scaffolds
+NC(=O)C1CCN(C(=O)COc2ccc(Oc3ccccc3)cc2)C1,test_scaffolds
+COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)c(OC)c1,test_scaffolds
+COc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
+COCCOc1ccc(C#N)cc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
+CC(=O)Nc1ccc2nc(C(F)(F)F)cc(Cl)c2c1,test_scaffolds
+CC(C(=O)Nc1cc(Cl)ccc1Cl)N1Cc2ccccc2C1=O,test_scaffolds
+O=C(NCc1csc(=O)[nH]1)c1cc2c(ccc3ccccc32)[nH]1,test_scaffolds
+Cc1ccc2cc(COC(=O)c3ccco3)c(=O)[nH]c2c1,test_scaffolds
+COc1cc(Cl)ccc1CNC(=O)COCC1CCCO1,test_scaffolds
+Cc1n[nH]c(C)c1CNC(=O)Cc1ccccc1F,test_scaffolds
+COc1cc(C)ccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
+O=C(Nc1ccc(NC(=O)C2CC2)cc1Cl)c1cccs1,test_scaffolds
+CC(C)C(=O)Nc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
+CCOc1ccc(Cc2c(CO)nnn2C(C)C)cc1,test_scaffolds
+CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,test_scaffolds
+O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
+CC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
+Cc1cc(CN(C)C(=O)c2ccc(Cn3cncn3)cc2)no1,test_scaffolds
+NC(=O)C(c1ccccc1)N1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2C)c1C,test_scaffolds
+CC(C)C(OC(=O)c1nccnc1N)C(=O)NC1CCCC1,test_scaffolds
+Cc1ccc(C(C)NC(=O)c2cccnc2OCC(F)F)o1,test_scaffolds
+CC(OCC(O)CNC(=O)c1ccc[nH]c1=O)c1ccccc1,test_scaffolds
+COc1ccnc(CN(C)C(=O)C2CCN(c3ccccc3)C2=O)c1,test_scaffolds
+COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)cc3F)cc12,test_scaffolds
+CNC(=O)c1ccc(NC(=O)N(C)CCc2ccccc2)c(C)c1,test_scaffolds
+Cc1sc(=O)n(CC(=O)Nc2ccc(C#N)c(Cl)c2)c1C,test_scaffolds
+Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1cccc(F)c1,test_scaffolds
+Cn1nc2c(cc1=O)CN(c1nc3ccccc3o1)CC2,test_scaffolds
+CCCOc1cccc(CNc2nccc(C)n2)c1,test_scaffolds
+Cc1ccc(N(Cc2ccco2)C(=O)C(C)NC(N)=O)cc1,test_scaffolds
+CCNC(=O)c1ccc(N)c(OCCCc2ccccc2)c1,test_scaffolds
+CCc1ccc(CNC(=O)c2cc(C)sc2C)s1,test_scaffolds
+O=C(CCn1cncn1)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
+COCCCNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
+CN(Cc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
+NC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
+COc1ccc(-c2noc(CCC(=O)Nc3nonc3C)n2)cc1,test_scaffolds
+O=C(c1ccsc1)N1CCC2(CC(OCc3ccccn3)CO2)C1,test_scaffolds
+Cc1ccoc1C(=O)NCc1cc2ccccc2o1,test_scaffolds
+CCCn1c(SCCC(=O)Nc2ccc(F)cc2)n[nH]c1=O,test_scaffolds
+Nc1nc(-c2ccccc2)c(C(=O)NCCCN2CCOCC2)s1,test_scaffolds
+CC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
+COc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1,test_scaffolds
+Cc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)n(C)n1,test_scaffolds
+Cc1cc2nc(C)c(CCC(=O)Nc3cc(F)ccc3C)c(C)n2n1,test_scaffolds
+Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1cccc(F)c1,test_scaffolds
+COc1cc(Cl)c(C)cc1NC(=O)c1cnns1,test_scaffolds
+COc1ccccc1NC(=O)C(C)Sc1nc(=O)c(C)n[nH]1,test_scaffolds
+Cc1noc(C2CCCN2C(=O)c2ccccc2Br)n1,test_scaffolds
+CC(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
+CS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccccc3)cc12,test_scaffolds
+CN(C)S(=O)(=O)c1ccc2oc(SCCCO)nc2c1,test_scaffolds
+NC(=O)C1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
+O=C(Cc1ccc2c(c1)OCCO2)N1CCOC2CCCC21,test_scaffolds
+Cc1nc(COc2ccc(C(=O)NCc3ccncc3)cc2)no1,test_scaffolds
+O=C(CC(F)(F)F)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
+Cc1nc(-c2ccc(NC(=O)CN(C)C(=O)c3ccco3)cc2)co1,test_scaffolds
+O=C(NCC(=O)N1CCCC1)c1ccc2noc(-c3ccccc3)c2c1,test_scaffolds
+O=C(c1ccccc1-n1cnnn1)N1CCC2(CC1)OCCO2,test_scaffolds
+COC(=O)c1cc(NCc2ccc(CO)o2)ccc1C,test_scaffolds
+O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCCC1CO,test_scaffolds
+CCOC(=O)Cc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
+CCn1c(C)cc(C(=O)Nc2n[nH]c(C3CCC3)n2)c1C,test_scaffolds
+COc1ccc(CC(=O)NC(C)c2cnn(C)c2C)cc1F,test_scaffolds
+CC(=O)c1cccc(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
+Cc1ccn2c(=NC(=O)c3cc(C(C)(C)C)nn3C)[nH]nc2c1,test_scaffolds
+CCN(CC)C(=O)Cn1cc(C(=O)NCc2nnc3n2CCC3)nn1,test_scaffolds
+CC(Sc1ccccc1)C(=O)N1CCCN(S(C)(=O)=O)CC1,test_scaffolds
+O=C(NCCc1cn2ccccc2n1)c1ccc2ccccc2n1,test_scaffolds
+CCN(CC)C(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
+C=CCn1cc(C#N)c2cc(Br)cnc21,test_scaffolds
+Cc1ccsc1CCNC(=O)c1ccc(C#CC(C)(C)O)o1,test_scaffolds
+Cc1cccc(-n2nc(C(=O)N3CCCCC3)cc2N)c1C,test_scaffolds
+Cc1c(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cnn1C,test_scaffolds
+CCc1[nH]c(C(=O)N(C)Cc2cccc(C#N)c2)c(C)c1C(=O)OC,test_scaffolds
+O=C(COn1nnc2ccccc21)N1CCc2ccccc21,test_scaffolds
+O=C(NCC(O)c1ccccc1F)Nc1cccc(Cl)c1F,test_scaffolds
+CC(C)CC(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
+COCc1cc(C)nc2oc(C(=O)c3ccc(Cl)cc3)c(N)c12,test_scaffolds
+O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
+CCc1noc(C)c1C(=O)Nc1ccc(C)cc1Br,test_scaffolds
+CCSc1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)cn1,test_scaffolds
+COc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
+N#Cc1cccc(Cn2nncc2-c2cccs2)c1,test_scaffolds
+Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
+Cc1ccn(CCCNC(=O)c2nn(C)cc2N)n1,test_scaffolds
+Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1,test_scaffolds
+O=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1,test_scaffolds
+Cc1cnc(NC(=O)Cc2c(C)nn(C)c2C)s1,test_scaffolds
+Cc1cccc(NC(=O)Cc2cc(-c3ccc(F)cc3)on2)n1,test_scaffolds
+CCc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
+CN1Cc2ccccc2CC1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
+CSc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1,test_scaffolds
+NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
+Cc1ccc(N(C)C(C)C)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
+COc1ncc(C(=O)Nc2cc(C)cc(C)c2)cn1,test_scaffolds
+CC(NC1CCCN(c2ccccc2F)C1=O)c1cccnc1,test_scaffolds
+Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
+CN(CC1CCCC1)C(=O)c1ccccc1N1CCOCC1,test_scaffolds
+O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NC1CCCC1,test_scaffolds
+CCC(Cn1ncc2ccccc2c1=O)NC(=O)c1ccccn1,test_scaffolds
+CC(NC(C)c1ccc(F)c(F)c1)C(=O)N(C)Cc1ccccc1,test_scaffolds
+CC(=O)N1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
+Cc1noc(C)c1C(C)NC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
+OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
+Cc1ccc(N2CCC(C(=O)NCc3nc(C)c(C)o3)C2=O)cc1C,test_scaffolds
+Brc1cccc(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
+N#CCC1CCCc2c1cnn2-c1cccc(Cl)c1,test_scaffolds
+NS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
+CC1CN(CCCNC(=O)N2CCCCCC2)CC(C)O1,test_scaffolds
+CNC(=O)Cn1ccn(-c2cccc(Cl)c2)c1=O,test_scaffolds
+Nn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccnc1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
+CCCN(C)C(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
+Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(F)c(C)c1)C2,test_scaffolds
+Cc1ccc(C)c(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
+CC(C)OCc1nn2c(-c3ccncc3)nnc2s1,test_scaffolds
+O=C(NCc1ccc(OCC(F)(F)F)nc1)c1ccco1,test_scaffolds
+CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cn1,test_scaffolds
+CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
+O=C(Nc1nc2ccc(F)cn2n1)c1cc2cc(F)ccc2oc1=O,test_scaffolds
+Cc1nc[nH]c1C(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
+COc1cc(C)c(C(=O)NCc2n[nH]c(=O)[nH]2)cc1OC,test_scaffolds
+Nc1onc(C2CCCOC2)c1-c1ccc(F)cc1,test_scaffolds
+COc1ccccc1CN1CCN(C(=O)NC(C)C)CC1,test_scaffolds
+Nc1ccc(OCC(=O)N2CCCCC2)cc1Cl,test_scaffolds
+CC1(C)CCC(CNC(=O)C2CCCc3[nH]ncc32)CC1,test_scaffolds
+COc1cc(N)c(C(=O)N2CCCc3ccccc32)cc1OC,test_scaffolds
+N#CCc1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
+Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test_scaffolds
+CCOc1ccc(F)c(C(=O)NCCc2cccnc2)c1F,test_scaffolds
+COc1c(-c2nc(C)nc(N)n2)cc(C)cc1C(C)(C)C,test_scaffolds
+C=CCNc1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
+C1CC(N2CCOC3C(OCC4CCOCC4)CCC32)C1,test_scaffolds
+CCN(C(=O)Cn1c(C)csc1=O)c1cc(C)ccc1C,test_scaffolds
+CCC1CCC(NC(=O)NCC(C)(O)c2ccsc2)CC1,test_scaffolds
+Cc1ccccc1-c1noc(=O)n1CCNC(=O)OCC(F)(F)F,test_scaffolds
+COC(=O)C1CCN(C(=O)c2cc(F)ccc2OC)c2ccccc21,test_scaffolds
+C=C(C)COc1ccccc1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
+N#Cc1nc(CCc2ccc(F)cc2)n2ccccc12,test_scaffolds
+CCNC(=O)CN1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
+COCC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
+CNC(=O)c1ccc(C2CN(C(=O)Cn3cccn3)CCO2)nc1,test_scaffolds
+CC(C)NC(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,test_scaffolds
+CCc1noc(CC)c1CNC(=O)Nc1cc(F)ccc1OC,test_scaffolds
+COc1ccc(Cn2nnc3ccccc3c2=O)cc1Br,test_scaffolds
+O=C(NCc1cc[nH]n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
+CC(O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
+O=C(Nc1ccc2ncccc2c1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
+CCC(Nc1cccc(S(C)(=O)=O)c1)c1ccco1,test_scaffolds
+COc1ccc(CC(=O)NC(C)c2cnn(C)c2C)cc1,test_scaffolds
+CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)C1CCCCC1,test_scaffolds
+CCC(=O)Nc1cccc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,test_scaffolds
+CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,test_scaffolds
+CSc1ccc(C(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cc1,test_scaffolds
+Cc1nccn1-c1ncccc1NC(=O)CCc1nccs1,test_scaffolds
+COCC(C)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
+COc1ccc(-c2csc(C(C)=O)n2)c(OC)c1,test_scaffolds
+COC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
+CCOC(=O)C1CC(c2ccc(Cl)cc2)OC1=O,test_scaffolds
+CC(CNC(=O)Cc1cccc(F)c1)N1CCOCC1,test_scaffolds
+CC(CC(=O)N(C)Cc1cccn1C)c1ccc(F)cc1,test_scaffolds
+COCc1ccc(CNC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
+CCc1nc(C2CCCN2C(=O)CC2OCCc3sccc32)no1,test_scaffolds
+CC(CNC(=O)Cc1ccc(F)c(F)c1)N1CCOCC1,test_scaffolds
+Cn1c2cccnc2n2c(=O)c3cccnc3c(C#N)c12,test_scaffolds
+Cc1cc(C)nc(NCC(=O)NC2CCOC(C)(C)C2)n1,test_scaffolds
+Cc1ncc(CC(=O)N2CCOC(c3ccc(Cl)cc3)C2)c(=O)[nH]1,test_scaffolds
+C=CCN1CCC2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C,test_scaffolds
+COc1cc(C)c(-c2csc3nnc(N)n23)cc1OC,test_scaffolds
+CCc1noc(N)c1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
+CCC(NC(=O)C1CC1C)c1ccc(Br)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1c(F)cccc1OC(F)F,test_scaffolds
+CSc1nnc(C(=O)c2ccc(F)cc2)n1C,test_scaffolds
+CC(Cc1ccsc1)NC(=O)NC1CCCCC1CO,test_scaffolds
+Cc1cc(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c(C)s1,test_scaffolds
+NC(=O)C1CN(Cc2ccc3cc(Cl)ccc3n2)CCO1,test_scaffolds
+CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)cc1,test_scaffolds
+COC(=O)c1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1,test_scaffolds
+CCC(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,test_scaffolds
+Cc1occc1CN(C)c1cccc(F)c1C(C)O,test_scaffolds
+CC(C)CC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
+O=C(Nn1cnc2ccccc21)c1cccc2ncccc12,test_scaffolds
+CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCCO)cc(C3CC3)nc21,test_scaffolds
+CCCc1nnc(NC(=O)COc2ccc(-n3cnnn3)cc2)s1,test_scaffolds
+CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N,test_scaffolds
+CCOC(=O)c1nn(CC)c2c1CN(C(=O)c1cccnc1)CC2,test_scaffolds
+COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NC1CCCC1,test_scaffolds
+CCc1cccc2c1N(C(=O)c1c[nH]c(C)cc1=O)CC2,test_scaffolds
+CNC(=O)c1cc2cnn(-c3ccccc3C)c2nc1N,test_scaffolds
+CCc1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
+O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CC1,test_scaffolds
+CC1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CCO1,test_scaffolds
+CC1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1,test_scaffolds
+O=C(C1CCCO1)N1CCCSc2ccccc21,test_scaffolds
+COCCN(Cc1ccoc1)C(=O)c1cc(C2CC2)on1,test_scaffolds
+O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12,test_scaffolds
+COCC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+Cc1cnc(C(=O)NCC(C)(O)c2ccccc2Cl)cn1,test_scaffolds
+COC(=O)c1ccc2c(c1)nc(CC#N)n2-c1ccccc1,test_scaffolds
+COc1cc2c(cc1OC)CN(C(=O)c1ccn(C(C)C)n1)CC2,test_scaffolds
+CCc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12,test_scaffolds
+O=C(COc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
+COC(=O)CN(C(=O)C1CC=CCC1)C1CCCC1,test_scaffolds
+O=C(NCc1cccnc1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
+CCn1c(=O)n(CC(=O)Nc2ccccn2)c2ccccc21,test_scaffolds
+FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
+COc1cc(C(=O)Nc2c(C)noc2C)ccc1C,test_scaffolds
+CCS(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
+CC(C)(C)n1cc(NC(=O)C2CCN(c3cnccn3)CC2)cn1,test_scaffolds
+CC1=NC(=O)C2CCN(Cc3cccc4c3OC(C)(C)C4)CCC2=N1,test_scaffolds
+O=C(CC1CC2CCC1C2)Nc1nc(-c2ccccn2)cs1,test_scaffolds
+CCc1noc(CN(C)C(=O)Nc2ccc3c(c2)COC3)n1,test_scaffolds
+Cc1ccc(CC(=O)NC(C)C(=O)N2CCOCC2)cn1,test_scaffolds
+COc1ccc(C#N)cc1CN1CCc2cc(F)ccc2C1,test_scaffolds
+Cc1cc(C)c(C(=O)NCCCc2nnc3n2CCCCC3)c(C)c1,test_scaffolds
+CCN(CC)C(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
+CCn1c(SCCS(=O)c2ccccc2)nc2ccccc21,test_scaffolds
+Fc1cccc(CN2C3COCC2CC(OCC2CC2)C3)c1,test_scaffolds
+COc1ccc(-c2noc(COC(=O)c3ccccc3)n2)cc1OC,test_scaffolds
+c1ccc(-c2nc3cc4c(cc3n2C2CC2)OCCO4)cc1,test_scaffolds
+Cc1ccccc1OCc1[nH]nc(N)c1-c1ccccn1,test_scaffolds
+O=C(c1ccc2cc[nH]c2c1)N(C1CCCC1)C1CC1,test_scaffolds
+C=CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1,test_scaffolds
+CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1ccccn1)(C3)C2,test_scaffolds
+Cc1cc(C)n(C2CCCN(C(=O)c3ccc(F)cc3F)C2)n1,test_scaffolds
+O=C(CCSc1ccccc1)Nc1cc(N2CCCC2)ncn1,test_scaffolds
+Cc1nc(-c2cccc(OCc3ccc(C(N)=O)cc3)c2)no1,test_scaffolds
+O=C(NC1CCCC(O)C1)c1cc(Br)cn1C1CC1,test_scaffolds
+COc1cc(N)ccc1NC(=O)C1COCCO1,test_scaffolds
+CC1CN(C(C)(C)CNC(=O)C2CC2(Cl)Cl)CC(C)O1,test_scaffolds
+COc1ccc(-c2cn(CC(=O)Nc3ccc(C)cc3F)nn2)cn1,test_scaffolds
+O=C(CNC(=O)c1ccsc1)Nc1ccccc1N1CCCC1=O,test_scaffolds
+COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C(C)=O)cc2)c1C,test_scaffolds
+O=C1NCCNC1Cc1cccc(Br)c1,test_scaffolds
+Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2cccc(Cl)c21,test_scaffolds
+CCCn1cc(S(=O)(=O)N2CC(C)C(C)(O)C2)cn1,test_scaffolds
+COC(=O)C1CCCCCC1NC(=O)C1CCOc2ccccc21,test_scaffolds
+Cc1cccc(N(CCC(N)=O)C(=O)c2cccc3c2OCCO3)c1,test_scaffolds
+O=C(CCc1ccncc1)NC1CCN(c2ccc(F)c(Cl)c2)C1,test_scaffolds
+O=C(Nc1ccc(-c2nc3cnccc3o2)cc1)c1ccccc1,test_scaffolds
+NC(=O)C(OC(=O)c1cccnc1SC(F)F)c1ccccc1,test_scaffolds
+CCC1Oc2cc(N)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
+CCc1nnsc1C(=O)Nc1cccc(F)c1,test_scaffolds
+COc1ccc(C(=O)NCCn2nc(C)c(Cl)c2C)cc1OC,test_scaffolds
+O=C(Cc1ccc(F)cc1)NCC1(CO)CCC1,test_scaffolds
+CC(=O)c1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
+COc1ccccc1CC(=O)NCc1cccc(Cl)c1,test_scaffolds
+Nc1ccc(SCC(=O)Nc2ncccn2)cn1,test_scaffolds
+CC(=O)c1cccc(OC(C)C(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
+CC(C)CNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
+CC(C)c1noc(CCNCc2ccc(C#N)cc2)n1,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
+COC(=O)N(C)CC12C=CC(C)(CC(OC(C)=O)C1)O2,test_scaffolds
+Cn1nc2c(c1NC(=O)c1c[nH]c(=O)c(Cl)c1)CCC2,test_scaffolds
+CC(C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
+CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCO1,test_scaffolds
+O=C(c1ccccc1)C1NCCc2cc(F)c(O)cc21,test_scaffolds
+Cc1ccc(C(N)=O)cc1NC(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
+COc1cc2nc(-c3ccccn3)n(CC(C)C#N)c2cc1OC,test_scaffolds
+CSc1ccc(NCCCc2nc3ccccc3[nH]2)nn1,test_scaffolds
+COc1ccccc1C(C#N)NC(=O)Cc1cccc(F)c1F,test_scaffolds
+CN(CCc1nc2ccc(F)cc2[nH]1)Cc1cnn2cccnc12,test_scaffolds
+O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
+COc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
+COc1cccc(-n2ccnc2SCC(O)c2ccccc2)c1,test_scaffolds
+Cc1noc(C)c1COc1ccc(C(=O)N2CCC2)cc1,test_scaffolds
+Cc1ccc(=O)n(CC(=O)N2CCCc3c(F)ccc(C)c32)n1,test_scaffolds
+Cc1ccc(=O)n(CC(=O)N2c3ccccc3C(C)CC2(C)C)n1,test_scaffolds
+Cc1ccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1,test_scaffolds
+Cc1ccc2cc(CN(C3CCCCC3)S(C)(=O)=O)c(=O)[nH]c2c1,test_scaffolds
+CCOC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
+CC(=O)Nc1ccc(Br)c2ccc(C)nc12,test_scaffolds
+CC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
+CN(C)c1ccc(C(=O)NCC(C)(O)C2CCCC2)cc1,test_scaffolds
+O=C(c1cnccn1)N1CCC(n2cnc3cc(F)ccc32)CC1,test_scaffolds
+COc1ccccc1N1CCN(C(=O)CCn2cccc2)CC1,test_scaffolds
+N#Cc1nnn(-c2ccccc2)c1CCc1ccccc1,test_scaffolds
+CCCOc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
+COc1ccccc1NC(=O)Nc1cnn(CCO)c1,test_scaffolds
+COc1ncccc1CN1CCC2OCCC2(C(=O)N(C)C)C1,test_scaffolds
+O=C(c1ccc(Br)c2ccccc12)N1CCOCC1,test_scaffolds
+Cc1nnc(NC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
+CCOC(=O)C1CCc2oc3ccc(O)cc3c2C1=O,test_scaffolds
+CN(Cc1csc(-c2ccccc2)n1)C(=O)c1c(Cl)cnn1C,test_scaffolds
+COc1cccc2c1C(c1cnc3ccccc3c1)NCC2,test_scaffolds
+Cc1nnc(SCC(=O)Nc2nnc(CC(C)C)s2)s1,test_scaffolds
+CC(C)CNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
+Cc1cc(C)c2c(c1)OCC(N1CCOCC1)C2O,test_scaffolds
+O=C(NCCCCN1CCOCC1)NCC(=O)N1CCCCC1,test_scaffolds
+CC(NC(=O)CSc1nnnn1C)c1ccc(F)cc1,test_scaffolds
+CN(C)C(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
+CCOc1cc2c(cc1CN(C)Cc1nnc(C)n1C)OC(C)C2,test_scaffolds
+CCc1noc(CN(C)C(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
+COc1ccc(NC(=O)C2CCCCC2)c(C#N)c1,test_scaffolds
+Cc1cc(C(=O)N2CCN(C(C)c3ccc(Cl)cc3)CC2)on1,test_scaffolds
+C#Cc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
+Cc1nc(-c2cccc(NC(=O)N3CC(C)OC(C)C3)c2)n[nH]1,test_scaffolds
+CCOC(=O)N1CCN(C(=O)Cn2ccc3cc(OC)ccc32)CC1,test_scaffolds
+CCn1nnc2c(=O)n(CC(=O)NCCOC)cnc21,test_scaffolds
+Cc1c(C(=O)NCc2ncc[nH]2)sc2cccc(F)c12,test_scaffolds
+Cc1cc(C(=O)N2CCN(S(=O)(=O)N(C)C(C)C)CC2)c(C)o1,test_scaffolds
+Cc1ccccc1C(O)CNC(=O)C1(c2ccccc2)CC1,test_scaffolds
+Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1C,test_scaffolds
+Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
+COc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
+N#Cc1cccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)c1,test_scaffolds
+Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccco1,test_scaffolds
+COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1O,test_scaffolds
+O=C(NCc1cc(=O)[nH]c(CCCc2ccccc2)n1)C1CCCC1,test_scaffolds
+Cc1ccc(S(=O)(=O)CC(=O)NCC2CCC2)c(C)c1,test_scaffolds
+O=C(c1ccc(-n2ccnn2)cc1)N1CCSc2ccccc21,test_scaffolds
+CCC(C)(C)NC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
+COc1c(Cl)cccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
+Cc1ccc(N2CCCn3nc(C(=O)N4CCOCC4)cc3C2)nn1,test_scaffolds
+Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1,test_scaffolds
+C#CCSc1nc2c(c(=O)[nH]1)C(c1cc(F)ccc1F)CC(=O)N2,test_scaffolds
+CC(=O)Nc1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
+Cc1cc(NCC(=O)N(C)Cc2cnn(C)c2)ccc1C(=O)N(C)C,test_scaffolds
+COc1ccc(CCc2c(CO)nnn2C(C)C)cc1OC,test_scaffolds
+CC=CNC(=O)c1cc(C)nc2c(Cl)cccc12,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccccc3C(F)(F)F)cc12,test_scaffolds
+COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
+Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(O)c1,test_scaffolds
+Cc1cc(NC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)no1,test_scaffolds
+Cc1cccc(-c2nnc(C(C)Sc3nc(C(C)C)n[nH]3)o2)c1,test_scaffolds
+CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(Br)cc1,test_scaffolds
+CC(C)n1nccc1NC(=O)NCCc1nc2ccc(F)cc2n1C,test_scaffolds
+Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
+COC(=O)CCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
+CN(CCCOc1cccc(Cl)c1)C(=O)C1CC2CCC1O2,test_scaffolds
+Cc1c(OCC(=O)Nc2ccc(F)cc2)c(=O)ccn1CCO,test_scaffolds
+CC(C)Oc1ccc(CNC(=O)C2CCCC2)cn1,test_scaffolds
+CC(Cc1cnccn1)Nc1nc(C2CCCC2)nc2c1cnn2C,test_scaffolds
+O=C(NCCCN1CCOCC1)c1ccccc1OC(F)F,test_scaffolds
+COc1cc(F)ccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
+CC(=O)N1CCCN(C(=O)C2CCCOC2)c2ccccc21,test_scaffolds
+O=C(CNC(=O)N1CCCC1C1CCCC1)N1CCCCC1,test_scaffolds
+Cc1cc(CCNC(=O)NCc2cccs2)on1,test_scaffolds
+Fc1ccc(Sc2ccc(CN3CCOCC3)cn2)cc1,test_scaffolds
+Cc1cnn(CC(=O)NCCC(C)c2ccccc2)c1,test_scaffolds
+CCCOc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
+CCc1ccc(C(=O)Cn2cnc3cc(F)ccc3c2=O)s1,test_scaffolds
+NC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
+Cn1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21,test_scaffolds
+CC(C#N)Oc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
+NC(=O)c1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
+N#Cc1ccccc1CSc1nnnn1-c1ccc(O)cc1,test_scaffolds
+CC(C)(C)c1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
+Cc1c(CNC(=O)c2nnsc2-c2ccccc2)cnn1C,test_scaffolds
+O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
+Cc1cccc(C)c1OCCNC(=O)CNC(=O)C1CCCC1,test_scaffolds
+Cn1nc(C#N)c2c1CN(C(=O)c1nc[nH]n1)CCC2,test_scaffolds
+O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)cn1,test_scaffolds
+CCCc1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
+Cn1cnnc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
+COC(C)C(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
+Cc1csc(C2CCCN(C(=O)Cn3ccc(=O)n(C)c3=O)C2)n1,test_scaffolds
+CCCc1cc(=O)[nH]c2nnc(SCc3ccc(C(=O)OC)o3)n12,test_scaffolds
+CCOc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2CC,test_scaffolds
+OCCc1nnc(CCOc2ccccc2Cl)o1,test_scaffolds
+O=C(NC1CC1)C1CN(C(=O)c2cccs2)C1,test_scaffolds
+CC(C)CCNC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
+COCCCCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
+Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1F,test_scaffolds
+Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccccc1N1CCCC1=O,test_scaffolds
+CCN(CC)C(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
+Cc1ccc(OS(=O)(=O)c2cnn(C)c2)c(C)c1,test_scaffolds
+CCC(Cc1ccccc1)NC(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
+O=C(NCC(=O)N1CCOCC1)C1CCC(F)(F)CC1,test_scaffolds
+O=C(NC1CCN(C(=O)c2c(F)cccc2F)CC1)c1ccncc1,test_scaffolds
+Clc1ccccc1C1CN(Cc2cncs2)CCO1,test_scaffolds
+O=C(NC1CCCCC1)c1ccc2c(=O)n(-c3ccccc3)cnc2c1,test_scaffolds
+CC1CN(C(=O)C2CCCO2)CC12CCN(c1ccsc1)C2=O,test_scaffolds
+O=C(CSc1nccn1C1CC1)c1ccccc1,test_scaffolds
+COc1cccc(OC)c1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
+O=C(COc1ccccc1F)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
+O=C(CC(c1ccc(O)cc1)c1ccccc1O)NC1CCC1,test_scaffolds
+CCc1cnc(NC(=O)CCSc2ccccn2)s1,test_scaffolds
+O=C(Nc1nc2c(s1)CCCC2)c1cc(-n2cccn2)ccn1,test_scaffolds
+O=C(NC1CC1)c1nnc2sc3ccccc3n12,test_scaffolds
+Nc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cn1,test_scaffolds
+CC(=O)c1sc2nc(-c3ccccc3)nc(C)c2c1N,test_scaffolds
+COc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
+COCCNc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
+Cc1ccc(CC(=O)N(CCO)Cc2ccccc2C)cc1,test_scaffolds
+CC1(O)CCN(C(=O)Cc2cncs2)CC1O,test_scaffolds
+CCOC(=O)C1CCN(C(=O)COc2ccccc2NC(C)=O)CC1,test_scaffolds
+CCCc1nc(NC2CN(C(C)C)CC2OC)c2cnn(C)c2n1,test_scaffolds
+NS(=O)(=O)c1cnc(NCCOc2ccc(F)c(F)c2)s1,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3nc[nH]n3)CC2=O)cc1,test_scaffolds
+O=C(COC(=O)c1ccc(F)c(Cl)c1)NCc1ccco1,test_scaffolds
+Cc1cnc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)s1,test_scaffolds
+CN(C)C(=O)c1ccc(Cl)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
+COc1ccccc1C(C)N(C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
+COc1cc2nc(C3CCCC3)oc(=O)c2cc1OC,test_scaffolds
+Cc1cnn(CC(=O)N2CCCC(c3noc(C)n3)C2)c1,test_scaffolds
+Cc1cc(NC(=O)Cc2ccc(OCc3nnnn3C)cc2)no1,test_scaffolds
+O=C(CC1CCCO1)N1CCCCC1c1nccs1,test_scaffolds
+CCc1sc(C(=O)N(CC2CCCO2)c2ccncc2)cc1C,test_scaffolds
+CCN(c1ccccc1)c1nnc(-c2cccc(N)c2)o1,test_scaffolds
+CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C,test_scaffolds
+CC1CN(CC(=O)Nc2cc(N)ccc2F)CC(C)O1,test_scaffolds
+O=C1CCC(C(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)N1,test_scaffolds
+c1ccc(-n2ncc(CNCc3ccco3)n2)cc1,test_scaffolds
+Cc1nsc(N2CCN(CCN(C)c3ccccc3)CC2)n1,test_scaffolds
+CSc1nsc(NC(=O)c2cn(Cc3ccccc3)nn2)n1,test_scaffolds
+Nn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
+CCc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
+Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
+CCc1ccc(-c2noc(Cn3cnc(C(=O)OC)n3)n2)cc1,test_scaffolds
+C=CCNC(=O)CSc1cnnn1-c1ccc2ccccc2c1,test_scaffolds
+C=CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
+CCCc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
+O=C(COc1ccc(Br)cc1)Nn1cnnc1,test_scaffolds
+Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1cccc(F)c1,test_scaffolds
+O=S(=O)(c1c[nH]c2ncccc12)N1CCOCC1C1CC1,test_scaffolds
+NC(=O)CC1CCN(C(=O)NCCCn2ccc3ccccc32)CC1,test_scaffolds
+O=C(Nc1ccc(OCC2CCCO2)cc1)C1CC1,test_scaffolds
+O=C(C1CC1)N1CC2OCC(=O)N(Cc3ccncc3)C2C1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)NC(Cc3ccccc3)C3CC3)cc12,test_scaffolds
+N#Cc1cc2ccccc2nc1N1CCC(OCCCO)CC1,test_scaffolds
+C=CCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
+Cc1cccc(Nc2ncnc(NCCCN3CCOCC3)c2N)c1,test_scaffolds
+COC1CCN(C(=O)c2ccc(C)nc2)CC1Cc1ccccc1,test_scaffolds
+CC(=O)Nc1ccc(-c2csc(-c3cccc(O)c3)n2)cc1,test_scaffolds
+CCc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
+CCCn1c(C)nnc1SCc1cccc2c1OCCO2,test_scaffolds
+CCc1ccc(CCNC(=O)Nc2ccc(C(=O)NC)cc2)cc1,test_scaffolds
+CN1CCCN(S(=O)(=O)c2cccnc2)c2ccc(F)cc21,test_scaffolds
+Cn1nccc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
+O=C(Nc1ccccc1F)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
+CCC1CCCCN1C(=O)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
+Cc1cc(=O)n(C)cc1NC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
+COc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2=O)cc1,test_scaffolds
+O=C(Nc1ccc(N2CCCCC2)cn1)c1cccnc1-n1cccn1,test_scaffolds
+Cc1nnc(C(NC(=O)c2ccc(F)cc2)C(N)=O)o1,test_scaffolds
+CCOc1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
+CC(C)c1cc(Br)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
+CC(C)(C)c1nc(-c2ccc(NC(=O)c3cnccn3)cc2)no1,test_scaffolds
+O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)C1CC1,test_scaffolds
+CC(=O)c1sc(C2CCN(C(=O)C(C)C)CC2)nc1C,test_scaffolds
+CCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)cc1C,test_scaffolds
+O=S(=O)(c1ccc(F)c(Br)c1)N1CCCC1CO,test_scaffolds
+Cc1cccc(C)c1NC(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
+CN(C)C(=O)CCCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
+Cc1cc(NC(=O)NCC(C)(O)c2ccccc2)c2ncccc2c1,test_scaffolds
+Clc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,test_scaffolds
+Cc1cc(C)n(CC(=O)N2CCc3cc(Br)ccc32)n1,test_scaffolds
+COC(C)c1nc(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)cs1,test_scaffolds
+Cc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)c(C)c1,test_scaffolds
+Cc1nc2nc(SC3CCOCC3)[nH]c2cc1Br,test_scaffolds
+O=C(NCCN1CCOCC1)Nc1cnn(CC(F)F)c1,test_scaffolds
+O=C(NCC(O)c1ccco1)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
+COC(=O)CCNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
+CCCN(CCC)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
+Cc1nc(C)c(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)[nH]1,test_scaffolds
+COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1OC,test_scaffolds
+Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)ccn1,test_scaffolds
+CC(C)c1nn(-c2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
+CC(Nc1ncnc2sccc12)C(=O)NC1CCCC1,test_scaffolds
+O=S(=O)(CC1CCOC1)N1CCCC1Cn1ccnc1,test_scaffolds
+O=C(NCC1CCCO1)C(Sc1ccccc1)c1ccccc1,test_scaffolds
+COc1ccc(C(N)=O)c(OCCOc2ccc(F)cc2)c1,test_scaffolds
+O=C(c1ccncc1)N1CCc2ncnc(C3CC3)c2CC1,test_scaffolds
+O=C(COc1ccc(F)cc1F)NCc1coc(-c2ccccc2)n1,test_scaffolds
+OCc1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1,test_scaffolds
+O=C(CCn1ccccc1=O)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
+COc1ccc(-c2nc(COc3cccc(C(N)=O)c3)co2)cc1,test_scaffolds
+COCCNC(=O)CSc1nnc(C2CC2)o1,test_scaffolds
+CCCCOC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
+COc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
+O=C(COc1ccc(F)cc1)Nc1nc2cc3c(cc2s1)OCO3,test_scaffolds
+Cc1coc(-c2ccc(C)c(NC(=O)Nc3cnccc3C)c2)n1,test_scaffolds
+CSc1ncccc1C(=O)OCc1ccc(C#N)cc1,test_scaffolds
+CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)cc1,test_scaffolds
+O=C(c1ccc(Cl)cc1Cl)N1C2CCCC1COC2,test_scaffolds
+CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CC#N,test_scaffolds
+CC(C)c1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
+CSc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
+CNC(=O)C1CN(Cc2noc(C(C)(C)C)n2)c2ccccc2O1,test_scaffolds
+COc1ccc(N2CC(C(=O)Nc3ccccc3Cl)CC2=O)cc1,test_scaffolds
+O=C(C1CC=CC1)N1CCCSc2ccccc21,test_scaffolds
+Cc1cccn2c(CC(=O)N3CCn4nc(C#N)cc4C3)cnc12,test_scaffolds
+O=C(CCC1CCCO1)N1CCc2c(Br)cccc2C1,test_scaffolds
+CN(CC1COc2ccccc2O1)c1ccc2nnnn2n1,test_scaffolds
+Cc1c[nH]c(=O)n1-c1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
+O=C(COC(=O)c1cccc(O)c1)NCc1ccco1,test_scaffolds
+CN(C(=O)N1CC2CCC(C1)N(CC1CCC1)C2=O)c1ccccc1,test_scaffolds
+CCCOC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1,test_scaffolds
+OC1=Nc2c(cnn2Cc2cccs2)C(C(F)(F)F)C1,test_scaffolds
+CCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccco1,test_scaffolds
+N#Cc1cc(NC(=O)NC2CCCCC2)ccc1F,test_scaffolds
+CC(C)Sc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
+COc1ccc2ncc(C#N)c(Br)c2c1,test_scaffolds
+CCc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
+CC1(C)CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
+CCn1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)cn1,test_scaffolds
+O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,test_scaffolds
+COCCN1CCN(C(=O)C2CC2(Cl)Cl)CC1=O,test_scaffolds
+COc1ccc(CCNC(=O)Cn2ccccc2=O)cc1,test_scaffolds
+CC(=O)Nc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
+Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2O)c1,test_scaffolds
+Cc1ccc(C)c(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
+CCc1n[nH]c(C2CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)n1,test_scaffolds
+CC(=O)Nc1cccc(C(=O)Oc2ccccc2NC(C)=O)c1,test_scaffolds
+CS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1,test_scaffolds
+CC(=O)N1CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC(O)C1,test_scaffolds
+COc1ccccc1CNC(=O)c1ccc2cn[nH]c2c1,test_scaffolds
+CCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
+O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
+CCc1onc(C)c1NC(=O)CCc1nnc(-c2ccsc2)o1,test_scaffolds
+Cc1ccc(OC2CCN(C(=O)NCC3COCCO3)CC2)cc1C,test_scaffolds
+O=C(NCC1CCC1)NC1CCc2cc(Cl)ccc21,test_scaffolds
+CCC(C)Nc1nc(-c2ccc(C)nc2C)cs1,test_scaffolds
+CN(C)c1ccc2nc(C(=O)NCC(F)(F)F)oc2c1,test_scaffolds
+Cc1cc(CN2CCN(S(=O)(=O)N(C)C(C)C)CC2)on1,test_scaffolds
+COc1ccc(CCN(C)C(=O)c2nccnc2N)cc1OC,test_scaffolds
+CC(CC(=O)c1cccs1)NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
+COCCC(C)NC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
+COc1ccc(CNC(=O)c2ccnc3c2OCO3)c(OC)c1,test_scaffolds
+Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc[nH]c1=O,test_scaffolds
+CCOc1cc(C#N)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
+CNc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
+CN(Cc1ncnn1C)C(=O)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
+O=C(Nc1cccnc1)c1ccc(-c2cc[nH]n2)o1,test_scaffolds
+Cc1cc(C(C)NC(=O)c2cc(F)ccc2Br)c(C)o1,test_scaffolds
+CC(C)CNc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
+CC(NC(=O)c1ccc(NC(=O)NC2CC2)cc1)C(=O)NC(C)(C)C,test_scaffolds
+O=C(NCc1coc(-c2cccs2)n1)c1cnc2ccccc2n1,test_scaffolds
+COC(=O)COc1cc(C)nc2c(C)ccc(F)c12,test_scaffolds
+Nc1c(NCc2ccc(F)cc2)ncnc1Nc1cccnc1,test_scaffolds
+Cc1ccc2nc(C3CCCN3C(=O)CCCn3cncn3)[nH]c2c1,test_scaffolds
+CCOC(=O)C(C)(C)N(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
+O=C1CCC(NC(=O)Nc2ccc(F)cc2F)CN1,test_scaffolds
+O=C(NCCc1ccc(F)cc1)c1cc2cccnn2n1,test_scaffolds
+CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
+COc1ccccc1CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
+Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c(C)c1,test_scaffolds
+NC(=O)COC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
+CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
+CCc1nn2c(ncc3c(=O)n(CC)ccc32)c1-c1ccccc1,test_scaffolds
+COc1cc2nc(CN3CC(C)OCC3C)[nH]c(=O)c2cc1OC,test_scaffolds
+Cc1nnc(O)c2c1nnn2Cc1ccccc1F,test_scaffolds
+CC(c1ccco1)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2,test_scaffolds
+C1CCOC2(CCC3(CC2)OCCCCO3)OC1,test_scaffolds
+CCn1nc(C)c2ccn(CC(=O)NCC(C)C)c(=O)c21,test_scaffolds
+COCc1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
+O=C(NC1CCCC1)c1ccc(=O)n(-c2ccccc2)n1,test_scaffolds
+Cc1nnc(SCC(=O)N(C2CCCC2)C2CC2)n1N,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1cc(C)cc(OC)c1,test_scaffolds
+CSc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
+CCc1nc(CNC(=O)NC2CCSc3ccccc32)cs1,test_scaffolds
+COc1ccc(NC(=O)c2noc3c2CCCC3)c(OC)c1,test_scaffolds
+Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O,test_scaffolds
+Fc1cccc(Cc2noc(CN3CCOCC3)n2)c1,test_scaffolds
+Cc1onc(-c2ccccc2)c1C(=O)NC1CCCc2ccccc21,test_scaffolds
+Cc1ccoc1C(=O)N1CCCC1c1ccncc1,test_scaffolds
+Cc1cccc(OCC2CCCN(C(=O)c3ccncc3)C2)c1,test_scaffolds
+Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)n1,test_scaffolds
+CCC(C)c1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
+COCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
+CN(C(=O)CCc1ccc(Br)cc1)c1cn[nH]c1,test_scaffolds
+Cc1cccc(OCCN(C)Cc2cc(=O)oc3cc(O)ccc23)c1,test_scaffolds
+Cc1ccc(CCNC(=O)c2ccc(Br)c(O)c2)cn1,test_scaffolds
+CCN(Cc1ccoc1)C(=O)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
+Cc1ccc2nc(C)c(C(=O)Nc3cccc(O)c3)cc2c1,test_scaffolds
+NC(=O)CC1=CN=C2C=CC(OCc3ccccc3)=CC12,test_scaffolds
+CCc1noc(CN(C)C(=O)c2ccc(Oc3ccncc3)cc2)n1,test_scaffolds
+COc1cc(C#N)ccc1OCCOc1ccccc1C,test_scaffolds
+O=C(CCCC1CCCC1)NC1c2ccccc2CC1O,test_scaffolds
+Cc1ncc(CNc2ccc(-c3nnco3)cc2)s1,test_scaffolds
+CCn1c(=O)oc2cc(-c3noc(COc4ccccc4)n3)ccc21,test_scaffolds
+COC(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
+CCc1cnc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
+Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,test_scaffolds
+Cc1sc(-c2ccco2)nc1C(=O)NCC(C)O,test_scaffolds
+CS(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
+O=C(CC1NC(=O)c2ccccc21)NCc1cc(-c2ccco2)on1,test_scaffolds
+O=C(Cn1cccnc1=O)N1CCOC(c2ccc(Cl)cc2)C1,test_scaffolds
+CCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
+CCCCN(CC)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
+O=C(CSc1ncn[nH]1)NC(c1ccc(F)cc1)c1cccs1,test_scaffolds
+C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,test_scaffolds
+Cc1nnc(-c2cc(NC(=O)c3cccc4[nH]ccc34)c(C)s2)o1,test_scaffolds
+C=CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
+Cc1noc(CNc2cccc(S(=O)(=O)N3CCCC3)c2)n1,test_scaffolds
+O=C(Cc1ccc2c(c1)CCC2)Nc1cccnc1,test_scaffolds
+CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
+Cc1ccc(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
+N#Cc1ccccc1Cn1cnc2cc3c(cc21)OCO3,test_scaffolds
+Cc1ccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1F,test_scaffolds
+Cc1ccc2c(c1)C(CC(=O)NCCn1nnc3ccccc31)C(=O)N2,test_scaffolds
+N#Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
+Cc1cc(C(=O)NCC2COC3(CCCCC3)O2)c(C)o1,test_scaffolds
+CC(Cn1cncn1)NC(=O)Nc1cc(F)c(F)cc1F,test_scaffolds
+CNC(=O)NCC(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
+N#Cc1nnn(-c2ccc(Cl)c(Cl)c2)c1-c1ccco1,test_scaffolds
+Cc1cc(C(=O)NC(C(=O)Nc2cc[nH]n2)c2ccccc2)c(C)o1,test_scaffolds
+CCc1cccc(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
+Cc1nc(Cc2ccccc2)sc1C(=O)N1CCOCC1,test_scaffolds
+Nc1ccc(F)c(C(=O)NCCC2CCCC2)c1,test_scaffolds
+O=C(COc1cccc(-n2cncn2)c1)Nc1cccc(Cl)c1,test_scaffolds
+c1coc(-c2noc(CNCc3cccnc3-n3cncn3)n2)c1,test_scaffolds
+Cc1ccc(NC(=O)C2COCCO2)cc1C(=O)NC(C)C,test_scaffolds
+O=c1nc(Nc2ccccc2Oc2ccccc2)cn[nH]1,test_scaffolds
+O=C(OCc1nc2ccccc2s1)c1cnccn1,test_scaffolds
+CCCc1nnc(NC(=O)c2cc(NC(=O)CC)ccc2O)s1,test_scaffolds
+O=C1CCC2(CCOC2)CN1CCc1c(F)cccc1Cl,test_scaffolds
+O=C(c1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,test_scaffolds
+O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCCO,test_scaffolds
+CN1C(=O)COc2ccc(-c3ncc(N)cn3)cc21,test_scaffolds
+Cc1cc(C)c(CNC(=O)c2cc(C)n(C)c2C)c(=O)[nH]1,test_scaffolds
+Clc1ccc(-n2cc(CN3CCC4(C3)OCCO4)cn2)cc1,test_scaffolds
+COc1ccc(C(C)NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
+CCn1ncnc1C(C)NC(=O)c1nc(C(C)C)cs1,test_scaffolds
+CCCC(=O)NC(C)Cn1c(C(F)(F)F)cc2cccnc21,test_scaffolds
+CN(Cc1nc(C(F)(F)F)cs1)C(=O)CSc1ccncc1,test_scaffolds
+CCc1nc(COc2ccccc2C(O)CC)no1,test_scaffolds
+Cc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1Br,test_scaffolds
+Cc1cccc(N2CC(C(=O)N(C)Cc3ccsc3)CC2=O)c1C,test_scaffolds
+CSc1ccccc1NC(=O)CN(C)C(=O)C1CC=CC1,test_scaffolds
+CCn1c(CNC(=O)Cc2c[nH]c3ccccc23)nc2ccccc21,test_scaffolds
+CC(C)n1c(=O)oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21,test_scaffolds
+COC(=O)c1cc(CN(C)Cc2nnnn2C2CC2)oc1C,test_scaffolds
+COCC(=O)N1CCC(CO)(CCc2ccccc2)CC1,test_scaffolds
+NC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
+CC(C)(C)Oc1cc(CNC(=O)c2n[nH]c3c2CCC3)ccn1,test_scaffolds
+CC(=O)Nc1nc(CSc2nncs2)cs1,test_scaffolds
+Cc1cc(C)n(C2CCCN(C(=O)Cc3noc4ccccc34)C2)n1,test_scaffolds
+CCC(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
+O=C(c1n[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
+COc1cccc(C(=O)NCC(C)N2CCc3ccccc32)c1F,test_scaffolds
+COCC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
+CC(O)CNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
+c1ccc(-c2cc(CNc3cccnc3)c3nnnn3c2)cc1,test_scaffolds
+Cc1noc(C2CCN(C(=O)c3ccc4ccccc4c3O)CC2)n1,test_scaffolds
+CCOc1cccc(C(O)CCC2OCCO2)c1,test_scaffolds
+O=C(Cc1ccc[nH]1)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
+CN(Cc1ccncc1)C(=O)Nc1cccc2ccccc12,test_scaffolds
+Cc1cnc(C(=O)N2CC3CN(c4ccccc4)C(=O)C3C2)cn1,test_scaffolds
+CC1CCC(C(C)C)C(NC(=O)c2ccc(=O)[nH]c2)C1,test_scaffolds
+COCc1cc(CN(C)C(=O)c2cnc(N3CCOCC3)nc2)n[nH]1,test_scaffolds
+CC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
+Nc1ccc2c(c1)N(C(=O)CCc1ccccc1)CCO2,test_scaffolds
+CC1(C(=O)NCc2ccccc2)CCCN(S(C)(=O)=O)C1,test_scaffolds
+CCOc1cc(C)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
+Cc1cc(C)n(-c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)n1,test_scaffolds
+Nc1cc(NC(=O)C2CCCCC2)ccc1Cl,test_scaffolds
+O=C(NCc1ccnc(OC2CCC2)c1)c1cc(Cl)ccc1F,test_scaffolds
+O=C(CCN1CCOCC1C1CC1)Nc1cccc(F)c1,test_scaffolds
+CCC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
+N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
+CC(C)(C)c1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
+CCn1nc(C)c(CCNC(=O)c2cc(C(C)C)on2)c1C,test_scaffolds
+Cc1ccc(CN(C)C(=O)Cc2c(C)nn(C(F)F)c2C)s1,test_scaffolds
+CCc1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
+COc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
+Cc1cccc(N(CCC#N)C(=O)CN2CCOC(C)(C)C2)c1C,test_scaffolds
+Cc1nc(C)n(CC2CCCCN2Cc2nc3c(F)cccc3[nH]2)n1,test_scaffolds
+COc1ccc(CCCC(=O)Nc2ccccn2)cc1,test_scaffolds
+Cc1cccc(CN2CCN(C(=O)Cc3cc(C)no3)CC2)c1,test_scaffolds
+N#Cc1ccc(OCC(=O)NCc2cccs2)c(Cl)c1,test_scaffolds
+CCOC(=O)Cn1nc2c(cnc3ccc(Cl)cc32)c1O,test_scaffolds
+Cc1cc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)on1,test_scaffolds
+Cn1cccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)c1=O,test_scaffolds
+CCc1onc(C)c1NC(=O)NCC1Cc2ccccc2O1,test_scaffolds
+COCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
+COc1cc(NC(C)c2nc3c(s2)CCCC3)ncn1,test_scaffolds
+CCc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
+CN(C)S(=O)(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
+O=C(Cc1n[nH]c(-c2cccnc2)n1)NCCc1cccs1,test_scaffolds
+CC(=O)Nc1ccc(F)c(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
+Cc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccccc1,test_scaffolds
+CC1(C)CCCN(C(=O)c2cccc(-n3cnnn3)c2)c2ccccc21,test_scaffolds
+O=C(Cc1c[nH]c2ncccc12)N1CCCc2cccc(O)c21,test_scaffolds
+NC(=O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
+Nc1cccc2ccnc(C(=O)NCC3CCCO3)c12,test_scaffolds
+CCOCCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
+CCC(=O)Nc1ccc(-c2csc(CC)n2)cc1,test_scaffolds
+CC1CN(C(=O)NCc2cccc(Cn3cccn3)c2)c2ccccc21,test_scaffolds
+CCC(C)NC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
+C#CCN1CCN(Cc2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
+CN(C)C(=O)c1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
+Cc1nc(CCOc2ccc(F)cc2Cl)nc(C)c1N,test_scaffolds
+O=C(CCOc1ccccc1F)Nc1ccc(F)cc1,test_scaffolds
+COc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,test_scaffolds
+FC(F)(F)Oc1ccc(CNc2ncccn2)cc1,test_scaffolds
+CCc1onc(C)c1NC(=O)NCc1ccccc1OC(C)(C)C,test_scaffolds
+Nc1nc(C(=O)NC2CCSc3ccccc32)n[nH]1,test_scaffolds
+O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(OC(F)F)c1,test_scaffolds
+CC(C)CNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
+COc1ccc2[nH]cc(CCNC(=O)CCN3CCCC3=O)c2c1,test_scaffolds
+Fc1cc(F)c(CN2CCN(CC(F)F)CC2)cc1F,test_scaffolds
+CN(C)C(=O)COc1cc(C(=O)NCc2cccnc2)nn1C,test_scaffolds
+Cc1cccc(OCC(=O)Nc2nnc(-c3csc(C)n3)o2)c1,test_scaffolds
+Cn1nc(C(=O)NCCc2cccc(Cl)c2)c(=O)c2ccccc21,test_scaffolds
+CNC(=O)c1cccn1-c1ccsc1C(=O)OC,test_scaffolds
+CC(C)(C)n1nc(C(=O)N2CC(=O)Nc3ccccc32)cc1C1CC1,test_scaffolds
+Cc1nc(-c2ccccc2)sc1CNC(=O)C1CC=CC1,test_scaffolds
+COC(=O)Nc1cccc(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
+O=C(CN1CCOCC1)c1cc(F)cc2c1OCCCC2,test_scaffolds
+N#Cc1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCC2,test_scaffolds
+CCCCc1nnc(NC(=O)c2cccc(OC)c2F)s1,test_scaffolds
+Cc1cccc2c1cnn2CCCNC(=O)c1cccnc1,test_scaffolds
+COc1ccccc1OC(=O)C(C)c1ccsc1,test_scaffolds
+CSc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
+O=C(Nc1ccc2c(c1)COC2)c1cnc(-c2ncccn2)s1,test_scaffolds
+Cc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1,test_scaffolds
+Cc1nc(Cn2nc(-c3cccs3)c3ccccc3c2=O)oc1C,test_scaffolds
+CN(C)c1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
+COC(=O)C1CCCN1Cc1noc(CC(C)C)n1,test_scaffolds
+CCc1ccccc1NC(=O)CNS(=O)(=O)N1CCCCCC1,test_scaffolds
+O=S(c1ccc(F)cc1)c1cccc2cccnc12,test_scaffolds
+CC(=O)NCCNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
+C=CCNC(=O)CCn1c(=O)cc(C(F)F)c2cn(CC)nc21,test_scaffolds
+CCOc1ccc(Cl)cc1NCc1ccnn1C,test_scaffolds
+N#Cc1cccnc1NCCNc1cccc2ccccc12,test_scaffolds
+CCCCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
+COc1ccc2nc(NC(=O)Cn3c(C)cc(C)nc3=O)sc2c1,test_scaffolds
+COCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C,test_scaffolds
+CCc1ccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)cc1,test_scaffolds
+O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1,test_scaffolds
+CCOC(=O)c1sc2ncnc(NCc3ccncc3)c2c1C,test_scaffolds
+CS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
+Cc1nccn1-c1ncccc1CNC(=O)CCC(=O)c1ccccc1,test_scaffolds
+Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccccc1,test_scaffolds
+O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCOCC1,test_scaffolds
+Cn1ccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21,test_scaffolds
+Cc1nc2c(s1)CN(S(=O)(=O)c1c(C)n[nH]c1C)CC2,test_scaffolds
+O=C(NCc1coc(-c2ccccc2)n1)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
+Cc1cccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1C,test_scaffolds
+CC(C(=O)c1c[nH]c2ccccc12)N1CCOC(C)(C)C1,test_scaffolds
+CCOc1ccc(-c2noc(CN3CC(C)OCC3C)n2)cc1,test_scaffolds
+Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1ccncc1,test_scaffolds
+CCn1cc(Nc2cc3ccccc3c(=O)[nH]2)cn1,test_scaffolds
+CNC(=O)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1,test_scaffolds
+Cc1nc(C)c(C(=O)NCC2CC23CCc2ccccc23)o1,test_scaffolds
+COC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
+CCOC(=O)C1CCCN1C(=O)c1cccn1C,test_scaffolds
+CN(c1ccc(Cl)cn1)S(=O)(=O)Cc1cc(C#N)ccc1F,test_scaffolds
+O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(Cl)cc1,test_scaffolds
+COC(=O)c1nc(NC(=O)c2ccc(-c3nc(C)no3)cc2)n[nH]1,test_scaffolds
+Cc1cc(C(N)=O)c2ccc(Cl)c(Cl)c2n1,test_scaffolds
+COc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)c(O)c1,test_scaffolds
+Cc1ccc(C(=O)NCCNC(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
+C#Cc1cccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c1,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
+Cc1nn(C)c(C)c1NC(=O)N1Cc2ccccc2C1,test_scaffolds
+N#CCOc1cccc(CC(=O)NCc2ccccc2F)c1,test_scaffolds
+O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1cccc(F)c1,test_scaffolds
+O=C(NC1C2CC3CC(C2)CC1C3)N(CCO)C1CC1,test_scaffolds
+COc1ccc(CCNC(=O)Nc2ccc(C)c(C(N)=O)c2)cc1,test_scaffolds
+Cc1sc(CCO)nc1-c1ccc(Br)cc1,test_scaffolds
+CC(COc1ccccc1C(F)(F)F)NC(=O)c1cccn1C,test_scaffolds
+O=S(=O)(c1cn[nH]c1)N1CCSc2ccccc21,test_scaffolds
+Cc1nnc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)s1,test_scaffolds
+COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1,test_scaffolds
+CCN1CC(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1=O,test_scaffolds
+N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl,test_scaffolds
+CN(CC1CC1)S(=O)(=O)c1c(F)cccc1F,test_scaffolds
+COC(=O)c1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
+Nc1nc(N2CCCCC2)[nH]c(=O)c1Br,test_scaffolds
+Cc1ccc(-c2noc(-c3cc(C)c(C)n(C)c3=O)n2)nn1,test_scaffolds
+Cc1cc(C)c(CNC(=O)NCc2cccnc2OC(C)C)c(=O)[nH]1,test_scaffolds
+CC(=O)Nc1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
+Cc1ccc(-c2nc(CNC(=O)C3CC4CCC3O4)co2)cc1,test_scaffolds
+CC(=O)Nc1nc(C(=O)N2CCCCCC2c2cccn2C)cs1,test_scaffolds
+Cc1cccc(OC(F)F)c1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
+CC(=O)NCc1cccc(CNC(=O)C(O)c2ccccc2)c1,test_scaffolds
+N#Cc1cccc(S(=O)(=O)NCCCCc2ccccc2)c1,test_scaffolds
+COC(=O)c1coc(C(=O)N(C)C(C)Cc2cccs2)c1,test_scaffolds
+CNC(=O)C(C)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
+O=C(NCc1ccccc1Br)c1ccc[nH]1,test_scaffolds
+Cc1ccc(-n2c(N)cc(=O)nc2SCC(N)=O)cc1C,test_scaffolds
+COc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1F,test_scaffolds
+COc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1,test_scaffolds
+COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC,test_scaffolds
+CCOc1ccccc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
+O=C(Cc1ccsc1)N1CCC(c2ccncc2)CC1,test_scaffolds
+COCCNC(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
+CC1CCc2sc(C(=O)NCc3nc4ccccc4[nH]3)cc2C1,test_scaffolds
+Cc1cccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)c1,test_scaffolds
+Cc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)c2ncccc2c1,test_scaffolds
+COc1cc2ncn(-c3cccc(N)c3)c2cc1OC,test_scaffolds
+COc1ccccc1N(C)C(=O)c1c(C)noc1C,test_scaffolds
+COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12,test_scaffolds
+CC(=O)Nc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
+O=C(NCc1cnn(-c2ccccc2)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
+CCS(=O)(=O)N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1,test_scaffolds
+CC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
+CCC(NC(=O)Cc1cccc(OCC#N)c1)c1cccc(Cl)c1,test_scaffolds
+Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)cc1,test_scaffolds
+Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
+COc1ccc2nc(-c3cccc(F)c3)[nH]c(=O)c2c1,test_scaffolds
+CCn1nc(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)ccc1=O,test_scaffolds
+CCNC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
+CCOC(=O)c1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
+CCc1nnc(NC(=O)c2cc(C)c(CC)s2)s1,test_scaffolds
+CCCc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1,test_scaffolds
+Cc1nc(CNC(=O)c2cc(C3CC3)[nH]n2)cs1,test_scaffolds
+COC(=O)C1(N(C)C(=O)c2ccc(=O)n(C)c2)CCCCC1,test_scaffolds
+CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
+CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1CCCCC1,test_scaffolds
+CCn1nc(C)cc1NC(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
+CCc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
+CCCc1nnc(NC(=O)c2cccc(NC(=O)CC)c2)s1,test_scaffolds
+N#Cc1cnc2scc(Br)c2c1Br,test_scaffolds
+C=CCOC1CC2C(=O)N3CCN(C(=O)CO)CC3C(=O)N2C1,test_scaffolds
+COc1ccccc1NCC(=O)NCc1ccc(-c2ccn[nH]2)cc1,test_scaffolds
+CC(=O)Nc1cccc(-c2cnn3cccnc23)c1,test_scaffolds
+CCOc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
+O=C(c1ccnc(OC2CCC2)c1)N1CCCC1C1CCC1,test_scaffolds
+COC(C)(C)CC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
+Cn1c(=O)n(CCCOc2ccc(F)cc2)c2cncnc21,test_scaffolds
+CC(Nc1ccc2nnnn2n1)c1cc2ccccc2o1,test_scaffolds
+CC1CC(C)(C)C(CNC(=O)C2CC2)C1NC(=O)C1CC1,test_scaffolds
+Cc1nc(CNc2nc3c(s2)c(C)nn3C)no1,test_scaffolds
+OCc1ccc(OCCc2ccc(F)c(F)c2)cn1,test_scaffolds
+CC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
+Cc1nnc2n1CC(NC(=O)c1cnn3cccnc13)CC2,test_scaffolds
+COc1ccc(C(=O)NCCc2cccs2)c(OC)c1OC,test_scaffolds
+CC1CN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC(C)O1,test_scaffolds
+COc1cccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)c1OC,test_scaffolds
+COc1ccc(C)cc1NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
+CCCn1nccc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
+Cc1occc1C(=O)Nc1ccnc(OC2CCOC2)c1,test_scaffolds
+Cc1nc(CNC(=O)c2nc(C(C)C)ncc2Cl)cs1,test_scaffolds
+CCOC(=O)c1nc(-c2cc(C)cc(C)c2)cs1,test_scaffolds
+CCCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
+COc1ccc2c(c1)CCCN2C(=O)c1cccc(C#N)c1,test_scaffolds
+Cc1cc(F)ccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
+O=C(NCc1ccc(F)cc1)c1ncc(-c2ccccc2)o1,test_scaffolds
+COc1ccc(NC(=O)Cc2ccccc2Cl)cc1-n1cnnn1,test_scaffolds
+COc1cccc(NC(=O)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
+CCC(=O)N(C)c1ccccc1C(=O)Nc1c(CC)noc1C,test_scaffolds
+CCc1nc(C)c(C(=O)NCc2cc(-c3ccc(OC)cc3)no2)o1,test_scaffolds
+CS(=O)(=O)NC1CCN(C(=O)c2ccc[nH]2)C1Cc1ccccc1,test_scaffolds
+CCOC(=O)C(Cc1nc2cc(OC)ccc2o1)NC,test_scaffolds
+CCc1nc(C2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)no1,test_scaffolds
+Cc1c(C(=O)N2CCCC2)oc2c1C(O)CC(C)(C)C2,test_scaffolds
+CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
+CCOC(=O)c1ccc(CNC(=O)c2cc(C)n[nH]2)o1,test_scaffolds
+O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C(F)(F)F,test_scaffolds
+COc1ccc(C)cc1NC(=O)CCOc1ccccc1OC,test_scaffolds
+CC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
+O=C(CNS(=O)(=O)Cc1ccccc1)NCc1ccccc1,test_scaffolds
+COc1ccc(C(=O)COC(=O)c2c(C)oc(C)c2C)c(OC)c1,test_scaffolds
+O=C(Nc1nccs1)c1ccc(=O)n(Cc2ccc(F)cc2)n1,test_scaffolds
+O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
+Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)no1,test_scaffolds
+CC(C)Cc1nnc(NC(=O)c2ccccc2OCC(N)=O)s1,test_scaffolds
+CCOc1ncccc1CNC(=O)C1CCCCn2nnnc21,test_scaffolds
+COc1ccc2oc(C)c(C(=O)Nc3ccc(C#N)cc3)c2c1,test_scaffolds
+NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cc(F)ccc3F)cc12,test_scaffolds
+CC(=O)c1cc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n(C)c1,test_scaffolds
+Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc2nncn2c1,test_scaffolds
+CN(CCc1ccccc1)C(=O)Cn1cc(C(N)=O)c2ccccc21,test_scaffolds
+CC1CN(CC(=O)Nc2ccc(F)cc2Cl)CC(C)O1,test_scaffolds
+CCc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1,test_scaffolds
+CN1CC(NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1=O,test_scaffolds
+CC(=O)Nc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1F,test_scaffolds
+CCc1noc(CC)c1CNC(=O)c1ncoc1C1CCCO1,test_scaffolds
+C#CCN1CCN(C(C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
+C#CCN1CCN(CC(=O)N(CCC#N)c2ccc(C)c(C)c2)CC1,test_scaffolds
+COc1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
+Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1C(C)C,test_scaffolds
+Cc1cc2c(F)ccc(C)c2nc1N1CCC(CO)C(O)C1,test_scaffolds
+CN(CC(=O)Oc1ccc(Cl)cc1)C(=O)c1ccccc1,test_scaffolds
+CN(CCCOc1ccc(Cl)cc1)C(=O)c1nccnc1N,test_scaffolds
+CNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
+COc1cccc(CNC(=O)Cc2c(C)n[nH]c2C)c1,test_scaffolds
+Cc1ccc(C#N)c(N2CCOC3CCCCC32)c1,test_scaffolds
+CC1CN(C(=O)CCCc2nc(C(C)C)no2)CC(C)O1,test_scaffolds
+COC(=O)c1c(SC2CCCCNC2=O)nc(=O)[nH]c1C,test_scaffolds
+COc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,test_scaffolds
+O=C(NCCCNC(=O)C1CCC1)NC1CCCc2ccccc21,test_scaffolds
+COCCCn1ccc(NC(=O)N2CCCC(C(C)C)CC2)n1,test_scaffolds
+CN(C)c1cccc(C(=O)OCc2nc(-c3ccsc3)no2)c1,test_scaffolds
+Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(O)c1,test_scaffolds
+COC(=O)C1CC(NC(=O)Cn2ncc3ccccc32)CN1C,test_scaffolds
+O=C(NCc1nnc2n1CCCCC2)C1CC(=O)N(C2CC2)C1,test_scaffolds
+CC(C(=O)N1CCCC1)N1CCN(C(=O)CCc2ccccn2)CC1,test_scaffolds
+O=C(CCc1ccc(Cl)cc1)NCCn1cccn1,test_scaffolds
+Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c1,test_scaffolds
+CCn1c(C(CC(C)C)NC(=O)C2CC2)nc2cccnc21,test_scaffolds
+Cn1cc(CNC(=O)c2ccn(COc3ccccc3)n2)cn1,test_scaffolds
+CC1CCCC(N(C)C(=O)c2ccc(Cn3ccnc3)cc2)C1,test_scaffolds
+CCN(Cc1ccccc1C)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
+Cc1nc(C(=O)NCc2cn3cc(Cl)ccc3n2)cs1,test_scaffolds
+Cc1ccc(NC(=O)NC2(C)CCC(C)CC2)cc1S(C)(=O)=O,test_scaffolds
+O=C(CN1CCc2sccc2C1)Nc1cccnc1N1CCCC1,test_scaffolds
+C=CCCCN(C)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
+CCN(CC)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
+CCOc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,test_scaffolds
+O=c1c(-c2ccc(Cl)cc2)c(N2CCCC2)c1=O,test_scaffolds
+CCOc1ccccc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
+CC(C)(CN1CCCCCC1=O)C(O)C(=O)NC1CCCCC1,test_scaffolds
+CN(C)c1ncc(-c2nc3cnccn3c2NC(C)(C)C)cn1,test_scaffolds
+Cc1nc(C(=O)NCC#CCOc2ccc(F)cc2F)cs1,test_scaffolds
+CCSc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
+C=CCN1CCC2(CCCN(C(=O)c3ccsc3)C2)C1=O,test_scaffolds
+CCOC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F,test_scaffolds
+COC(=O)C(OC(=O)c1cccnc1)c1ccccc1Cl,test_scaffolds
+COc1ccc(Br)c(C(=O)NCc2cscn2)c1,test_scaffolds
+CCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
+CCc1cccc(NC(=O)NCCc2cccc(C(=O)NC)c2)c1,test_scaffolds
+Cc1cc(Br)cc(C)c1NC(=O)C1COCCO1,test_scaffolds
+Cc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
+Cc1ccccc1OCCN(C)C(=O)CNC(=O)C1CCCC1,test_scaffolds
+COc1ccc(CCNC(=O)N2CCCC(c3nncn3C)C2)cc1,test_scaffolds
+CCOC(=O)C(O)Cc1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
+CC(NS(=O)(=O)c1ccc(N)cc1Br)C1CC1,test_scaffolds
+CC(=O)c1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1C,test_scaffolds
+Nc1ccn(CCN2C(=O)Cc3ccc(Cl)cc32)n1,test_scaffolds
+O=C1NC(c2cccc3c2OCCCO3)Nc2ncccc21,test_scaffolds
+Cc1ccc(CCCC(=O)Nc2cccc(CO)n2)cc1,test_scaffolds
+CN(Cc1ccccc1)C(=O)CC1NCCNC1=O,test_scaffolds
+COc1cc(CC(=O)NCc2ccccc2F)cc(OC)c1OC,test_scaffolds
+O=C1NCCNC1Cc1cccc(C(F)(F)F)c1,test_scaffolds
+O=C1CCCN1c1ccc(OCc2cc(-c3cccs3)on2)cc1,test_scaffolds
+CNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
+CC1(C)CC1C(=O)NCc1cc(F)ccc1C(F)(F)F,test_scaffolds
+Cc1cc(OC(=O)CSc2nncn2C(C)C)ccc1Cl,test_scaffolds
+CCc1nc2n(n1)CCCC2NC(=O)CNC(C)=O,test_scaffolds
+COCCn1ccc2cc(NC(=O)c3cccs3)ccc21,test_scaffolds
+CC(=O)N1CCCc2cc(NC(=O)Cc3cccc(F)c3F)ccc21,test_scaffolds
+O=C(c1ccsc1)N1CCCC(c2nnc(-c3ccsc3)o2)C1,test_scaffolds
+Cc1ccsc1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1,test_scaffolds
+N#Cc1ccccc1Cn1nc(-c2ccco2)n(C2CC2)c1=O,test_scaffolds
+Cc1ccc(C)c(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
+CC(=O)N(C)CCc1nc(-c2ccc(NC(N)=O)cc2)cs1,test_scaffolds
+Cc1ccc(-n2cc(C3=CCN(CCn4cccn4)CC3)cn2)c(C)c1,test_scaffolds
+O=C1CCC(COC(=O)c2ccc(OCC(F)(F)F)nc2)N1,test_scaffolds
+O=C(Cc1ccccc1F)Nc1nc2ccccc2[nH]1,test_scaffolds
+O=C(NCCc1nc[nH]n1)Nc1ccc(Cl)cc1-n1cccc1,test_scaffolds
+O=c1c(=CC=Cc2ccccc2)sc2nc(-c3ccncc3)nn12,test_scaffolds
+Cc1csc(CNC(=O)N(C)Cc2ccc(S(C)=O)cc2)n1,test_scaffolds
+COc1ccc(OC)c(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
+CCC(=O)c1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
+O=S(=O)(c1ccccc1F)N1CCN(CC2CCOCC2)CC1,test_scaffolds
+CC1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1,test_scaffolds
+Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
+N#Cc1cc(Nc2nc(-c3ccccc3)cc3n[nH]c(=O)n23)ccc1F,test_scaffolds
+Cc1cc(NC(=O)C2CCN(c3cc(F)cc(F)c3)C2=O)no1,test_scaffolds
+Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccccc2)c1=O,test_scaffolds
+CCCS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
+CC(C)CC(C(=O)NCc1ccccc1F)N1CCCCC1=O,test_scaffolds
+COCCN(Cc1ccccc1)S(=O)(=O)N1CCOC(C)C1,test_scaffolds
+CCc1nn(C)cc1CNC(=O)Nc1ccc2nn(C(C)C)cc2c1,test_scaffolds
+COc1c(C)cc(C)cc1-c1csc2nnc(C#N)n12,test_scaffolds
+CC(c1ccncc1)N(C)C(=O)C1CN(Cc2ccccc2)CCO1,test_scaffolds
+COC(=O)c1cc(-c2ccc(O)c3ncccc23)on1,test_scaffolds
+CC(C(=O)Oc1ccccc1F)c1ccsc1,test_scaffolds
+Cc1cc(C(C)C)nc(CCOc2cccc(N)c2)n1,test_scaffolds
+COc1ccc(OC)c(COC(=O)c2ccc(OC)nc2)c1,test_scaffolds
+Cc1nc(C(=O)NCCc2ccccc2)nn1-c1ccc(F)cc1,test_scaffolds
+COC(=O)C(c1ccccc1)N(C)C(=O)Cc1cccc(OC)c1,test_scaffolds
+COc1ccc(-c2c(CO)nnn2-c2nc(C)cs2)cc1,test_scaffolds
+Cc1sc2ncnc(SCCC(=O)Nc3cccnc3)c2c1C,test_scaffolds
+O=C(NC(c1cccnc1)C(F)(F)F)c1n[nH]cc1Cl,test_scaffolds
+CC(C)(C)c1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
+Cc1cnn(C2CCCN(C(=O)Cc3n[nH]c4ccccc34)C2)c1,test_scaffolds
+CCC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
+O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1,test_scaffolds
+CC(C)N(C(=O)CSc1ccccc1F)C1CCC1,test_scaffolds
+CCN(CC(C)C#N)C(=O)c1c[nH]c2nccc(Cl)c12,test_scaffolds
+COCc1ccccc1CNC(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
+CN(c1ccccc1)C1CCN(C(=O)CCCNC(=O)C2CC2)CC1,test_scaffolds
+Cc1noc(COC(=O)C2(c3ccccc3)CCC2)n1,test_scaffolds
+CCC(C)(C)NC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
+CC(=O)c1cccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
+Cc1ccc(O)c2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
+CCc1ccc(-n2c(-c3cnccn3)n[nH]c2=O)cc1,test_scaffolds
+CCCCc1ccc(NC(=O)c2cnc(CC)nc2N)cc1,test_scaffolds
+Cn1cnnc1C1CCCN(Cc2nc(-c3ccccc3)cs2)C1,test_scaffolds
+Cc1ccc(CCNC(=O)NC2(c3ccccc3)CCCC2)cn1,test_scaffolds
+CC(C)CNC(=O)C1CC2CN(Cc3ccc(F)cc3)CC1O2,test_scaffolds
+COc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1OC,test_scaffolds
+CC(NC(=O)c1c[nH]c2cccc(F)c12)C(=O)N1CCCCC1C,test_scaffolds
+CC1Cc2ccccc2N1CC(=O)N1CCc2sccc2C1,test_scaffolds
+CCN(CC)c1nc(C)cc(C(=O)N2CCCCC2C)n1,test_scaffolds
+Cn1cc(Cl)c(CN(Cc2cccnc2)Cc2ccsc2)n1,test_scaffolds
+CC1CCCCC1OCCN1CCn2c(nnc2C2CC2)C1,test_scaffolds
+CC1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC(C)(C)O1,test_scaffolds
+Cc1ccc(C)c(OCC(=O)N2CCC(O)CC2)c1C,test_scaffolds
+COc1ccccc1OC1CN(C(=O)CCCn2cncn2)C1,test_scaffolds
+Clc1ccccc1CCNCc1ncc(-c2ccc[nH]2)s1,test_scaffolds
+CC1(CNC(=O)NCC2(O)CCOC2)CCCCCC1,test_scaffolds
+CCC(C(=O)NCc1nc2c(C)cccc2o1)n1cccn1,test_scaffolds
+CCCC1CN(C(=O)CCCOc2ccc(F)cc2)CCO1,test_scaffolds
+Fc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
+CC(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
+CC(c1cccc(Cl)c1)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
+O=C(c1ccco1)N1CCNC(c2nc3ccccc3[nH]2)C1,test_scaffolds
+CCOc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
+CC(Cc1cccs1)NC(=O)c1ccc(F)cc1,test_scaffolds
+O=C(Cc1cccc(F)c1)NCc1ccc(F)cc1,test_scaffolds
+Cc1noc(C)c1C(=O)Nc1cccc(-c2nnco2)c1,test_scaffolds
+OCc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
+CC(=O)c1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
+CN1CCCN(C(=O)Cc2ccccc2)c2nc3ccccc3nc21,test_scaffolds
+Cc1cccc(C2CCN(C(=O)c3cccnc3)CC2)n1,test_scaffolds
+O=C(Cc1c(F)cccc1Cl)NCCCc1nnc2ccccn12,test_scaffolds
+O=C(CC1C2CN(c3ncccn3)CC12)Nc1cccnc1,test_scaffolds
+Cc1n[nH]c2ncc(C(=O)NCc3ccccc3COC(C)C)cc12,test_scaffolds
+O=C(NCCc1nccs1)NC(c1ccccc1)c1ccncc1,test_scaffolds
+CS(=O)(=O)N1CCN(C2(C#N)CCCC2)CC1,test_scaffolds
+O=C(CC1CCCCC1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
+NC(=O)c1cccnc1NCCOc1ccc(F)cc1F,test_scaffolds
+Cc1ccc(N2CC(C(=O)Nc3cccc(C(N)=O)c3)CC2=O)cc1,test_scaffolds
+CNS(=O)(=O)c1ccc(CCC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
+O=C(C1CCCCC1)N1CCCC(c2nncn2C2CC2)C1,test_scaffolds
+N#Cc1cccc(NC(=O)NCC(CCO)c2ccccc2)c1,test_scaffolds
+CC(C)(C)CC(=O)NCCNC(=O)c1cnn2c1SCC2,test_scaffolds
+Cc1ccc(C(=O)CCC(=O)OCc2ccc3c(c2)OCO3)cc1,test_scaffolds
+COC(=O)CNC(=O)c1ccc2ccn(Cc3ccccc3)c2c1,test_scaffolds
+CC(C)c1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
+CCNC(=O)c1cccc(NCc2ccnn2C)c1,test_scaffolds
+Cc1cc(C(=O)Nc2ccc3c(c2)COC3)c2ccc(F)cc2n1,test_scaffolds
+CCc1onc(C)c1NC(=O)CCc1nc(C(C)(C)C)no1,test_scaffolds
+CCc1nc(C2CCCN(c3nc4c(cnn4C)c(=O)[nH]3)C2)no1,test_scaffolds
+CC(=O)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
+CCCOc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
+COCCOc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
+NC(=O)CCN(Cc1ccccc1)C(=O)c1ccc[nH]1,test_scaffolds
+O=C(OCCN1CCOCC1)c1cc2ccccc2o1,test_scaffolds
+Nc1ccccc1-n1c(N)nc2cc(C(F)(F)F)ccc21,test_scaffolds
+CCC(CC)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
+CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C)CC3)c2)nc1,test_scaffolds
+CC(C(=O)N(C)CC(=O)Nc1ccc(F)cc1F)n1cccn1,test_scaffolds
+Fc1ccc(-n2cc(-c3ccnc(NCc4ccco4)n3)cn2)cc1,test_scaffolds
+Cc1cccc(NC(=O)COC(=O)c2cnc3ccc(C)cn23)c1,test_scaffolds
+CC(=O)c1cccc(OCc2cc(-c3ccco3)on2)c1,test_scaffolds
+CC(=O)N1CCCC(C(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)C1,test_scaffolds
+NC(=O)C1CCCCC1C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
+Cc1nc(NC(=O)C(C)N2CCCC3(C2)OCCO3)sc1C,test_scaffolds
+COC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
+CCCC(=O)Nc1ccc(OCC(=O)OC)c2ncccc12,test_scaffolds
+Cc1nc(CC(=O)NCCc2nccc(-c3ccccc3)n2)cs1,test_scaffolds
+CCNC(=O)c1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
+Nc1cc(Cl)ccc1-c1nnc(N2CCCC2)s1,test_scaffolds
+CCc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
+COC(=O)c1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
+COc1ccc(CNC(=O)N2CCCCCC2c2ccncc2)cn1,test_scaffolds
+CS(=O)(=O)NCCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
+CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,test_scaffolds
+COc1cccc(-n2nnc(CO)c2CCc2ccccc2)c1,test_scaffolds
+COc1c(NC(=O)Nc2ccc(C(N)=O)c(F)c2)c(C)nn1C,test_scaffolds
+Cc1ccc(SCCNC(=O)c2ccccn2)cc1,test_scaffolds
+CCNC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
+COCCn1ccc2cc(NC(=O)c3scnc3C)ccc21,test_scaffolds
+CCc1nc(C)c(C(=O)N(Cc2cccnc2)Cc2ccsc2)o1,test_scaffolds
+CCOC(=O)C1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,test_scaffolds
+O=C(NCc1ccc(-n2ccnc2)c(F)c1)c1ccc(F)nc1,test_scaffolds
+COc1cn(-c2ccccc2)nc1C(=O)N1CCCCC1C,test_scaffolds
+CCS(=O)(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
+Cc1ccc2nc(CSc3nnc(-c4cccs4)n3N)cn2c1,test_scaffolds
+Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1Br,test_scaffolds
+CCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c2ncccc12,test_scaffolds
+N#Cc1c[nH]c(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)c1,test_scaffolds
+CSc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
+COc1cc(CNC(=O)CNC(=O)c2ccc(C)c(C)c2)ccn1,test_scaffolds
+Cc1cc(OC2CCCCC2n2ccnc2)ccc1N,test_scaffolds
+COc1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
diff --git a/data/zinc/test_scaffolds_stats.npz b/data/zinc/test_scaffolds_stats.npz
new file mode 100644
index 0000000..f56e85a
Binary files /dev/null and b/data/zinc/test_scaffolds_stats.npz differ
diff --git a/data/zinc/test_stats.npz b/data/zinc/test_stats.npz
new file mode 100644
index 0000000..da6a47f
Binary files /dev/null and b/data/zinc/test_stats.npz differ
diff --git a/data/zinc/train10k.csv b/data/zinc/train10k.csv
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index 0000000..61a5cd0
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+Cc1cc(-n2nnc(C(=O)NCc3cccs3)c2C)ccc1F,train
+COc1ccc(CN2CCc3ncnc(C4CC4)c3CC2)cc1,train
+CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cn1,train
+c1coc(-c2nc3nccc(-c4cccs4)n3n2)c1,train
+O=C(CNc1ccc(Br)cc1)N1CCCCCC1,train
+COc1ccccc1C(=O)NCCCn1ccnc1,train
+Cc1cc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)n(C)n1,train
+CCN(Cc1ccccc1C#N)C(=O)c1csc(C)n1,train
+CC(C)c1nc(CNc2cc(S(C)(=O)=O)ccc2F)no1,train
+COCCN(Cc1ccco1)C(=O)Nc1ccc2c(c1)COC2,train
+Cn1cc(C(=O)Nc2cccc(-c3nnco3)c2)c(C(C)(C)C)n1,train
+CC1CCCN(C(=O)Cn2nnc(COc3ccccc3)n2)C1,train
+O=c1c(Cl)cc(C(F)(F)F)cn1CCCO,train
+NC(=O)Nc1cccc(C(=O)NCC(=O)NCc2ccco2)c1,train
+CN(C)c1nc(Cn2nc(C3CC3)nc2C2CC2)ns1,train
+COc1ccc(Nc2nnnn2-c2ccc(C)cc2)cc1,train
+CCN(CC)C(=O)CCC(C#N)c1cccc(F)c1,train
+CCN(C(=O)c1cnc(C2CCCO2)s1)c1ccccc1C,train
+CCN(Cc1ccc(OC)c(OC)c1)C(=O)NC(C)C,train
+COC(=O)c1c(Br)ccc(Cl)c1F,train
+Cn1cnc(CNC(=O)Nc2ccc(CC(F)(F)F)cc2)n1,train
+CC(C)CN(CC(F)(F)F)C(=O)CSc1nnnn1C,train
+CCC(C)(C)NC(=O)c1ccc(NC(=O)NCCOC)cc1Cl,train
+Cc1cnc(-c2cccc(NC(=O)N3CCOCC3C3CC3)c2)o1,train
+CC(C)c1ncc(CN(C)C2CCN(c3ccccc3)C2=O)s1,train
+CC(c1ccccn1)N(C)C(=O)Nc1ccc2c(c1)oc(=O)n2C,train
+COCC1CCCN1C(=O)c1cc(C)nc2c(C)cccc12,train
+CCC(=O)N1CCCC(C(=O)Oc2ccc3c(c2)CCC3)C1,train
+Cc1cc(N2CCCC2)nc(CNC(=O)c2ccccc2)n1,train
+COc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(OC)cc1C,train
+N#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1,train
+O=C(CCCOc1ccc(Cl)cc1)NC1c2ccccc2CC1O,train
+OC(c1ccc(Cl)cc1)C1NCCc2ccc(F)cc21,train
+NC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl,train
+CC1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CCO1,train
+Cc1cc(-c2nc(-c3cnccn3)no2)c2c(C)noc2n1,train
+c1cn2cnnc2c(NCCOc2ccc3c(c2)OCO3)n1,train
+COCc1nc(COc2ccc(Cl)cc2)sc1CO,train
+COc1cc(CNc2cnc3c(c2)c(C)nn3C)cc2c1OCCO2,train
+COc1ccccc1OCC(=O)Oc1ccccc1Cl,train
+CCOC(=O)c1sc(NC(=O)C2CCCO2)cc1C,train
+Cc1ccc(S(=O)(=O)NCC(O)CN2CCOCC2)cc1C,train
+Nc1cc(C(=O)N(CCO)CCO)ccc1Cl,train
+COc1ccc(CNC(=O)C2COC(=O)N2C)cc1,train
+Cc1ccc(-c2ncco2)cc1NC(=O)COCC1CCCO1,train
+Cc1nc(NC(=O)c2c(-n3cnnn3)sc(C)c2C)sc1C,train
+CCc1cc(C#N)c(NC(=O)c2cc(C)oc2C)s1,train
+Cc1ccc(C(=O)NC(C(=O)Nc2nc(C)cs2)C(C)C)cc1,train
+NC(=O)c1ccc(OCCC(=O)Nc2ccsc2)cc1,train
+CN(C(=O)CNS(=O)(=O)c1cnn(C)c1)c1ccccc1,train
+Cc1cccc(NC(=O)c2c(C)nc3ccc(N)cn23)c1C,train
+CC(NC(=O)CNc1ccc(Cl)c(F)c1)C(=O)N1CCCCC1,train
+O=C(NCC1CC=CCC1)Nc1ccccc1C(=O)N1CCCCC1,train
+CCC(Sc1cc(C)ncn1)C(=O)Nc1cc(OC)ccc1OC,train
+CC(Oc1ccccc1Cl)C(=O)Nc1ccn(CC#N)n1,train
+CCC(C)Oc1ccc(NC(=O)Cc2ccc[nH]2)cc1,train
+O=C(NC1CC1)c1cccc2c1CCN2C(=O)C1CC1,train
+Cc1ncc(CNC(=O)CCn2cnc3ccccc32)s1,train
+CCc1onc(C)c1NC(=O)C1CC1c1ccc(F)cc1,train
+COc1ccc(NC(=O)CSc2nc(=O)[nH]nc2C)cc1OC,train
+N#CCCNc1cc(-c2ccccc2F)nc(-c2cccnc2)n1,train
+COC(=O)C(NC(=O)c1ccc(C(C)=O)cc1)c1ccccc1,train
+COc1ccccc1CNC(=O)CCc1ccc2[nH]ccc2c1,train
+Cc1ccc(NC(=O)NCc2cn(-c3ccccc3)nn2)cc1C,train
+COc1ccc(CNC(=O)N2CC(c3nc(C)no3)C2)cc1OC,train
+Cc1cc(Cc2ncc(N)cn2)ccc1OC(C)C,train
+CC1(C)CN(C(=O)COc2ccc(-n3cnnn3)cc2)CC1(C)O,train
+O=C(c1ccncc1)N1CCCC1c1cncc(-n2ccnc2)n1,train
+CC(NC(=O)NCc1ncn(C)n1)C1CCCCC1,train
+COc1ccccc1C(C)N(C)Cc1cnc(C)s1,train
+COc1ccc(Br)c(CN2CCOCC2)c1,train
+COc1ccc(S(=O)(=O)N2CCc3c(ncnc3OC)C2)cc1,train
+CN(Cc1nccs1)C(=O)CCCc1ccc(Cl)cc1,train
+Cc1cc2c(SCC(=O)NC3CC3)ncnc2s1,train
+CC(c1nnc(-c2ccccc2)n1C)C(F)(F)F,train
+Cc1nn(-c2ccc(F)cc2F)c2c1-c1[nH]c(=O)c(C#N)cc1CC2,train
+Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)c2ccccc2)cc1,train
diff --git a/moses/char_rnn/config.py b/moses/char_rnn/config.py
index 35f420e..0993467 100644
--- a/moses/char_rnn/config.py
+++ b/moses/char_rnn/config.py
@@ -7,7 +7,7 @@ def get_parser(parser=None):
 
     # Model
     model_arg = parser.add_argument_group('Model')
-    model_arg.add_argument("--num_layers", type=int, default=3,
+    model_arg.add_argument("--num_layers", type=int, default=1,
                            help="Number of LSTM layers")
     model_arg.add_argument("--hidden", type=int, default=768,
                            help="Hidden size")
diff --git a/moses/char_rnn/model.py b/moses/char_rnn/model.py
index 912223e..abd29a2 100644
--- a/moses/char_rnn/model.py
+++ b/moses/char_rnn/model.py
@@ -2,7 +2,8 @@
 import torch.nn as nn
 import torch.nn.functional as F
 import torch.nn.utils.rnn as rnn_utils
-
+import numpy as np 
+import glob
 
 class CharRNN(nn.Module):
 
@@ -16,7 +17,7 @@ def __init__(self, vocabulary, config):
         self.vocab_size = self.input_size = self.output_size = len(vocabulary)
 
         self.embedding_layer = nn.Embedding(self.vocab_size, self.vocab_size, padding_idx=vocabulary.pad)
-        self.lstm_layer = nn.LSTM(self.input_size, self.hidden_size, self.num_layers, dropout=self.dropout,
+        self.lstm_layer = nn.GRU(self.input_size, self.hidden_size, self.num_layers, dropout=self.dropout,
                                   batch_first=True)
         self.linear_layer = nn.Linear(self.hidden_size, self.output_size)
 
@@ -46,6 +47,32 @@ def tensor2string(self, tensor):
 
         return string
 
+    def load_lbann_weights(self,weights_dir,epoch_count=None):
+
+       if epoch_count is None:
+         epoch_count = '*'
+ 
+        with torch.no_grad():
+          #Load Embedding weights
+          emb_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"-emb_matrix-Weights.txt")[0])
+          self.embedding_layer.weight.data.copy_(torch.from_numpy(np.transpose(emb_weights))) 
+
+          #Load LSTM weights/biases
+          param_idx = ['_ih_matrix','_hh_matrix','_ih_bias', '_hh_bias'] 
+          for l in range(self.num_layers):
+            for idx, val in enumerate(param_idx):
+              param_tensor = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-gru"+str(l+1)+val+"-Weights.txt")[0])
+              self.lstm_layer.all_weights[l][idx].copy_(torch.from_numpy(param_tensor))
+
+          #Load Linear layer weights/biases
+          linear_layer_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-fcmodule"+str(2*self.num_layers+1)+"_matrix-Weights.txt")[0])
+          self.linear_layer.weight.data.copy_(torch.from_numpy(linear_layer_weights))
+          linear_layer_bias = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-fcmodule"+str(2*self.num_layers+1)+"_bias-Weights.txt")[0])
+          self.linear_layer.bias.data.copy_(torch.from_numpy(linear_layer_bias))
+
+          print("DONE loading LBANN weights ")
+        return
+
     def sample(self, n_batch, max_length=100):
         with torch.no_grad():
             starts = [torch.tensor([self.vocabulary.bos], dtype=torch.long, device=self.device)
diff --git a/moses/junction_tree/config.py b/moses/junction_tree/config.py
index c798d59..05aa1fa 100644
--- a/moses/junction_tree/config.py
+++ b/moses/junction_tree/config.py
@@ -17,6 +17,10 @@ def get_parser(parser=None):
                            help='Epoch to init KL weight (start from 0)')
     model_arg.add_argument('--kl_w', type=float, default=5e-3,
                            help='KL weight value')
+    model_arg.add_argument('--latent_model', type=str, default='vae', choices=['vae','wae'],
+                        help='Latent space generative model; vae, wae etc')
+    model_arg.add_argument('--discriminator_layers', nargs='+', type=int, default=[640, 256,1],
+                           help='Numbers of features for linear layers in WAE discriminator')
 
     # Train
     train_arg = parser.add_argument_group('Training')
diff --git a/moses/junction_tree/jtnn/jtnn_vae.py b/moses/junction_tree/jtnn/jtnn_vae.py
index 3b8628f..b123afc 100644
--- a/moses/junction_tree/jtnn/jtnn_vae.py
+++ b/moses/junction_tree/jtnn/jtnn_vae.py
@@ -12,7 +12,6 @@
 from .mol_tree import MolTree
 from .mpn import MPN, mol2graph
 
-
 def set_batch_node_id(mol_batch, vocab):
     tot = 0
     for mol_tree in mol_batch:
@@ -21,6 +20,28 @@ def set_batch_node_id(mol_batch, vocab):
             node.wid = vocab.get_index(node.smiles)
             tot += 1
 
+class Discriminator(nn.Module):
+    def __init__(self, input_size, layers):
+        super(Discriminator, self).__init__()
+
+        in_features = [input_size] + layers
+        out_features = layers + [1]
+
+        self.layers_seq = nn.Sequential()
+        for k, (i, o) in enumerate(zip(in_features, out_features)):
+            self.layers_seq.add_module('linear_{}'.format(k), nn.Linear(i, o))
+            if k != len(layers):
+                self.layers_seq.add_module('activation_{}'.format(k), nn.ELU(inplace=True))
+
+    def forward(self, x):
+        return self.layers_seq(x)
+
+def compute_wae_loss(d_prior,D_fake,device):
+    D_loss_prior = nn.BCEWithLogitsLoss()(d_prior, torch.ones(d_prior.size()[0],1,device=device))
+    D_loss_sample = nn.BCEWithLogitsLoss()(d_sample, torch.zeros(d_sample.size()[0],1,device=device))
+    D_loss = D_loss_prior + D_loss_sample
+    G_adv = nn.BCEWithLogitsLoss()(d_sample, torch.ones(d_sample.size()[0],1,device=device))
+    return D_loss,G_adv
 
 class JTNNVAE(nn.Module):
 
@@ -29,6 +50,7 @@ def __init__(self, vocab, config):
         self.vocab = vocab
         self.hidden_size = config.hidden
         self.latent_size = config.latent
+        self.latent_model = config.latent_model #vae, wae etc
         self.depth = config.depth
 
         self.embedding = nn.Embedding(vocab.size(), self.hidden_size)
@@ -42,6 +64,9 @@ def __init__(self, vocab, config):
         self.T_var = nn.Linear(self.hidden_size, self.latent_size // 2)
         self.G_mean = nn.Linear(self.hidden_size, self.latent_size // 2)
         self.G_var = nn.Linear(self.hidden_size, self.latent_size // 2)
+        ###todo: fix to be  cat[T_mean and G_mean]
+        disc_inp_sz = 2*self.hidden_size + config.latent
+        self.discriminator = Discriminator(disc_inp_sz, config.discriminator_layers)
 
         self.assm_loss = nn.CrossEntropyLoss(reduction='sum')
         self.stereo_loss = nn.CrossEntropyLoss(reduction='sum')
@@ -67,22 +92,35 @@ def encode(self, mol_batch):
         smiles_batch = [mol_tree.smiles for mol_tree in mol_batch]
         mol_vec = self.mpn(mol2graph(smiles_batch, device=device))
         return tree_mess, tree_vec, mol_vec
-
+    
+    def discriminator_forward(self, *args, **kwargs):
+        return self.discriminator(*args, **kwargs)
+    
     def forward(self, mol_batch, beta=0):
         device = self.device
-
+        ##Initialize losses to 0
+        metric = loss = kl_loss = d_loss = adv_loss = torch.tensor(0.0,device=device)
         batch_size = len(mol_batch)
 
         tree_mess, tree_vec, mol_vec = self.encode(mol_batch)
-
         tree_mean = self.T_mean(tree_vec)
         tree_log_var = -torch.abs(self.T_var(tree_vec))
         mol_mean = self.G_mean(mol_vec)
         mol_log_var = -torch.abs(self.G_var(mol_vec))
-
         z_mean = torch.cat([tree_mean, mol_mean], dim=1)
-        z_log_var = torch.cat([tree_log_var, mol_log_var], dim=1)
-        kl_loss = -0.5 * torch.sum(1.0 + z_log_var - z_mean * z_mean - torch.exp(z_log_var)) / batch_size
+        
+        if(self.latent_model == "vae"):
+            z_log_var = torch.cat([tree_log_var, mol_log_var], dim=1)
+            kl_loss = -0.5 * torch.sum(1.0 + z_log_var - z_mean * z_mean - torch.exp(z_log_var)) / batch_size
+
+        if(self.latent_model == "wae"):
+        #WAE latent space
+            d_sample = torch.cat([tree_vec,mol_vec,z_mean], dim=1)
+            disc_out1 = self.discriminator_forward(d_sample)
+            epsilon = torch.randn(batch_size, z_mean.size()[1], device=device)
+            d_prior = torch.cat([tree_vec,mol_vec,epsilon], dim=1)
+            disc_out2 = self.discriminator_forward(d_prior)
+            d_loss,adv_loss = compute_wae_loss(disc_out2,disc_out1,device=device)
 
         epsilon = torch.randn(batch_size, self.latent_size // 2, device=device)
         tree_vec = tree_mean + torch.exp(tree_log_var / 2) * epsilon
@@ -92,10 +130,14 @@ def forward(self, mol_batch, beta=0):
         word_loss, topo_loss, word_acc, topo_acc = self.decoder(mol_batch, tree_vec)
         assm_loss, assm_acc = self.assm(mol_batch, mol_vec, tree_mess)
         stereo_loss, stereo_acc = self.stereo(mol_batch, mol_vec)
-
-        loss = word_loss + topo_loss + assm_loss + 2 * stereo_loss + beta * kl_loss
-
-        return loss, kl_loss.item(), word_acc, topo_acc, assm_acc, stereo_acc
+        if(self.latent_model == "vae"):
+          loss = word_loss + topo_loss + assm_loss + 2 * stereo_loss + beta * kl_loss
+          metric = loss, kl_loss.item(), word_acc, topo_acc, assm_acc, stereo_acc
+        if(self.latent_model == "wae"):
+          loss = word_loss + topo_loss + assm_loss + 2 * stereo_loss + beta * adv_loss + d_loss
+          metric =  loss, adv_loss.item(), word_acc, topo_acc, assm_acc, stereo_acc
+
+        return metric
 
     def assm(self, mol_batch, mol_vec, tree_mess):
         device = self.device
diff --git a/moses/junction_tree/trainer.py b/moses/junction_tree/trainer.py
index 3600a44..0f621b9 100644
--- a/moses/junction_tree/trainer.py
+++ b/moses/junction_tree/trainer.py
@@ -2,6 +2,7 @@
 import torch.optim as optim
 
 from tqdm import tqdm
+import time
 
 from moses.utils import mapper, Logger
 from moses.interfaces import MosesTrainer
@@ -17,17 +18,15 @@ def _train_epoch(self, model, tqdm_data, epoch, optimizer=None):
             model.eval()
         else:
             model.train()
-
         postfix = { 'word_acc' : 0,
                     'topo_acc' : 0,
                     'assm_acc' : 0,
                     'steo_acc' : 0,
-                    'kl' : 0,}
-
+                    'latent_loss': 0,}
         kl_w = 0 if epoch < self.config.kl_start else self.config.kl_w
 
         for i, batch in enumerate(tqdm_data):
-            loss, kl_div, wacc, tacc, sacc, dacc = model(batch, kl_w)
+            loss, latent_loss, wacc, tacc, sacc, dacc = model(batch, kl_w)
 
             if optimizer is not None:
                 optimizer.zero_grad()
@@ -38,7 +37,7 @@ def _train_epoch(self, model, tqdm_data, epoch, optimizer=None):
             postfix['topo_acc'] += (tacc * 100 - postfix['topo_acc']) / (i + 1)
             postfix['assm_acc'] += (sacc * 100 - postfix['assm_acc']) / (i + 1)
             postfix['steo_acc'] += (dacc * 100 - postfix['steo_acc']) / (i + 1)
-            postfix['kl'] += (kl_div - postfix['kl']) / (i + 1)
+            postfix['latent_loss'] += (latent_loss - postfix['latent_loss']) / (i + 1)
 
             tqdm_data.set_postfix(postfix)
 
@@ -102,10 +101,8 @@ def collate(smiles):
 
     def fit(self, model, train_data, val_data=None):
         logger = Logger() if self.config.log_file is not None else None
-
         train_loader = self.get_dataloader(model, train_data, shuffle=True)
         val_loader = None if val_data is None else self.get_dataloader(model, val_data, shuffle=False)
-
         self._train(model, train_loader, val_loader, logger)
 
         return model
diff --git a/moses/metrics/utils_fcd.py b/moses/metrics/utils_fcd.py
index fa57557..4cded07 100644
--- a/moses/metrics/utils_fcd.py
+++ b/moses/metrics/utils_fcd.py
@@ -174,12 +174,16 @@ def get_predictions(smiles, gpu=-1, batch_size=128):
         device = "/gpu:{}".format(gpu)
     else:
         device = "/cpu"
-    config = tf.ConfigProto(allow_soft_placement=True)
+    #config = tf.ConfigProto(allow_soft_placement=True)
+    config = tf.compat.v1.ConfigProto(allow_soft_placement=True)
     config.gpu_options.allow_growth = True
     with tf.device(device):
-        sess = tf.Session(config=config)
-        set_session(sess)
-        K.clear_session()
+        #sess = tf.Session(config=config)
+        sess = tf.compat.v1.Session(config=config)
+        #set_session(sess)
+        tf.compat.v1.keras.backend.set_session(sess)
+        #K.clear_session()
+        tf.keras.backend.clear_session()
         model = load_ref_model(model_path)
         smiles_act = model.predict_generator(
              myGenerator_predict(smiles, batch_size=batch_size),
diff --git a/moses/script_utils.py b/moses/script_utils.py
index 73232ad..7fd9fdf 100644
--- a/moses/script_utils.py
+++ b/moses/script_utils.py
@@ -80,12 +80,28 @@ def add_sample_args(parser):
     common_arg.add_argument('--gen_save',
                             type=str, required=True,
                             help='Where to save the gen molecules')
+    common_arg.add_argument('--pred_save',
+                            type=str, required=False,
+                            help='Where to save the reconstructed molecules')
     common_arg.add_argument("--n_batch",
                             type=int, default=32,
                             help="Size of batch")
     common_arg.add_argument("--max_len",
                             type=int, default=100,
                             help="Max of length of SMILES")
+    common_arg.add_argument('--lbann_weights_dir', type=str, default='',
+                        help='Directory for LBANN weights for inference')
+    common_arg.add_argument('--lbann_epoch_counts', type=int, default=30,
+                        help='LBANN epoch count at which to load trained model')
+    common_arg.add_argument('--test_path',
+                            type=str, required=True,
+                            help='Input data in csv format for reconstruction')
+    common_arg.add_argument('--save_reconstruction', action='store_true', required=False)
+    '''
+    common_arg.add_argument("--save_reconstruction",
+                            type=bool, default=False, required=False,
+                            help="Optional flag to save reconstructed test data")
+    '''
 
     return parser
 
diff --git a/moses/vae/model.py b/moses/vae/model.py
index 5b59557..d2e9440 100644
--- a/moses/vae/model.py
+++ b/moses/vae/model.py
@@ -1,6 +1,9 @@
 import torch
 import torch.nn as nn
 import torch.nn.functional as F
+import numpy as np
+import glob
+import pandas as pd
 
 
 class VAE(nn.Module):
@@ -101,7 +104,8 @@ def forward(self, x):
         z, kl_loss = self.forward_encoder(x)
 
         # Decoder: x, z -> recon_loss
-        recon_loss = self.forward_decoder(x, z)
+        pred = self.forward_decoder(x, z)
+        recon_loss = self.compute_loss(x,pred)
 
         return kl_loss, recon_loss
 
@@ -155,6 +159,9 @@ def forward_decoder(self, x, z):
 
         output, _ = nn.utils.rnn.pad_packed_sequence(output, batch_first=True)
         y = self.decoder_fc(output)
+        return y
+
+    def compute_loss(x,y):
 
         recon_loss = F.cross_entropy(
             y[:, :-1].contiguous().view(-1, y.size(-1)),
@@ -163,6 +170,34 @@ def forward_decoder(self, x, z):
         )
 
         return recon_loss
+    
+    def reconstruct(self, tqdm_data,save_path):
+        all_samples = []
+        for i, input_batch in enumerate(tqdm_data):
+          input_batch = tuple(data.to(self.device) for data in input_batch)
+          with torch.no_grad():
+            z, _ = self.forward_encoder(input_batch)
+            output = self.forward_decoder(input_batch,z)
+            output = F.log_softmax(output, dim=2) # (B,L,V)
+
+
+          smiles = []
+          for s in range(output.size(0)): #for each sample in batch
+            sample=[]
+            for c in range(output.size(1)): #char in sequence
+              v = torch.argmax(output[s][c]).item()
+              if(v == self.eos or v == self.pad):
+                break
+              else:
+                sample.append(v)
+            pred_sm = self.tensor2string(torch.Tensor(sample))
+            smiles.append(pred_sm)
+          
+          all_samples.extend(smiles)
+
+        all_samples = pd.DataFrame(all_samples, columns=['SMILES'])
+        all_samples.to_csv(save_path, index=False)
+        return
 
     def sample_z_prior(self, n_batch):
         """Sampling z ~ p(z) = N(0, I)
@@ -197,7 +232,7 @@ def sample(self, n_batch, max_len=100, z=None, temp=1.0):
             x = torch.tensor([self.pad], device=self.device).repeat(n_batch, max_len)
             x[:, 0] = self.bos
             end_pads = torch.tensor([max_len], device=self.device).repeat(n_batch)
-            eos_mask = torch.zeros(n_batch, dtype=torch.uint8, device=self.device)
+            eos_mask = torch.zeros(n_batch, dtype=torch.bool, device=self.device)
 
             # Generating cycle
             for i in range(1, max_len):
@@ -220,3 +255,47 @@ def sample(self, n_batch, max_len=100, z=None, temp=1.0):
                 new_x.append(x[i, :end_pads[i]])
                 
             return [self.tensor2string(i_x) for i_x in new_x]
+
+    def load_lbann_weights(self,weights_dir,epoch_count=-1):
+        print("Loading LBANN Weights ")
+        if(epoch_count < 0):
+          epoch_count = '*'
+ 
+        with torch.no_grad():
+          emb_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-emb_matrix-Weights.txt")[0])
+          self.x_emb.weight.data.copy_(torch.from_numpy(np.transpose(emb_weights))) 
+
+          q_logvar_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_encoder_qlogvar_matrix-Weights.txt")[0])
+          self.q_logvar.weight.data.copy_(torch.from_numpy(q_logvar_weights))
+          q_logvar_bias = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_encoder_qlogvar_bias-Weights.txt")[0])
+          self.q_logvar.bias.data.copy_(torch.from_numpy(q_logvar_bias))
+
+          q_mu_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_encoder_qmu_matrix-Weights.txt")[0])
+          self.q_mu.weight.data.copy_(torch.from_numpy(q_mu_weights))
+          q_mu_bias = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_encoder_qmu_bias-Weights.txt")[0])
+          self.q_mu.bias.data.copy_(torch.from_numpy(q_mu_bias))
+
+          decoder_lat_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_decoder_lat_matrix-Weights.txt")[0])
+          self.decoder_lat.weight.data.copy_(torch.from_numpy(decoder_lat_weights))
+          decoder_lat_bias = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_decoder_lat_bias-Weights.txt")[0])
+          self.decoder_lat.bias.data.copy_(torch.from_numpy(decoder_lat_bias))
+
+          #Load RNN weights/biases
+          param_idx = ['_ih_matrix','_hh_matrix','_ih_bias', '_hh_bias'] 
+          for l in range(self.encoder_rnn.num_layers):
+            for idx, val in enumerate(param_idx):
+              param_tensor = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_encoder_rnn_layer"+str(l)+val+"-Weights.txt")[0])
+              self.encoder_rnn.all_weights[l][idx].copy_(torch.from_numpy(param_tensor))
+
+          for l in range(self.decoder_rnn.num_layers):
+            for idx, val in enumerate(param_idx):
+              param_tensor = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*-molvae_module1_decoder_rnn_layer"+str(l)+val+"-Weights.txt")[0])
+              self.decoder_rnn.all_weights[l][idx].copy_(torch.from_numpy(param_tensor))
+
+          #Load Linear layer weights/biases
+          decoder_fc_weights = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*_decoder_fc_matrix-Weights.txt")[0])
+          self.decoder_fc.weight.data.copy_(torch.from_numpy(decoder_fc_weights))
+          decoder_fc_bias = np.loadtxt(glob.glob(weights_dir+"*.epoch."+str(epoch_count)+"*_decoder_fc_bias-Weights.txt")[0])
+          self.decoder_fc.bias.data.copy_(torch.from_numpy(decoder_fc_bias))
+
+          print("DONE loading LBANN weights ")
diff --git a/scripts/atom_models/gpt/__init__.py b/scripts/atom_models/gpt/__init__.py
new file mode 100644
index 0000000..6dd4b09
--- /dev/null
+++ b/scripts/atom_models/gpt/__init__.py
@@ -0,0 +1,3 @@
+from .config import get_parser as gpt2mol_parser
+from .model import GPT2Mol
+from .trainer import GPT2MolTrainer
diff --git a/scripts/atom_models/gpt/config.py b/scripts/atom_models/gpt/config.py
new file mode 100644
index 0000000..5b0a52e
--- /dev/null
+++ b/scripts/atom_models/gpt/config.py
@@ -0,0 +1,41 @@
+import argparse
+
+
+def get_parser(parser=None):
+    if parser is None:
+        parser = argparse.ArgumentParser()
+
+    # Model
+    model_arg = parser.add_argument_group('Model')
+    model_arg.add_argument("--n_layers", type=int, default=4,
+                           help="Number of transformer enc/dec layers")
+    model_arg.add_argument("--hidden", type=int, default=256,
+                           help="Hidden size")
+    model_arg.add_argument("--num_attention_heads", type=int, default=4,
+                           help="Number of attention heads")
+    model_arg.add_argument("--dropout", type=float, default=0.2,
+                           help="dropout")
+
+    # Train
+    train_arg = parser.add_argument_group('Training')
+    train_arg.add_argument('--train_epochs', type=int, default=20,
+                           help='Number of epochs for model training')
+    train_arg.add_argument('--n_batch', type=int, default=64,
+                           help='Size of batch')
+    train_arg.add_argument('--lr', type=float, default=1e-3,
+                           help='Learning rate')
+    train_arg.add_argument('--step_size', type=int, default=10,
+                           help='Period of learning rate decay')
+    train_arg.add_argument('--gamma', type=float, default=0.5,
+                           help='Multiplicative factor of learning rate decay')
+    train_arg.add_argument('--n_jobs', type=int, default=1,
+                           help='Number of threads')
+    train_arg.add_argument('--n_workers', type=int, default=1,
+                           help='Number of workers for DataLoaders')
+
+    return parser
+
+
+def get_config():
+    parser = get_parser()
+    return parser.parse_known_args()[0]
diff --git a/scripts/atom_models/gpt/model.py b/scripts/atom_models/gpt/model.py
new file mode 100644
index 0000000..5d8a73b
--- /dev/null
+++ b/scripts/atom_models/gpt/model.py
@@ -0,0 +1,85 @@
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torch.autograd import Variable
+from transformers import GPT2Config, GPT2LMHeadModel
+import numpy as np 
+import math
+
+
+class GPT2Mol(nn.Module):
+
+    def __init__(self, vocab, config):
+        super(GPT2Mol, self).__init__()
+
+        self.vocabulary = vocab
+        # Special symbols
+        for ss in ('bos', 'eos', 'unk', 'pad'):
+            setattr(self, ss, getattr(vocab, ss))
+
+        self.hidden_size = config.hidden
+        self.n_layers = config.n_layers # num of enc/dec layers
+        self.n_heads = config.num_attention_heads # 4 default
+        self.dropout = config.dropout
+        
+        # Word embeddings layer
+        n_vocab, d_emb = len(vocab), vocab.vectors.size(1)
+        self.input_size= self.output_size = n_vocab
+        #print("GPT2 vocab size, d_emb pad idx ", n_vocab, " ", d_emb, " ", self.pad)
+        config = GPT2Config(len(vocab),n_positions=100 ,n_ctx=100,
+                         #n_embd=len(vocab),
+                         summary_use_proj=False,
+                         bos_token_id=vocab.bos, eos_token_id=vocab.eos)
+        print("CONFIG ", config)
+        self.gpt2 = GPT2LMHeadModel(config)
+
+    def forward(self,src):
+        return self.gpt2(src)
+
+    @property
+    def device(self):
+        return next(self.parameters()).device
+
+    def string2tensor(self, string, device='model'):
+        ids = self.vocabulary.string2ids(string, add_bos=True, add_eos=True)
+        tensor = torch.tensor(ids, dtype=torch.long,
+                              device=self.device if device == 'model' else device)
+
+        return tensor
+
+    def tensor2string(self, tensor):
+        ids = tensor.tolist()
+        string = self.vocabulary.ids2string(ids, rem_bos=True, rem_eos=True)
+        return string
+
+    def sample(self,batch_size, max_length=100):
+
+      with torch.no_grad():
+
+        new_smiles_list = [
+             torch.tensor(self.vocabulary.pad, dtype=torch.long, device=self.device).repeat(max_length + 2)
+                  for _ in range(batch_size)]
+
+        len_smiles_list = [1 for _ in range(batch_size)]
+
+        for i in range(batch_size):
+          new_smiles_list[i][0] = self.vocabulary.bos
+          #len_smiles_list = [1 for _ in range(1)]
+          len_smiles_list = [1]*batch_size
+          starts = [torch.tensor([self.vocabulary.bos], dtype=torch.long, device=self.device)
+                      for _ in range(1)]
+          starts = torch.tensor(starts, dtype=torch.long, device=self.device).unsqueeze(0)
+          input, past = starts, None
+          for j in range(max_length):
+            logits, past = self.gpt2(input, past=past)
+            input = torch.multinomial(F.softmax(logits[:, -1]),1)
+            new_char = input.item()
+            if(new_char == self.vocabulary.eos or new_char == self.vocabulary.pad):
+              break
+            else:
+              new_smiles_list[i][j] = new_char
+              len_smiles_list[i] = len_smiles_list[i] + 1
+
+        new_smiles_list = [new_smiles_list[i][:l] for i, l in enumerate(len_smiles_list)]
+        return [self.tensor2string(t) for t in new_smiles_list]
+
diff --git a/scripts/atom_models/gpt/trainer.py b/scripts/atom_models/gpt/trainer.py
new file mode 100644
index 0000000..cd88527
--- /dev/null
+++ b/scripts/atom_models/gpt/trainer.py
@@ -0,0 +1,148 @@
+import torch
+import torch.nn as nn
+import torch.optim as optim
+from torch.nn import functional as F
+import numpy
+from tqdm import tqdm
+from torch.nn.utils.rnn import pad_sequence
+
+from moses.interfaces import MosesTrainer
+#from moses.utils import CharVocab, Logger
+from moses.utils import OneHotVocab, Logger
+
+
+class GPT2MolTrainer(MosesTrainer):
+
+    def __init__(self, config):
+        self.config = config
+    
+    def get_vocabulary(self, data):
+        return OneHotVocab.from_data(data)
+
+    #def get_vocabulary(self, data):
+    #    return CharVocab.from_data(data)
+
+    def get_collate_fn(self, model):
+        device = self.get_collate_device(model)
+
+        def collate(data):
+            data.sort(key=len, reverse=True)
+            #print("Collate data size ", len(data), " ", data)
+            tensors = [model.string2tensor(string, device=device)
+                       for string in data]
+            
+            #padding = [model.pad]*(self.seq_len - len(X))
+            #X.extend(padding)
+            #This hack uses longest sequence in a batch by default, rewrite to use fixed max sequence length
+            tensors = pad_sequence([t for t in tensors], batch_first=True, padding_value=model.pad)
+
+            return tensors
+
+        return collate
+
+    def _train_epoch(self, model, tqdm_data, optimizer=None):
+        if optimizer is None:
+            model.eval()
+        else:
+            model.train()
+
+        postfix = { 'loss' : 0,
+                    'running_loss' : 0, }
+        #print("In _train_epoch LEN tqdm_data ", len(tqdm_data))
+        
+        #print("Trainer model vocab len, pad ", len(model.vocabulary), " ", model.pad)
+        for i, input_batch in enumerate(tqdm_data):
+            #input_batch = tuple(data.to(model.device) for data in input_batch)
+            #input_batch = torch.t(input_batch.cuda()) # (T,B)
+            input_batch = input_batch.to(model.device) # (T,B)
+            #[print("Data shape ", data.shape) for data in input_batch]
+            # Forward
+            if optimizer is not None:
+              optimizer.zero_grad()
+            lm_logits = model(input_batch)[0] 
+
+            shift_logits = lm_logits[..., :-1, :].contiguous()
+            shift_labels = input_batch[..., 1:].contiguous()
+            loss = F.cross_entropy(shift_logits.view(-1, shift_logits.size(-1)), 
+                            shift_labels.view(-1),
+                            ignore_index=model.pad)
+            #loss = F.nll_loss(loss.view(-1, len(vocab)),
+            '''
+            print("Ground truth string ")
+            #[print(model.tensor2string(t))
+            #           for t in input_batch]
+            print("Ground truth string contigous ")
+            [print(t.shape, " ", t)
+                       for t in input_batch.contiguous()]
+            
+            print("Ground truth string contigous view ")
+            [print(t.shape, " ", t)
+                       for t in input_batch.contiguous().view(-1)]
+
+            #print("Reconstructed string ")
+            #[print(model.tensor2string(t))
+            #Reshape to from k*V to V for each batch  
+            #[print(t.shape, " ", t)
+            #           for t in output.view(-1,len(model.vocabulary))]
+            '''
+        #for i, (prevs, nexts, lens) in enumerate(tqdm_data):
+        #    prevs = prevs.to(model.device)
+        #    nexts = nexts.to(model.device)
+        #    lens = lens.to(model.device)
+
+        #    outputs, _, _ = model(prevs, lens)
+
+        #    loss = criterion(outputs.view(-1, outputs.shape[-1]), nexts.view(-1))
+
+            if optimizer is not None:
+                #optimizer.zero_grad()
+                loss.backward()
+                optimizer.step()
+
+            postfix['loss'] = loss.item()
+            postfix['running_loss'] += (loss.item() - postfix['running_loss']) / (i + 1)
+            tqdm_data.set_postfix(postfix)
+
+        postfix['mode'] = 'Eval' if optimizer is None else 'Train'
+        return postfix
+
+    def _train(self, model, train_loader, val_loader=None, logger=None):
+        def get_params():
+            return (p for p in model.parameters() if p.requires_grad)
+
+        device = model.device
+        #criterion = nn.CrossEntropyLoss()
+        optimizer = optim.Adam(get_params(), lr=self.config.lr)
+        scheduler = optim.lr_scheduler.StepLR(optimizer, self.config.step_size, self.config.gamma)
+
+        model.zero_grad()
+
+        for epoch in range(self.config.train_epochs):
+            scheduler.step()
+            tqdm_data = tqdm(train_loader, desc='Train (epoch #{})'.format(epoch))
+            postfix = self._train_epoch(model, tqdm_data, optimizer)
+            if logger is not None:
+                logger.append(postfix)
+                logger.save(self.config.log_file)
+
+            if val_loader is not None:
+                tqdm_data = tqdm(val_loader, desc='Validation (epoch #{})'.format(epoch))
+                postfix = self._train_epoch(model, tqdm_data)
+                if logger is not None:
+                    logger.append(postfix)
+                    logger.save(self.config.log_file)
+
+            if (self.config.model_save is not None) and (epoch % self.config.save_frequency == 0):
+                model = model.to('cpu')
+                torch.save(model.state_dict(), self.config.model_save[:-3]+'_{0:03d}.pt'.format(epoch))
+                model = model.to(device)
+
+
+    def fit(self, model, train_data, val_data=None):
+        logger = Logger() if self.config.log_file is not None else None
+
+        train_loader = self.get_dataloader(model, train_data, shuffle=True)
+        val_loader = None if val_data is None else self.get_dataloader(model, val_data, shuffle=False)
+
+        self._train(model, train_loader, val_loader, logger)
+        return model
diff --git a/scripts/char_vocab_utils.py b/scripts/char_vocab_utils.py
new file mode 100644
index 0000000..047446a
--- /dev/null
+++ b/scripts/char_vocab_utils.py
@@ -0,0 +1,80 @@
+import torch
+import numpy as np
+import multiprocessing as mp
+from tqdm import tqdm
+from moses.utils import CharVocab
+from functools import partial
+
+
+def compute_vocab_job(smiles):
+    return set(smiles)
+
+
+def compute_vocab(smiles_list, n_jobs=mp.cpu_count()):
+    """
+        simple function that can be used to create a vocabulary for an arbitrary set of smiles strings
+
+        smiles_list: list of smiles strings
+    """
+    # extract all unique characters in smiles_list
+    # char_set = set.union(*[set(x) for x in smiles_list])
+
+    with mp.Pool(n_jobs) as pool:
+        result = list(
+            tqdm(
+                pool.imap_unordered(compute_vocab_job, smiles_list),
+                total=len(smiles_list),
+            )
+        )
+        char_set = set.union(*result)
+
+    # create the vocab
+    vocab = CharVocab(char_set)
+
+    return vocab
+
+
+def compute_string_to_int(
+    smiles_list, vocab, n_jobs=mp.cpu_count(), add_bos=False, add_eos=False
+):
+
+    from tqdm import tqdm
+
+    """
+        simple function that is used to extract a set of integer representations of a smiles dataset given
+            the provided vocab. can compute in parallel by using n_jobs > 1.
+        smiles_list: list of smiles strings
+        n_jobs: number of processes to use for parallel computation
+        add_bos: add the begin of string integer 
+        add_eos: add the end of string integer
+    """
+    string2ids = partial(vocab.string2ids, add_bos=add_bos, add_eos=add_eos)
+    with mp.Pool(n_jobs) as pool:
+        result = list(
+            tqdm(pool.imap_unordered(string2ids, smiles_list), total=len(smiles_list))
+        )
+        data = np.asarray([np.asarray(x, dtype=int) for x in result])
+
+        return data
+
+
+def merge_vocab(*args):
+    """
+        helper function to merge multiple vocab objects...helpful for cases that may require the processing of more data than 
+        is able to held in memory or for getting a common vocab to use to merge multiple disjoint datasets, etc..
+
+        *args: a list of an arbitrary number of vocab objects
+    """
+
+    # use this list to filter out 'characters' that we don't need to make the new dataset
+    ignore_char_list = ["<bos>", "<eos>", "<pad>", "<unk>"]
+    merged_char_set = set()
+
+    for vocab_path in args:
+        vocab = torch.load(vocab_path)
+        vocab_chars_set = set(
+            [x for x in vocab.c2i.keys() if x not in ignore_char_list]
+        )
+        merged_char_set.update(vocab_chars_set)
+
+    return CharVocab(merged_char_set)
diff --git a/scripts/checkpoints/char_rnn_config.pt b/scripts/checkpoints/char_rnn_config.pt
new file mode 100644
index 0000000..c02803a
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diff --git a/scripts/checkpoints/char_rnn_model.pt b/scripts/checkpoints/char_rnn_model.pt
new file mode 100644
index 0000000..966010f
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diff --git a/scripts/checkpoints/char_rnn_model_000.pt b/scripts/checkpoints/char_rnn_model_000.pt
new file mode 100644
index 0000000..966010f
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diff --git a/scripts/checkpoints/char_rnn_vocab.pt b/scripts/checkpoints/char_rnn_vocab.pt
new file mode 100644
index 0000000..78a4b36
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diff --git a/scripts/compute_vocab_main.py b/scripts/compute_vocab_main.py
new file mode 100644
index 0000000..07e7044
--- /dev/null
+++ b/scripts/compute_vocab_main.py
@@ -0,0 +1,43 @@
+from char_vocab_utils import compute_vocab
+
+def main():
+    import os
+    import torch 
+    from sklearn.model_selection import train_test_split
+    from argparse import ArgumentParser
+    
+    parser = ArgumentParser()
+    parser.add_argument("--smiles-path", help="path to csv of smiles strings")
+    parser.add_argument("--smiles-col", help="column name that contains smiles strings", default=None)
+    parser.add_argument("--smiles-sep", help="delimiter used to seperate smiles strings, default is set to pandas default for csv", default=",")
+    parser.add_argument("--n-jobs", type=int, help="number of processes to use for parallel computations")
+    
+    parser.add_argument("--output-dir", help="path to output directory to store vocab and numpy arrays") 
+    args = parser.parse_args()
+
+    # read the smiles strings from the csv path 
+    import modin.pandas as pd
+
+
+    if args.smiles_col is None:
+        smiles_df = pd.read_csv(args.smiles_path, header=None, sep=args.smiles_sep) 
+        smiles_list = smiles_df[0].values
+ 
+    else:
+        smiles_df = pd.read_csv(args.smiles_path, sep=args.smiles_sep)
+        smiles_list = smiles_df[args.smiles_col].values
+
+
+    # if output directory does not exist, create it 
+    if not os.path.exists(args.output_dir):
+        os.makedirs(args.output_dir)
+ 
+    # extract the vocab  
+    print("extracting the vocab...")
+    vocab = compute_vocab(smiles_list, n_jobs=args.n_jobs)
+    torch.save(vocab, args.output_dir+"/vocab.pt")
+  
+
+if __name__ == "__main__":
+    main()
+
diff --git a/scripts/extract_enamine_vocab.sl b/scripts/extract_enamine_vocab.sl
new file mode 100644
index 0000000..2013bfe
--- /dev/null
+++ b/scripts/extract_enamine_vocab.sl
@@ -0,0 +1,22 @@
+#!/usr/bin/bash
+
+#SBATCH --time 1-00:00:00
+#SBATCH --partition pbatch
+#SBATCH --nodes=1
+#SBATCH --cpus-per-task=36
+#SBATCH --array=1-11
+
+#define the variables for location of moses repo (MOSES_HOME), directory containing smiles chunks (SMILES_DIR), and the directory where output is to be stored (OUTPUT_DIR)
+#it is assumedthe code will be run from $MOSES_HOME/scripts
+
+MOSES_HOME=/g/g13/jones289/workspace/lbann/applications/ATOM/moses
+SMILES_DIR=/p/lustre2/jones289/data/enamine
+OUTPUT_DIR=/g/g13/jones289/workspace/lbann/applications/ATOM/data/enamine
+
+# activate the python environment of you choice below...if using spack then just comment out
+source activate lbann
+
+cd $MOSES_HOME/scripts
+
+python compute_vocab_main.py --smiles-path ${SMILES_DIR}/2018q1-2_Enamine_REAL_680M_SMILES_part${SLURM_ARRAY_TASK_ID}.smiles --smiles-col smiles --smiles-sep='\t' --n-jobs ${SLURM_CPUS_PER_TASK} --output-dir ${OUTPUT_DIR}/part${SLURM_ARRAY_TASK_ID}
+
diff --git a/scripts/featurize_enamine.sl b/scripts/featurize_enamine.sl
new file mode 100644
index 0000000..67a2fc4
--- /dev/null
+++ b/scripts/featurize_enamine.sl
@@ -0,0 +1,10 @@
+#!/usr/bin/bash
+
+#SBATCH --time 1-00:00:00
+#SBATCH --partition pbatch
+#SBATCH --array=1-11
+
+source activate lbann
+cd /g/g13/jones289/workspace/lbann/applications/ATOM/moses/scripts
+
+python preprocess_data.py --vocab-path /g/g13/jones289/workspace/lbann/applications/ATOM/data/enamine/full_vocab.pt --smiles-path ~/data/enamine/2018q1-2_Enamine_REAL_680M_SMILES_part${SLURM_ARRAY_TASK_ID}.smiles --smiles-col smiles --smiles-sep '\t' --add-bos --add-eos --n-jobs 72 --test-size 0.2 --val-size 0.1 --split-dataset --output-dir /g/g13/jones289/workspace/lbann/applications/ATOM/data/enamine/part${SLURM_ARRAY_TASK_ID} 
diff --git a/scripts/preprocess_data.py b/scripts/preprocess_data.py
new file mode 100644
index 0000000..4c3b654
--- /dev/null
+++ b/scripts/preprocess_data.py
@@ -0,0 +1,111 @@
+from char_vocab_utils import compute_string_to_int, merge_vocab
+
+
+def main():
+    import os
+    import torch
+    import numpy as np
+    from sklearn.model_selection import train_test_split
+    from argparse import ArgumentParser
+
+    parser = ArgumentParser()
+    parser.add_argument(
+        "--vocab-path",
+        nargs="+",
+        dest="vocab_path_list",
+        help="path to the vocab(s) to use to featurize the smiles data. if more than one vocab path is given, the vocabs"
+        "are merged and the result is used as the vocab to featurize with",
+    )
+    parser.add_argument("--smiles-path", help="path to csv of smiles strings")
+    parser.add_argument(
+        "--smiles-col", help="column name that contains smiles strings", default=None
+    )
+    parser.add_argument(
+        "--smiles-sep",
+        help="delimiter used to seperate smiles strings, default is set to pandas default for csv",
+        default=",",
+    )
+    parser.add_argument(
+        "--add-bos",
+        help="add the begin of string character to smiles data",
+        action="store_true",
+    )
+    parser.add_argument(
+        "--add-eos",
+        help="add the end of string character to smiles data",
+        action="store_true",
+    )
+    parser.add_argument(
+        "--n-jobs",
+        type=int,
+        help="number of processes to use for parallel computations",
+    )
+    parser.add_argument(
+        "--test-size",
+        type=float,
+        default=0.2,
+        help="if specified, saves the data into a seperate train/val/test split, where"
+        "test set will be test-size %% of the full data, val is then selected from remaining train data"
+        "using val-size %% of the train data",
+    )
+    parser.add_argument(
+        "--val-size",
+        type=float,
+        default=0.1,
+        help="%% of the training data to hold out as validation or dev set",
+    )
+    parser.add_argument("--split-dataset", action="store_true")
+    parser.add_argument(
+        "--output-dir", help="path to output directory to store vocab and numpy arrays"
+    )
+    args = parser.parse_args()
+
+    # read the smiles strings from the csv path, modin uses multiprocessing to do this more quickly
+    import modin.pandas as pd
+
+    if args.smiles_col is None:
+        smiles_df = pd.read_csv(args.smiles_path, header=None, sep=args.smiles_sep)
+        smiles_list = smiles_df[0].values
+
+    else:
+        smiles_df = pd.read_csv(args.smiles_path, sep=args.smiles_sep)
+        smiles_list = smiles_df[args.smiles_col].values
+
+    # if output directory does not exist, create it
+    if not os.path.exists(args.output_dir):
+        os.makedirs(args.output_dir)
+
+    # extract the vocab
+    print("reading vocab...")
+
+    if len(args.vocab_path_list) > 1:
+        print("more than one vocab was specified...merging vocabs...")
+        vocab = merge_vocab(args.vocab_path_list)
+
+    else:
+        vocab = torch.load(args.vocab_path_list[0])
+
+    # compute the integer representation of the smiles data
+    print("extracting dataset...")
+    data = compute_string_to_int(
+        smiles_list,
+        vocab,
+        n_jobs=args.n_jobs,
+        add_bos=args.add_bos,
+        add_eos=args.add_eos,
+    )
+    np.save(args.output_dir + "/full_data.npy", data)
+
+    if args.split_dataset:
+        # compute the splits for train/test using the full data
+        train_data, test_data = train_test_split(data, test_size=args.test_size)
+        # compute the splits for train/val using the remaining data
+        train_data, val_data = train_test_split(train_data, test_size=args.val_size)
+
+        np.save(args.output_dir + "/train.npy", train_data)
+        np.save(args.output_dir + "/val.npy", val_data)
+        np.save(args.output_dir + "/test.npy", test_data)
+
+
+if __name__ == "__main__":
+    main()
diff --git a/scripts/run.py b/scripts/run.py
index b637839..08c9c1e 100644
--- a/scripts/run.py
+++ b/scripts/run.py
@@ -6,7 +6,6 @@
 
 from moses.models_storage import ModelsStorage
 
-
 def load_module(name, path):
     spec = importlib.util.spec_from_file_location(name, path)
     module = importlib.util.module_from_spec(spec)
@@ -14,58 +13,126 @@ def load_module(name, path):
 
     return module
 
+
 MODELS = ModelsStorage()
 
-split_dataset = load_module('split_dataset', 'split_dataset.py')
-eval_script = load_module('eval', 'metrics/eval.py')
-trainer_script = load_module('train', 'train.py')
-sampler_script = load_module('sample', 'sample.py')
+
+split_dataset = load_module("split_dataset", "split_dataset.py")
+eval_script = load_module("eval", "metrics/eval.py")
+trainer_script = load_module("train", "train.py")
+sampler_script = load_module("sample", "sample.py")
+
 
 def get_model_path(config, model):
-    return os.path.join(config.checkpoint_dir, model + config.experiment_suff + '_model.pt')
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_model.pt"
+    )
+
 
 def get_config_path(config, model):
-    return os.path.join(config.checkpoint_dir, model + config.experiment_suff + '_config.pt')
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_config.pt"
+    )
+
 
 def get_vocab_path(config, model):
-    return os.path.join(config.checkpoint_dir, model + config.experiment_suff + '_vocab.pt')
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_vocab.pt"
+    )
+
 
 def get_generation_path(config, model):
-    return os.path.join(config.data_dir, model + config.experiment_suff + '_generated.csv')
+    if(config.lbann_weights_dir):
+      return os.path.join(config.lbann_weights_dir + 'e' + str(config.lbann_epoch_counts) + model + config.experiment_suff + '_generated.csv')
+    else :
+      return os.path.join(config.data_dir, model + config.experiment_suff + '_generated.csv')
+
+def get_reconstruction_path(config, model):
+    if(config.lbann_weights_dir):
+      return os.path.join(config.lbann_weights_dir + 'e' + str(config.lbann_epoch_counts) + model + config.experiment_suff + '_predicted.csv')
+    else :
+      return os.path.join(config.data_dir, model + config.experiment_suff + '_predicted.csv')
+
 
 def get_device(config):
-    return f'cuda:{config.gpu}' if config.gpu >= 0 else 'cpu'
+    return f"cuda:{config.gpu}" if config.gpu >= 0 else "cpu"
+
 
 def get_parser():
     parser = argparse.ArgumentParser()
-
-    parser.add_argument('--model', type=str, default='all', choices=['all'] + MODELS.get_model_names(),
-                        help='Which model to run')
-    parser.add_argument('--data_dir', type=str, default='../data',
-                        help='Directory for datasets')
-    parser.add_argument('--checkpoint_dir', type=str, default='./checkpoints',
-                        help='Directory for checkpoints')
-    parser.add_argument('--n_samples', type=int, default=30000,
-                        help='Number of samples to sample')
-    parser.add_argument('--n_jobs', type=int, default=1,
-                        help='Number of threads')
-    parser.add_argument('--gpu', type=int, default=-1,
-                        help='GPU index (-1 for cpu)')
-    parser.add_argument('--metrics', type=str, default='metrics.csv',
-                        help='Path to output file with metrics')
-    parser.add_argument('--train_size', type=int, default=None,
-                        help='Size of training dataset')
-    parser.add_argument('--test_size', type=int, default=None,
-                        help='Size of testing dataset')
-    parser.add_argument('--experiment_suff', type=str, default='',
-                        help='Experiment suffix to break ambiguity')
+    parser.add_argument(
+        "--model",
+        type=str,
+        default="all",
+        choices=["all"] + MODELS.get_model_names(),
+        help="Which model to run",
+    )
+    parser.add_argument(
+        "--data_dir", type=str, default="../data", help="Directory for datasets"
+    )
+    parser.add_argument(
+        "--checkpoint_dir",
+        type=str,
+        default="./checkpoints",
+        help="Directory for checkpoints",
+    )
+    parser.add_argument(
+        "--n_samples", type=int, default=1000, help="Number of samples to sample"
+    )
+    parser.add_argument("--n_jobs", type=int, default=1, help="Number of threads")
+    parser.add_argument("--gpu", type=int, default=-1, help="GPU index (-1 for cpu)")
+    parser.add_argument(
+        "--metrics",
+        type=str,
+        default="metrics.csv",
+        help="Path to output file with metrics",
+    )
+    parser.add_argument(
+        "--train_size", type=int, default=None, help="Size of training dataset"
+    )
+    parser.add_argument(
+        "--test_size", type=int, default=None, help="Size of testing dataset"
+    )
+    parser.add_argument(
+        "--experiment_suff",
+        type=str,
+        default="",
+        help="Experiment suffix to break ambiguity",
+    )
+    parser.add_argument(
+        "--vocab-path", type=str, default="", help="path to experiment vocabulary"
+    )
+    parser.add_argument(
+        "--model-path", type=str, default="", help="path to experiment model"
+    )
+    parser.add_argument(
+        "--config-path", type=str, default="", help="path to experiment config"
+    )
+    parser.add_argument(
+        "--lbann_weights_dir",
+        type=str,
+        default='',
+        help="Directory for LBANN weights for inference",
+    )
+    parser.add_argument(
+        "--lbann_epoch_counts",
+        type=int,
+        default=-1,
+        required=False,
+        help="LBANN epoch count at which to load trained model,not required if only one trained model is available",
+    )
+    parser.add_argument("--save_reconstruction", action='store_true')
     return parser
 
+
+# UNDER CONSTRUCTION FOR COMPATIBILITY WITH LOADING AND TRAINING LBANN MODELS
 def train_model(config, model, train_path):
     model_path = get_model_path(config, model)
     config_path = get_config_path(config, model)
     vocab_path = get_vocab_path(config, model)
 
+    #vocab_path = config.vocab_path    
+
     if os.path.exists(model_path) and \
             os.path.exists(config_path) and \
             os.path.exists(vocab_path):
@@ -81,34 +148,81 @@ def train_model(config, model, train_path):
                                                      '--n_jobs', str(config.n_jobs)])[0]
     trainer_script.main(model, trainer_config)
 
-def sample_from_model(config, model):
-    model_path = get_model_path(config, model)
-    config_path = get_config_path(config, model)
-    vocab_path = get_vocab_path(config, model)
 
-    assert os.path.exists(model_path), "Can't find model path for sampling: '{}'".format(model_path)
-    assert os.path.exists(config_path), "Can't find config path for sampling: '{}'".format(config_path)
-    assert os.path.exists(vocab_path), "Can't find vocab path for sampling: '{}'".format(vocab_path)
+def sample_from_model(config, model,test_path):
+    model_path = config.model_path if config.model_path != '' else get_model_path(config, model)
+    config_path = config.config_path if config.config_path != '' else get_config_path(config, model)
+    vocab_path = config.vocab_path if config.vocab_path != '' else get_vocab_path(config, model)
+
+    assert os.path.exists(
+        model_path
+    ), "Can't find model path for sampling: '{}'".format(model_path)
+    assert os.path.exists(
+        config_path
+    ), "Can't find config path for sampling: '{}'".format(config_path)
+    assert os.path.exists(
+        vocab_path
+    ), "Can't find vocab path for sampling: '{}'".format(vocab_path)
+
+    if config.lbann_weights_dir:
+        assert os.path.exists(config.lbann_weights_dir), (
+            "LBANN inference mode is specified but directory "
+            " to load weights does not exist: '{}'".format(config.lbann_weights_dir)
+        )
 
     sampler_parser = sampler_script.get_parser()
-    sampler_config = sampler_parser.parse_known_args([model,] + sys.argv[1:] + [
-                                                     '--device', get_device(config),
-                                                     '--model_load', model_path,
-                                                     '--config_load', config_path,
-                                                     '--vocab_load', vocab_path,
-                                                     '--gen_save', get_generation_path(config, model),
-                                                     '--n_samples', str(config.n_samples)])[0]
+    sampler_config = sampler_parser.parse_known_args(
+        [model,]
+        + sys.argv[1:]
+        + [
+            "--device",
+            get_device(config),
+            "--model_load",
+            model_path,
+            "--config_load",
+            config_path,
+            "--vocab_load",
+            vocab_path,
+            "--lbann_weights_dir",
+            str(config.lbann_weights_dir),
+            "--lbann_epoch_counts",
+            str(config.lbann_epoch_counts),
+            "--gen_save",
+            get_generation_path(config, model),
+            "--pred_save",
+            get_reconstruction_path(config, model),
+            "--n_samples",
+            str(config.n_samples),
+            '--test_path', 
+            test_path,
+        ]
+    )[0]
     sampler_script.main(model, sampler_config)
 
-def eval_metrics(config, model, test_path, test_scaffolds_path, ptest_path, ptest_scaffolds_path):
+
+def eval_metrics(
+    config, model, test_path, test_scaffolds_path, ptest_path, ptest_scaffolds_path, smiles_path,
+):
     eval_parser = eval_script.get_parser()
-    eval_config = eval_parser.parse_args(['--test_path', test_path,
-                                          '--test_scaffolds_path', test_scaffolds_path,
-                                          '--ptest_path', ptest_path,
-                                          '--ptest_scaffolds_path', ptest_scaffolds_path,
-                                          '--gen_path', get_generation_path(config, model),
-                                          '--n_jobs', str(config.n_jobs),
-                                          '--gpu', str(config.gpu)])
+    eval_config = eval_parser.parse_args(
+        [
+            "--test_path",
+            test_path,
+            "--test_scaffolds_path",
+            test_scaffolds_path,
+            "--ptest_path",
+            ptest_path,
+            "--ptest_scaffolds_path",
+            ptest_scaffolds_path,
+            "--gen_path",
+            #get_generation_path(config, model),
+            smiles_path,
+            "--n_jobs",
+            str(config.n_jobs),
+            "--gpu",
+            str(config.gpu),
+        ]
+    )
     metrics = eval_script.main(eval_config, print_metrics=False)
 
     return metrics
@@ -121,44 +235,60 @@ def main(config):
     if not os.path.exists(config.checkpoint_dir):
         os.mkdir(config.checkpoint_dir)
 
-    train_path = os.path.join(config.data_dir, 'train.csv')
-    test_path = os.path.join(config.data_dir, 'test.csv')
-    test_scaffolds_path = os.path.join(config.data_dir, 'test_scaffolds.csv')
-    train_path = os.path.join(config.data_dir, 'train.csv')
-    ptest_path = os.path.join(config.data_dir, 'test_stats.npz')
-    ptest_scaffolds_path = os.path.join(config.data_dir, 'test_scaffolds_stats.npz')
-
-
-    if not os.path.exists(train_path) or \
-            not os.path.exists(test_path) or \
-            not os.path.exists(test_scaffolds_path):
+    train_path = os.path.join(config.data_dir, "train10k.csv")
+    test_path = os.path.join(config.data_dir, "test.csv")
+    test_scaffolds_path = os.path.join(config.data_dir, "test_scaffolds.csv")
+    ptest_path = os.path.join(config.data_dir, "test_stats.npz")
+    ptest_scaffolds_path = os.path.join(config.data_dir, "test_scaffolds_stats.npz")
+
+    if (
+        not os.path.exists(train_path)
+        or not os.path.exists(test_path)
+        or not os.path.exists(test_scaffolds_path)
+    ):
         splitting_config = split_dataset.get_parser()
-        conf = ['--dir', config.data_dir]
+        conf = ["--dir", config.data_dir]
         if config.train_size is not None:
-            conf.extend(['--train_size', str(config.train_size)])
+            conf.extend(["--train_size", str(config.train_size)])
         if config.test_size is not None:
-            conf.extend(['--test_size', str(config.test_size)])
+            conf.extend(["--test_size", str(config.test_size)])
         splitting_config = splitting_config.parse_args(conf)
         split_dataset.main(splitting_config)
 
-    models = MODELS.get_model_names() if config.model == 'all' else [config.model]
+    models = MODELS.get_model_names() if config.model == "all" else [config.model]
     for model in models:
-        train_model(config, model, train_path)
-        sample_from_model(config, model)
-
+        if not os.path.exists(config.lbann_weights_dir):  # LBANN is inference only
+            train_model(config, model, train_path)
+        sample_from_model(config, model,test_path)
     metrics = []
+    smiles_paths_tag = ['sampling']
+    smiles_paths = [get_generation_path(config,model)]
+    if(config.save_reconstruction) :
+      smiles_paths.append(get_reconstruction_path(config,model))
+      smiles_paths_tag.append('exact recon')
     for model in models:
-        model_metrics = eval_metrics(config, model,
-                                     test_path, test_scaffolds_path,
-                                     ptest_path, ptest_scaffolds_path)
-        model_metrics.update({'model': model})
-        metrics.append(model_metrics)
-
+        for i in range(len(smiles_paths)):
+          model_metrics = eval_metrics(
+            config,
+            model,
+            test_path,
+            test_scaffolds_path,
+            ptest_path,
+            ptest_scaffolds_path,
+            smiles_paths[i],
+          )
+          model_metrics.update({"train size": config.train_size})
+          model_metrics.update({"test size": config.test_size})
+          model_metrics.update({"model": model})
+          model_metrics.update({"mode": smiles_paths_tag[i]})
+          metrics.append(model_metrics)
+    
     table = pd.DataFrame(metrics)
+    if(config.lbann_weights_dir):
+      config.metrics = os.path.join(config.lbann_weights_dir + 'e' + str(config.lbann_epoch_counts) + model + config.experiment_suff + '_metric.csv')
+    print("Saving computed metrics to ", config.metrics)
     table.to_csv(config.metrics, index=False)
-
-
-if __name__ == '__main__':
+if __name__ == "__main__":
     parser = get_parser()
     config = parser.parse_known_args()[0]
     main(config)
diff --git a/scripts/run_exp.py b/scripts/run_exp.py
new file mode 100644
index 0000000..18116b7
--- /dev/null
+++ b/scripts/run_exp.py
@@ -0,0 +1,290 @@
+import argparse
+import os
+import pandas as pd
+import importlib.util
+import sys
+
+from moses.models_storage import ModelsStorage
+from atom_models.gpt import GPT2Mol, GPT2MolTrainer, gpt2mol_parser
+
+def load_module(name, path):
+    spec = importlib.util.spec_from_file_location(name, path)
+    module = importlib.util.module_from_spec(spec)
+    spec.loader.exec_module(module)
+
+    return module
+
+
+MODELS = ModelsStorage()
+
+MODELS.add_model('gpt2mol', GPT2Mol, GPT2MolTrainer, gpt2mol_parser)
+
+split_dataset = load_module("split_dataset", "split_dataset.py")
+eval_script = load_module("eval", "metrics/eval.py")
+trainer_script = load_module("train", "train.py")
+sampler_script = load_module("sample", "sample.py")
+
+
+def get_model_path(config, model):
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_model.pt"
+    )
+
+
+def get_config_path(config, model):
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_config.pt"
+    )
+
+
+def get_vocab_path(config, model):
+    return os.path.join(
+        config.checkpoint_dir, model + config.experiment_suff + "_vocab.pt"
+    )
+
+
+def get_generation_path(config, model):
+    if(config.lbann_weights_dir):
+      return os.path.join(config.lbann_weights_dir + 'e' + str(config.lbann_epoch_counts) + model + config.experiment_suff + '_generated.csv')
+    else :
+      return os.path.join(config.data_dir, model + config.experiment_suff + '_generated.csv')
+    #return os.path.join(
+    #    config.data_dir, model + config.experiment_suff + "_generated.csv"
+    #)
+
+
+def get_device(config):
+    return f"cuda:{config.gpu}" if config.gpu >= 0 else "cpu"
+
+
+def get_parser():
+    #MODELS.add_model('gpt2mol', GPT2Mol, GPT2MolTrainer, gpt2mol_parser)
+    parser = argparse.ArgumentParser()
+    parser.add_argument(
+        "--model",
+        type=str,
+        default="all",
+        choices=["all"] + MODELS.get_model_names(),
+        help="Which model to run",
+    )
+    parser.add_argument(
+        "--data_dir", type=str, default="../data", help="Directory for datasets"
+    )
+    parser.add_argument(
+        "--checkpoint_dir",
+        type=str,
+        default="./checkpoints",
+        help="Directory for checkpoints",
+    )
+    parser.add_argument(
+        "--n_samples", type=int, default=30000, help="Number of samples to sample"
+    )
+    parser.add_argument("--n_jobs", type=int, default=1, help="Number of threads")
+    parser.add_argument("--gpu", type=int, default=-1, help="GPU index (-1 for cpu)")
+    parser.add_argument(
+        "--metrics",
+        type=str,
+        default="metrics.csv",
+        help="Path to output file with metrics",
+    )
+    parser.add_argument(
+        "--train_size", type=int, default=None, help="Size of training dataset"
+    )
+    parser.add_argument(
+        "--test_size", type=int, default=None, help="Size of testing dataset"
+    )
+    parser.add_argument(
+        "--experiment_suff",
+        type=str,
+        default="",
+        help="Experiment suffix to break ambiguity",
+    )
+    parser.add_argument(
+        "--vocab-path", type=str, default="", help="path to experiment vocabulary"
+    )
+    parser.add_argument(
+        "--model-path", type=str, default="", help="path to experiment model"
+    )
+    parser.add_argument(
+        "--config-path", type=str, default="", help="path to experiment config"
+    )
+    parser.add_argument(
+        "--lbann_weights_dir",
+        type=str,
+        default='',
+        help="Directory for LBANN weights for inference",
+    )
+    parser.add_argument(
+        "--lbann_epoch_counts",
+        type=int,
+        default=10,
+        help="LBANN epoch count at which to load trained model,not required if only one trained model is available",
+    )
+    parser.add_argument("--reconstruct",
+                            type=bool, default=False, required=False,
+                            help="Whether to reconstruct validation/test data",
+    )
+    return parser
+
+
+# UNDER CONSTRUCTION FOR COMPATIBILITY WITH LOADING AND TRAINING LBANN MODELS
+def train_model(config, model, train_path):
+    model_path = get_model_path(config, model)
+    config_path = get_config_path(config, model)
+    vocab_path = get_vocab_path(config, model)
+
+    #vocab_path = config.vocab_path    
+
+    if os.path.exists(model_path) and \
+            os.path.exists(config_path) and \
+            os.path.exists(vocab_path):
+        return
+
+    trainer_parser = trainer_script.get_parser()
+    trainer_config = trainer_parser.parse_known_args([model,] + sys.argv[1:] + [
+                                                     '--device', get_device(config),
+                                                     '--train_load', train_path,
+                                                     '--model_save', model_path,
+                                                     '--config_save', config_path,
+                                                     '--vocab_save', vocab_path,
+                                                     '--n_jobs', str(config.n_jobs)])[0]
+    trainer_script.main(model, trainer_config)
+
+
+def sample_from_model(config, model,val_path):
+    '''
+    model_path = config.model_path
+    config_path = config.config_path
+    vocab_path = config.vocab_path
+    '''
+    model_path = config.model_path if config.model_path != '' else get_model_path(config, model)
+    config_path = config.config_path if config.config_path != '' else get_config_path(config, model)
+    vocab_path = config.vocab_path if config.vocab_path != '' else get_vocab_path(config, model)
+
+    assert os.path.exists(
+        model_path
+    ), "Can't find model path for sampling: '{}'".format(model_path)
+    assert os.path.exists(
+        config_path
+    ), "Can't find config path for sampling: '{}'".format(config_path)
+    assert os.path.exists(
+        vocab_path
+    ), "Can't find vocab path for sampling: '{}'".format(vocab_path)
+
+    if config.lbann_weights_dir:
+        assert os.path.exists(config.lbann_weights_dir), (
+            "LBANN inference mode is specified but directory "
+            " to load weights does not exist: '{}'".format(config.lbann_weights_dir)
+        )
+
+    sampler_parser = sampler_script.get_parser()
+    sampler_config = sampler_parser.parse_known_args(
+        [model,]
+        + sys.argv[1:]
+        + [
+            "--device",
+            get_device(config),
+            "--model_load",
+            model_path,
+            "--config_load",
+            config_path,
+            "--vocab_load",
+            vocab_path,
+            "--lbann_weights_dir",
+            str(config.lbann_weights_dir),
+            "--lbann_epoch_counts",
+            str(config.lbann_epoch_counts),
+            "--gen_save",
+            get_generation_path(config, model),
+            "--n_samples",
+            str(config.n_samples),
+            '--val_load', 
+            val_path,
+            "--reconstruct",
+            str(config.reconstruct),
+        ]
+    )[0]
+    sampler_script.main(model, sampler_config)
+
+
+def eval_metrics(
+    config, model, test_path, test_scaffolds_path, ptest_path, ptest_scaffolds_path
+):
+    eval_parser = eval_script.get_parser()
+    eval_config = eval_parser.parse_args(
+        [
+            "--test_path",
+            test_path,
+            "--test_scaffolds_path",
+            test_scaffolds_path,
+            "--ptest_path",
+            ptest_path,
+            "--ptest_scaffolds_path",
+            ptest_scaffolds_path,
+            "--gen_path",
+            get_generation_path(config, model),
+            "--n_jobs",
+            str(config.n_jobs),
+            "--gpu",
+            str(config.gpu),
+        ]
+    )
+    metrics = eval_script.main(eval_config, print_metrics=False)
+
+    return metrics
+
+
+def main(config):
+    if not os.path.exists(config.data_dir):
+        os.mkdir(config.data_dir)
+
+    if not os.path.exists(config.checkpoint_dir):
+        os.mkdir(config.checkpoint_dir)
+
+    train_path = os.path.join(config.data_dir, "train10k.csv")
+    val_path = os.path.join(config.data_dir, "train5k.csv")
+    test_path = os.path.join(config.data_dir, "test.csv")
+    test_scaffolds_path = os.path.join(config.data_dir, "test_scaffolds.csv")
+    ptest_path = os.path.join(config.data_dir, "test_stats.npz")
+    ptest_scaffolds_path = os.path.join(config.data_dir, "test_scaffolds_stats.npz")
+
+    if (
+        not os.path.exists(train_path)
+        or not os.path.exists(test_path)
+        or not os.path.exists(test_scaffolds_path)
+    ):
+        splitting_config = split_dataset.get_parser()
+        conf = ["--dir", config.data_dir]
+        if config.train_size is not None:
+            conf.extend(["--train_size", str(config.train_size)])
+        if config.test_size is not None:
+            conf.extend(["--test_size", str(config.test_size)])
+        splitting_config = splitting_config.parse_args(conf)
+        split_dataset.main(splitting_config)
+
+    models = MODELS.get_model_names() if config.model == "all" else [config.model]
+    for model in models:
+        if not os.path.exists(config.lbann_weights_dir):  # LBANN is inference only
+            train_model(config, model, train_path)
+        sample_from_model(config, model,val_path)
+    metrics = []
+    for model in models:
+        model_metrics = eval_metrics(
+            config,
+            model,
+            test_path,
+            test_scaffolds_path,
+            ptest_path,
+            ptest_scaffolds_path,
+        )
+        model_metrics.update({"model": model})
+        metrics.append(model_metrics)
+    
+    table = pd.DataFrame(metrics)
+    print("Saving computed metrics to ", config.metrics)
+    table.to_csv(config.metrics, index=False)
+if __name__ == "__main__":
+    parser = get_parser()
+    config = parser.parse_known_args()[0]
+    print('run all CONFIG ', config)
+    main(config)
diff --git a/scripts/sample.py b/scripts/sample.py
index 03f8e0d..a20bd0e 100644
--- a/scripts/sample.py
+++ b/scripts/sample.py
@@ -4,14 +4,17 @@
 import rdkit
 import pandas as pd
 from tqdm import tqdm
+import os
 
 from moses.models_storage import ModelsStorage
-from moses.script_utils import add_sample_args, set_seed
+from moses.script_utils import add_sample_args, set_seed, read_smiles_csv
+from atom_models.gpt import GPT2Mol, GPT2MolTrainer, gpt2mol_parser
 
 lg = rdkit.RDLogger.logger()
 lg.setLevel(rdkit.RDLogger.CRITICAL)
 
 MODELS = ModelsStorage()
+MODELS.add_model('gpt2mol', GPT2Mol, GPT2MolTrainer, gpt2mol_parser)
 
 def get_parser():
     parser = argparse.ArgumentParser()
@@ -24,22 +27,41 @@ def get_parser():
 def main(model, config):
     set_seed(config.seed)
     device = torch.device(config.device)
-
     # For CUDNN to work properly:
     if device.type.startswith('cuda'):
         torch.cuda.set_device(device.index or 0)
 
+    if(config.lbann_weights_dir):
+        assert os.path.exists(config.lbann_weights_dir), ("LBANN inference mode is specified but directory "
+                                                       " to load weights does not exist: '{}'".format(config.lbann_weights_dir))
+
+    
     model_config = torch.load(config.config_load)
+    trainer = MODELS.get_model_trainer(model)(model_config)
     model_vocab = torch.load(config.vocab_load)
     model_state = torch.load(config.model_load)
 
-    model = MODELS.get_model_class(model)(model_vocab, model_config)
-    model.load_state_dict(model_state)
+    model = MODELS.get_model_class(model)(model_vocab, model_config)  
+    if os.path.exists(config.lbann_weights_dir): 
+        model.load_lbann_weights(config.lbann_weights_dir,config.lbann_epoch_counts)
+    else:
+        # assume that a non-LBANN model is being loaded
+        model.load_state_dict(model_state)
     model = model.to(device)
     model.eval()
 
+    if(config.save_reconstruction) :
+      test_data = read_smiles_csv(config.test_path)
+      print("Reconstructing ", len(test_data), " of ", config.test_path," test samples")
+      test_loader = trainer.get_dataloader(model, test_data, shuffle=False)
+      #tqdm_data = tqdm(test_loader, desc='Reconstruction (batch #{})'.format(batch+1))
+      tqdm_data = tqdm(test_loader, desc='Reconstruction')
+      model.reconstruct(tqdm_data,config.pred_save)
+      print("Reconstructed samples of ", config.test_path, " saved to ", config.pred_save)
+
     samples = []
     n = config.n_samples
+    print("Generating Samples")
     with tqdm(total=config.n_samples, desc='Generating samples') as T:
         while n > 0:
             current_samples = model.sample(min(n, config.n_batch), config.max_len)
@@ -49,6 +71,7 @@ def main(model, config):
             T.update(len(current_samples))
 
     samples = pd.DataFrame(samples, columns=['SMILES'])
+    print("Save generated samples to ", config.gen_save)
     samples.to_csv(config.gen_save, index=False)
 
 if __name__ == '__main__':
diff --git a/scripts/train.py b/scripts/train.py
index f0d1b9f..0b1812c 100644
--- a/scripts/train.py
+++ b/scripts/train.py
@@ -6,11 +6,13 @@
 
 from moses.script_utils import add_train_args, read_smiles_csv, set_seed
 from moses.models_storage import ModelsStorage
+from atom_models.gpt import GPT2Mol, GPT2MolTrainer, gpt2mol_parser
 
 lg = rdkit.RDLogger.logger()
 lg.setLevel(rdkit.RDLogger.CRITICAL)
 
 MODELS = ModelsStorage()
+MODELS.add_model('gpt2mol', GPT2Mol, GPT2MolTrainer, gpt2mol_parser)
 
 def get_parser():
     parser = argparse.ArgumentParser()
diff --git a/scripts/zinc10Kckpt/vae_config.pt b/scripts/zinc10Kckpt/vae_config.pt
new file mode 100644
index 0000000..a9d8546
Binary files /dev/null and b/scripts/zinc10Kckpt/vae_config.pt differ
diff --git a/scripts/zinc10Kckpt/vae_model.pt b/scripts/zinc10Kckpt/vae_model.pt
new file mode 100644
index 0000000..5ae9247
Binary files /dev/null and b/scripts/zinc10Kckpt/vae_model.pt differ
diff --git a/scripts/zinc10Kckpt/vae_vocab.pt b/scripts/zinc10Kckpt/vae_vocab.pt
new file mode 100644
index 0000000..6116c8a
Binary files /dev/null and b/scripts/zinc10Kckpt/vae_vocab.pt differ