diff --git "a/tmp-spec-checkpoint-15000/generated_smiles.csv" "b/tmp-spec-checkpoint-15000/generated_smiles.csv" new file mode 100644--- /dev/null +++ "b/tmp-spec-checkpoint-15000/generated_smiles.csv" @@ -0,0 +1,99175 @@ +,SMILES +0,C(=O)(C(C)(C)C(N)=O)NC1CC(C(C)NC(c2nc(C)n(C)c2)=O)C1 +1,N1(C(c2cncc(N(C)C)c2)=O)CCN(c2nc(Cl)c(C#N)s2)CC(O)C1 +2,C1(NC(C2N(C(C)=O)CCCC2)=O)CN(C(C2CC2c2cccs2)=O)CC12CC2 +3,C(=O)(C1=CS(=O)CCC1)N1CCC(CN(C)C(C2CCCN2C)=O)C1 +4,c1(C(=O)NC(CCCNC(C2C(C(=O)OC)C2)=O)CO)ccc2ccn(C)c2c1 +5,c1(C(N2CC(O)(C(C)NC(c3cc(C)[nH]n3)=O)C2)=O)cc(Cl)sc1Cl +6,CC(C)CC(O)CC(=O)NC(Cc1cnc[nH]1)C(N1CCC(C(N)=O)CC1)=O +7,C1(NC(=O)CN2CCOCC2=O)CS(=O)(=O)CC1NC(=O)CC1(n2cccn2)CC1 +8,c1(CCC)ccc(C(=O)NCCC2(NC(C3CCC3C)=O)CCC2)s1 +9,C(=O)(C1=Cc2ccccc2C1)NCC(C(C)(C)C)NC(C1N(C)CC(O)CC1)=O +10,N1(C(CNS(N)(=O)=O)=O)CCN(C(=O)Cc2n[nH]c3ccccc23)C2(CCC2)C1 +11,N1(C(C(c2n(C)cnc2)=O)=O)CCC2(NC(=O)CN3CCC(O)CC3)CCCC12 +12,C#Cc1ccc(C(=O)NCC2CC(O)CN2C(C2CC2c2cccs2)=O)o1 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+19681,CC(C)C(C)(C)C(=O)NCC(=C1CN(C(C2CNC(=O)C2)=O)C1)F +19682,C1(NC(CC=C)=O)Cc2ccccc2C1NC(=O)CC1C(=O)ON=C1C +19683,C1(F)(CNC(c2cc(C)nn2C)=O)CCN(C(=O)C(C)(Cl)Cl)CC1 +19684,C12(C(OC(F)F)=O)CC(CC3C(CC(=O)NC(C4CC4)C)C3)(C1)C2 +19685,Cc1cccc(C(=O)NCC(c2ccccc2)N(C(=O)CCN2CCC2)C)c1C +19686,C=CC1(CNC(C2CC(OCC)CN2C(=O)Cc2c[nH]nc2)=O)CCCC1 +19687,Cn1c(CCc2ccco2)ccc1C=O.N1(CC=O)CCCC1 +19688,c1(C(=O)NC2CCC(NC(c3coc(O)n3)=O)CC2)ccc2c(c1)CCCC2=O +19689,C1(CC)CN(C(C23CC(F)(C2)C3)=O)CCC1NC(c1conc1C)=O +19690,C1(COC(CC2CCC(C)O2)=O)OC(=O)NC1(C)C +19691,C(CCCCC(=O)N(C1CCN(C(c2cc(C)co2)=O)C1)C)OCC +19692,c1(C(N(C(C)C(=O)Nc2ccc(CC)nc2)CCC)=O)[nH]ccc(=O)c1C +19693,CC1(C)C=C(C(=O)NC(C)(CNC(C2(N3CCCC3)CC2)=O)C2CC2)C1 +19694,C(=O)(CC(C)(C)C(F)F)NCCCCC(C)NC(C1CCS(=O)(=O)C1(C)C)=O +19695,c1(NC(=O)CN2C(=O)Nc3cccc(c3)C2)cccc(Br)c1F.C(C)(C)(C)OC +19696,c1(CN(c2nnc(C3CCCC3)n2CCC#N)C)cc(Cl)ccc1F +19697,C1(NC(C(C)=CC2CC2)=O)CCC(C)N(C(=O)CCCn2ccccc2=O)C1 +19698,C(=O)(CC(C)(C)N(C(=O)C(C)n1cncn1)C1CC1)NC(C)C1CC1 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+19716,C1(N(C(=O)C(C)c2cc[nH]n2)CC(=O)NCCC)CCCC12CCNCC2 +19717,c1(C(=O)NC(COC)CCS(C)(=O)=O)ccc2n1CCNC2 +19718,N1(C(c2nc(CNC(C3N(C)CCOC3)=O)oc2)=O)CCC(O)C(O)C1 +19719,C1(CC(=O)N(C2CCN(C(C34COCC(C3)C4)=O)C2)CC)CC2CCC1C2 +19720,Cc1cccc(F)c1CC(=O)Nc1nc(CC(=O)NC(c2cncn2C)C)cs1 +19721,c1(C(=O)NC2C(C(=O)NCCC(C)C)C2)ccc2ccc(O)nc2c1 +19722,CC1CCCN(C(c2cccnn2)=O)C1CCNC(c1cc(F)ccc1Br)=O +19723,N1(C(C(C=CCCC)O)=O)CCCC(C)(CNC(=O)CN2CCCC2CO)C1 +19724,NC(=NCC1CCCN1C1CC1)NCC1CC1(Cl)Cl.c1(C(C)C)conc1C +19725,c1(CC)nc(O)c(C(=O)NC2CCCCC2CNC(C2(C)CC=CC2)=O)cc1C +19726,N1(C(c2c(CC)ncnc2)=O)CCC(C(=O)NCCC(C(C)C)OC)C(O)C1 +19727,C1(C(N(CCC)C(C)C)=O)CCCC(NC(C2CCC(=O)NC2)=O)C1 +19728,N1(C(c2cc(I)ccc2Br)=O)CCC2C(CCN2C(=O)CC2CCCCO2)C1 +19729,N1(C(Cn2c(CC)nnn2)=O)CCC2CCC(C1)N2C(=O)Cc1cc(C2CC2)on1 +19730,C(C(C)C(F)C(=O)NCC(n1ccnn1)C)NC(c1scc(CC)c1)=O +19731,c1(OC)cc(Cl)ccc1C(F)(F)C(=O)NC1CCN(C(=O)C=CC=C(Cl)Cl)CC1O +19732,CCC1=C(C(=O)NC2(C)CCN(C(c3cnn4c3CCC4)=O)C2)SCCO1 +19733,c1(C2CN(C(C(c3cccs3)SC)=O)C2)nccc(C)n1.C1=CC(=O)NC(C)(C)C1 +19734,C1(C(=O)NC(C2(O)CN(C(C(c3ccccc3)OC)=O)C2)C)C2CC2C2CC12 +19735,C1(CC(=O)NC2C(OC)CCCC2)C2CCCC2N1C(c1nscc1C)=O +19736,N1(C(C2CC3CCC(C2)N3C2CC2)=O)CCC2CCN(Cc3ccccc3)CC12 +19737,N1(C(Cc2ncc(C)[nH]2)=O)CCC2C(CCCN2C(C2CC2Br)=O)C1 +19738,C1(C(=O)NCC2C(NC(c3cc(C(C)=O)on3)=O)C2)CCCC1S(C)(=O)=O +19739,CCS(=O)CC(=O)N1CC(O)CC1CC(=O)NCC(O)CF +19740,Cn1nc(C2CCC2)cc1C(=O)NCCCCCCNC(C12CCC1C2)=O +19741,C(=O)(CC(C)NS(C)(=O)=O)NCC(CC)NC(c1sccc1Br)=O +19742,N1(C(C(C(CC)C)O)=O)CCCC2(C1)CN(C(=O)CN1CCP(C)(=O)CC1)C2 +19743,CC1(C)CCOC(C(=O)NC2C=CC(C(=O)NC3CN4CCCC3C4)C2)C1 +19744,c1(C(=O)NC(CC=C)CNC(=O)C(C)(C)c2cscc2Cl)cc(N(C)C)ccn1 +19745,C1(C(=O)NOCC2CCC2)C(C2CC2)CCN1C(c1cccc2occc12)=O +19746,c1(OCCC(=O)NC2CC(F)(CNC(=O)NC3CC3Cl)C2)ccccc1F +19747,N#CC1(C(=O)NC2CN(C(=O)CCCCCNC(N)=O)C2)CC2CCC1CC2 +19748,C(=O)(C(CC(N)=O)NC(=O)COC1CCCOC1)NCC(C=C)O +19749,C=CCCCC(=O)N(C1CN(C(C2(C3CCC3)CC2)=O)C1)C 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+25894,C(C1=NOC2CN(C(=O)C(F)(F)C3CC3)CC12)NC(c1nccc(CC)c1)=O +25895,C=CC(CC(=O)NCC(C)(Cn1cccn1)NC(=O)CCOCC)c1ccco1 +25896,C(=O)(C1=NN2CCC(C)N=C2N1)NC1CCCC(NC(C(C)=CC)=O)C1 +25897,c1(OC)ccc(CO)cc1C(=O)NCC(C)(C(C)C)NC(C1CC1C)=O +25898,C1(NC(c2cnc(CC)o2)=O)CCCN(C(C2(c3ccno3)CC2)=O)CC1F +25899,Cc1nc(NC(C2CCCN2C(c2ccncc2O)=O)=O)cnc1Cl +25900,C1(CC(=O)NCCCN(C(=O)CC2CCCC23CC3)C)CCC(C)(C)CO1 +25901,N1(C(C(c2cn(C)nc2)NC(CCC(F)CN=[N+]=[N-])=O)=O)CC(O)CC12CCOC2 +25902,N1(N2C(C(=O)Nc3ccc(Cl)c(Cl)c3)COCC2)CC2CC1CC2(F)F.C=O +25903,C1(NC(CN(C(COC)=O)C)=O)CN(C(=O)CN(C)C2CC2)CC2(CC2)C1 +25904,O=C(C#Cc1ccccc1)N1CCC(c2ccccc2)(N)C1.c1(N)ncncc1F.CC +25905,N12CC(CC13CCOCC3)NC2=O.N1(C(C2CC2)=O)C2CCCC1CC2 +25906,c1(C(=O)NC(C)(C)CCCNC(=O)CC2(C#N)CC2)ccc2nonc2c1 +25907,c1(N2CC(C)C=C(C)C2)nc(NCCc2c[nH]ccc2=N)c2ccsc2n1 +25908,C(=O)(CC(CC1CC1)NC(=O)C(O)COC)NCC1(C2CC2)C(C=C)C1 +25909,N1(C(c2cc(OC)cc(OC)c2)=O)CC(O)CC12CCN(C)CC2 +25910,C(C)(CN=c1[nH]c(=NC2CC2c2cccs2)c2ccccc2[nH]1)c1ccc(C)cc1 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+37884,c1(NC(=O)Nc2cnc(C(F)F)s2)cccc(SCCC(F)F)c1 +37885,c1(NCCCNC(C2CCCN(C)C2)=O)nc(-c2ccccn2)nc2sccc12 +37886,C(=O)(C(O)C(C)(C)C)NC1CC(C)(NC(c2nc(CN3CCOCC3)cs2)=O)C1 +37887,C#CCCC(O)C(=O)N1CCCN(C(=O)C(C(C)(C)C)NC(C)=O)CC1 +37888,Cc1ccnc(F)c1NC(c1nc(C(=O)Nc2ccc(O)cc2Br)cs1)=O +37889,C12(C(CNC(c3cn(C(C)(C)C)nn3)=O)NC(C=CC(C)C)=O)CCC(CC1)C2 +37890,O=C(C(CO)NC(=O)CC1(O)CCC1)NC1CCCCC1 +37891,N1(CCc2c(C)cccc2)C2CCCC1CN(C(C1CCC(C)O1)=O)C2 +37892,N#Cc1c(C(N2CC(CNC(=O)CCC3CCC(C(N)=O)O3)C2)=O)cccc1F +37893,N1(C(C2(OC)CC(C)C2)=O)CCC(C2(O)CN(C(c3nnn(C)c3N)=O)C2)CC1 +37894,CCCCC(C)CCC(=O)N(CC(C)O)CCNC(c1cccc(C)c1N)=O +37895,c1(C(N2CCC(NC(C3(CC#C)CC3)=O)C(O)C2)=O)ccc2nc(C)[nH]c2c1 +37896,Cc1c(C(N2CCCN(C(c3ccc[nH]3)=O)CC2)=O)sc2[nH]cnc(=S)c12 +37897,C1(NC(C2C(OCC)C2C)=O)CCS(=O)(=O)C12CN(C(=O)Cn1cc(CO)nn1)C2 +37898,C(C)(C(C(=O)NC1CC(O)C1SC)NC(C1OCCC1(C)C)=O)OC +37899,C1(C(N2C(C)C(NC(c3cscc3Br)=O)CC2)=O)CCn2nncc2C1 +37900,N1(C(C2CC(C(C)C)C2)=O)CCCC2(NC(C3CCCOC3)=O)CCCC12 +37901,Cc1nn(C)nc1C(=O)NCC1(CNC(c2cc(Cl)cs2)=O)CCCC1 +37902,O=S(=O)(c1cnc(Cl)c(CC2CC2(Cl)Cl)c1)N1CCN(CC(F)F)CC1 +37903,c1(OC)cccc(-c2cc(C(=O)OCCCn3cc(Cl)cn3)no2)c1 +37904,Cc1[nH]c(CN2CC3CC2C3C(=O)Nc2ccc(Br)c(Cl)c2C)c(C)c1[N+](=O)[O-] +37905,CCC(C)CC(C)C(=O)NCC1CC2CCC1N(C(c1cnnc(Cl)c1)=O)C2 +37906,C1(CNC(c2c[nH]c(=N)o2)=O)CCN(C(=O)C(F)C2CCC2)CC1(F)F +37907,N1(C(Cc2c(C)occ2)=O)CCC(CNC(=O)CC(C)(C)C)C1C +37908,N1(C(c2cc(OCCC#C)ncc2)=O)CCC(C)N(C(=O)C(O)C=CC)CC1 +37909,C1(C(N2CCC3CN(C(C4=C(C)OCC4)=O)C3C2)=O)CC2CCC1CC2(F)F +37910,C(CC(C)C)(CC(C)C)(C1CCCCC1)NCc1nnnn1C.CCCCOCC=O +37911,C1(C(=O)NC(CC)C2CCC2)(NC(=O)Cc2cccs2)CSC1 +37912,c1(CC)c(C(N2CCCC2C2CCCOC2)=O)cnn1C(C)(C)C +37913,c1(OC)cnc(C(=O)NC2(C)CC(NC(c3n[nH]cc3OC)=O)C2)c(F)c1 +37914,C1(NC(c2ccc(N3CCC3)nc2)C)CCN(Cc2cnn(C)c2)C(C)C1 +37915,C#Cc1ccc(C(=O)NC2C3CC2N(C(C2CCC(=O)N(C)C2)=O)C3)nc1 +37916,C(=O)(CCCCc1cn(C2CCC(C(=O)OC(C)COC)C2)nn1)OCC +37917,C1(C(N2CC(NC(C=C(C)C3CC3)=O)C(CO)CC2)=O)CCc2nc[nH]c2C1 +37918,c1(C(N2CCC(C(C)NC(=O)Cc3nc(C(F)(F)F)n[nH]3)C2)=O)cncc(Cl)c1 +37919,c1(CC(N2C(C)(C(=O)NCC(C)OCC#C)CC2)=O)ccc(C)c(C)c1 +37920,C(=O)(CCN(OC)C(=O)CCCCCNC(=O)CC1CCCC2CC12)OC +37921,c1(C(=O)NC2(C)CC(C(N(CC(C)SC)C)=O)C2)cccc(F)c1F +37922,c1(C(=O)NC2(CCNC(C(C)c3ccco3)=O)CCC2)cnc2sccc2c1 +37923,C1(CNC(C2(COC)CCCO2)=O)CC(C)CN(C(=O)C(C)(C)SC)C1 +37924,c1(C(=O)OC(C)(C)C)cc(C(=O)NCCCOCCOC2CCCCC2)no1 +37925,C(CCC(C)(C)OC)NC(c1c(CC)csc1)=O.C1=CCNC1=O +37926,C(C)(CO)(C(=O)NCCC1CCC(=O)N1)NC(CC(C)F)=O +37927,C1(NC(c2n[nH]c(O)n2)=O)CC2CN(C(c3ccnnc3Cl)=O)CC12 +37928,C(=O)(C(C)(C1CCC1)NC(=O)COCC1CCCO1)N(CCCO)C +37929,C(N=c1cc2c(c[nH]1)CCCC2)C1(NC(c2c(CCOC)ocn2)=O)COC1 +37930,c1(C(=O)NC(C(C)(C)NC(C(CCSC)O)=O)C)ccc(C2=NOC(=O)C2)cc1 +37931,CCCCC(N=c1ccn2ncc(S(=O)(=O)N(C)CCNC(C)=O)c2[nH]1)C(C)C +37932,c1(C(N2CC3CN(Cc4c(OC)nccc4)C3C2)=O)cc(C)c(Cl)cc1Cl +37933,C(=O)(C1CCCc2n[nH]cc21)NCC1(NC(=O)C(Cl)=CCl)CC(OC)C1 +37934,c1(C(N(CCNC(Cc2c(C)scc2)=O)C2CC2)=O)cc2cccc(F)c2nc1O 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+56340,c1(NC(c2n(C)nnc2)c2nnnn2CC2CCCO2)ccc(O)c(F)c1 +56341,C=CC1(C(N2CCOC(C#N)C2)=O)CCN(C(c2cc(CC)no2)=O)CC1 +56342,C(=O)(CCCOC(C)(C)C)N1CC(NC(C=C(C)C(F)F)=O)C1 +56343,C(=O)(C(C)(COC)OC)NCC(CNC(C(C=C)C)=O)OC +56344,N1(C(C2CC(=C3CC3)C2)=O)CCCC2C1CCN2C(=O)CN1CSCCSC1 +56345,C(CCCCC(=O)N1CCN(C)C(C2CC2)C1)SCC.C(C(C)O)O +56346,c1(CC)ccc(C)cc1C(N1CCC(C2CCCN(C(C3C(C)C3C)=O)C2)C1)=O +56347,N1(C(c2n[nH]c3c2CCC3)=O)CCC2CN(C(C3(CC(F)F)CC3)=O)CCC2C1 +56348,C#Cc1cc(C(=O)NCC(C)(C2CCC2)NC(=O)C=CC2CCCC2)ccc1C +56349,C(CCO)(C(C)(C)C)NC(CCC(C)NC(=O)CCc1ncccn1)=O +56350,c1(NC(=O)CNC(=O)NCC2CCCN2CC(c2cccnc2)=O)ccc(F)cc1 +56351,c1(C(N2CCC(CC(C)O)CC2)C(=O)NCCCC2CC2)cc2occc2s1 +56352,c1(SCC(=O)NCC2C(CNC(C(N)=O)=O)C2)ccc(F)c(F)c1 +56353,c1(CC)nnsc1C(=O)NCC(C)(O)CNC(=O)CCC1CCCOC1 +56354,C(=O)(C(C)(O)CC(F)F)NCC(CNC(CCn1c(C)nc(C)n1)=O)(C)C +56355,c1(C(N2CC(CC(F)C(N3CC(F)(C4CC4)C3)=O)C2)=O)ccc(F)cc1F.C +56356,ON(CC)C(=O)CNC(=NCCc1ccc(SC)cc1)NCC.C1(C)CCCCC1 +56357,CC(C)(CC(=O)NCC(C)(C)NC(=O)Cn1nnc(=N)[nH]1)CC(F)F 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+56375,c1(CC)ccc(C(c2nnnn2C2COC2)Nc2ccc(C)nc2)c(C)c1 +56376,N1(C(c2ccnc(OC(C)C)n2)=O)CCC(NC(=O)C(=CC(C)(C)C)N)C(C)C1 +56377,Cc1nc(N(CC(C)CNC(c2cn(-c3ccn(C)n3)cn2)=O)C)c(C)c(C)n1 +56378,C(=O)(NN1CCCC1C(=O)NC1(CN(C)C)CC1)c1c(C)ncs1 +56379,CC(C)CC(C(=O)NC(C1CCOC1)CO)ONC(c1ccc(N)cn1)=O +56380,C(=O)(C(O)CC(C)C)N1C(CCNC(c2c(OC)noc2C)=O)CSCC1 +56381,c1(C(=O)OCC)cnc(N(C)CC2CCCN2C(C2CC23CC3)=O)s1 +56382,N1(C(CCOCC)=O)CC2(CCC(NC(=O)C(=O)NCC(F)F)CC2)C1 +56383,c1(C(=O)OC)ccc(C2COC2)cc1.N12CCCC1C(=O)C1CC1CNC2=O +56384,c1(NC)c(C(N2CCCC(CCF)C2)=O)sc2nccnc12 +56385,C1(NC(Cc2nc(C(C)C)sc2)=O)CCN(C(=O)Cc2cnsc2)CC1C +56386,C1(C2(O)CCOCC2)(C(=O)NC2CC3CC(NC(C(CC=C)C)=O)C2C3)CC1 +56387,C=CCC(CC(=O)OCC)OCC.c12ccc(cc1)ONCCCNC2=O +56388,N1(C(c2cnc(OC)nc2)=O)CCC2C(NC(=O)C=CC3CCCC3)CC12 +56389,C1(C(=O)NCC(O)C(=O)NC2CC(CO)C2)CCC(O)CC1 +56390,C(C)(CCC(=O)N(Cc1ccccc1)Cc1cccc(C)c1)OC(C)=O +56391,Cc1nc(C2CC2)ncc1C(N1CCOC(C2(O)CC2)C1)=O +56392,C(=O)(C(CC(N)=O)NC(c1ccccc1)=O)N(CC(O)C1CCC1)C 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+56894,N1(C(C2CC(C#C)(O)C2)=O)CCC(C)C(NC(C2CC(O)C(F)C2)=O)C1 +56895,CC(c1ccccc1)=CC(N1CC(C)(OCC(=O)NCC2CC(C)CO2)C1)=O +56896,N1(C(C(C)(C)C2CCCO2)=O)CCC2C(C1)CN2C(c1cnn(C(F)F)c1)=O +56897,c1(N(CC(N2C(CNC(C(C)SC)=O)CC2)=O)C)ccccc1[N+](=O)[O-] +56898,CC(C)C(C(C)NC(=O)Cn1cnccc1=O)NC(=O)CCn1cnccc1=O +56899,CN1CCN(C(=O)CC2(C#N)CCCCC2)CC1CNC(c1cnc[nH]1)=O +56900,CC1CCC(O)(CNC(c2ccc(CNC(=O)CC3CC3(C)C)nc2)=O)C1 +56901,C(=O)(C(C)(C)C(=O)N1CCC(C(C)C(=O)NCC(C)(O)CC(=O)OC)CC1)OC +56902,c1(N(C2CC3(C2)CC(N)C3)C(c2ccc(C)c(Cl)c2)=O)ncc2ccsc2n1 +56903,N1(C(C2CN(C(=O)NC)C2)=O)CC2C(CNC(c3ccncc3O)=O)C2C1 +56904,c1(C(=O)OC)[nH]c2cc(NC(c3ccc(I)c(Cl)c3)=O)ccc2c1-c1nn[nH]n1 +56905,c1(C(C)C)nnnn1CCCC(=O)N1CC(O)(CNC(C2C(C)(C)C2(F)F)=O)C1 +56906,Cc1[nH]c2ccccc2c1C(=O)NC(C)CN(C(=O)CC1CC(F)C1)C +56907,C1(C)(C(=O)NCC(CNC(c2ccc(CC)nc2)=O)O)CC(C(C)C)=NO1 +56908,C(=O)(C1CCCn2cncc21)Nc1c(OC)cccc1 +56909,Cc1ccc(C(=O)NC2CCN(C(=O)Cc3nc(=N)[nH][nH]3)C(C)C2)cc1CO +56910,CC(C(C)(C)C(=O)NC1CCN(C2CC2)C1=O)NC(=O)C1=COCC1 +56911,Cc1cc2[nH]c(C(N3CCCC(CCNC(c4ccccn4)=O)C3)=O)cc2o1 +56912,C(CCCCNC(=O)Cc1cncnc1)NC(c1cnn(C(F)F)c1)=O +56913,C1(NC(C(C2(O)CCCCC2)CC)=O)CCN(c2cc(C(F)F)ncn2)CC1O +56914,c1(C(N2CCC(OCc3cc(C)ns3)C2)=O)ccc(CN2CCCCC2)cc1 +56915,CCCC(CC)CC(=O)N(C1CCN(C(C23CCC(N=[N+]=[N-])C2C3)=O)CC1)CC +56916,c1(CNC(C(CCC)(C)CC)=O)cccc2c1CN(C(C1CC1(C)CC)=O)C2 +56917,c1(CCCC(=O)NCCN(C(C2C(C=C)C2)=O)C)ccccc1Br +56918,Cc1nn(C)c(Br)c1C(N1CCCC(N(C(=O)CCOC2CC2)CCO)C1)=O +56919,C(=O)(CCCC(C)(F)F)CNC(C1(C(=O)NCc2cccc(COC)c2)CC1)=O +56920,C1(NC(C2CC(=O)NC2)=O)C2CC1CN(C(C1CCN(C(N)=O)CC1)=O)C2 +56921,C(C)(CCN(C(=O)C(F)n1cccn1)CC)NC(COC(CC)C)=O +56922,c1(CC)cc(C(=O)NC(CNC(=O)CN2CCCC2=O)CC)ccc1C +56923,C(=O)(CS(=O)(=O)CC(=O)OC(C)(C)C)N(CC(C)C(=O)Cc1ccnc2c1CCO2)C +56924,N1(C(COCC(N2CCCC2)C)=O)CCC(O)(NC(=O)CSc2ccccc2)C1 +56925,O=C(C1=NOC2(CCC2)C1)NC1CC1CNC(=O)COc1c(Cl)cccc1Cl +56926,C1(NC(CSc2ccc(C)cc2)=O)CN(C(=O)CNc2cnn(C)c2)CCC1F +56927,C1(C)(C(N(CC(C)SC)C)=O)CCCN1C(c1sccc1CO)=O 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+57527,C1(NC(C2(CCN(C)C)CC2)=O)CCC(NC(=O)CN2CCOCC2)C1 +57528,C1(C(=O)NCC(C(C)O)C)CCOCCN1C(C1CCC(O)CC1)=O +57529,N1(C(C2CN(CC)C(=O)C2)=O)CC(NC(c2cnc(C)n2C)=O)C(C2CC2)C1 +57530,CCCCCCC(C)CC(=O)NC1(COC)CN(C(c2c[nH]nc2[N+](=O)[O-])=O)C1 +57531,c1(C(N(CCCC)C2CCC2)=O)cc(CNC(c2coc(C3CC3)n2)=O)[nH]n1 +57532,C(=O)(CCCC(=O)NCc1csc(C(N2CCC(COC)C2)=O)c1)OC +57533,CC(C)CC(C(=O)N(C)C)N(C)C(c1nccnc1C(N)=O)=O.C1(=O)CN1C +57534,C(C(C)(C)C(C)C)N(CCOCC(=O)N(CC(=O)N)CC)C.C1(SCC)CCC1 +57535,C1(NC(C(N2C(=O)CCC2=O)C)=O)CCN(CCc2ccc(F)c(F)c2)CC1F +57536,c1(C2(C(N3CC(C)(NC(c4c(Cl)cn(C)n4)=O)C3)=O)CC2)ccccc1C#N +57537,C1(OC)CCCC1C(=O)NC(C)CCNC(c1cn(C)cn1)=O +57538,C(C(CO)CC(C)(C)C)NC(=O)NC(CC(C)C)CCc1ccc(F)cc1 +57539,N1(C(c2c(CNC(c3nc(CCC)oc3)=O)c[nH]n2)=O)CC(O)CC1CC +57540,c1(OC)ncnc(C(N2CCCC2CCNC(C2(CC(C)C)CC2)=O)=O)c1F +57541,C1(NC(CCn2c(C)ncc2)=O)CCCC(CN(C)C(c2nn(C)cc2Cl)=O)C1 +57542,C(=O)(C1CCCc2cc(C#N)ccc21)NCCN(C(C(CN(CC)CC)F)=O)C +57543,C=CC(C)CN=C(NCC1CCCO1)NCC1(C(C)(F)F)CCOCC1 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+57561,CC1(C)CC1(C(=O)NCCOc1ccccc1)NC(=O)C=CC(F)F +57562,c1(NC2C3N(C(c4cc(CCC)on4)=O)CC(CC3)C2)ncc(Cl)cc1[N+](=O)[O-] +57563,C1(CC#C)CCCCCN1CC(=O)Nc1cc(O)cc(O)c1.c12ccc(cc1)s2 +57564,N1(C(c2c(CC)occ2)=O)CCC(C)C(NC(c2cc3c([nH]2)CCCC3)=O)C1C +57565,c1(CN2CC(NC(c3nc(Cl)ccc3F)=O)C(F)C2)ccn2ccnc2c1 +57566,N#Cc1cncc(NC(c2nc(C3(O)CCOCC3)cs2)=O)c1 +57567,Cc1cc(C)c(C(=O)N(C)CC2CCCCN2C(=O)C2=CC(C)C2)cn1 +57568,C1(NC(=O)C(O)C2CCCC2)CCN(C(=O)CCc2cnc(-c3ccsc3)o2)C1 +57569,C12(C(N(CCCn3cc(C(CSC)C)nn3)C)=O)CC3CC(C1)CC(C)(C3)C2 +57570,c1(CC)ccc(N)c(C(=O)NC2CC3CC(NC(C4CCN(C)C4=O)=O)CC23)c1 +57571,N1(C(C)COC2CCCCC2)CCCC(NC2CC2)C1 +57572,N1(C(c2c(C)nc[nH]2)=O)CC(C)CCC1CNC(c1cc(C(N)=O)c[nH]1)=O +57573,N1(C(CSC)=O)CCC(CNC(=O)C=Cc2ccccc2C(F)(F)F)C12CCC2 +57574,C#CCC(O)C(=O)N1CCC(NC(c2cnn(COC)c2CC)=O)C1 +57575,S(=O)(=O)(c1ccc2c(c1)NCC2)NCC(=O)Nc1ccccc1C(F)(F)F +57576,N1(C(Cc2c(C)non2)=O)CC2C(CN(C(=O)C=CC(=O)NC3CC3)C)C2C1 +57577,C1(=O)C(C(C)(C)C)N1.N1(CCC)CCCCC1C(=O)N(CCN(C)C)C(C)C 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+58242,c1(C(N2CC(CNC(C3(CC=C)CC3)=O)C3C2C3)=O)cc(C)ccc1[N+](=O)[O-] +58243,c1(C(N2CCC(NC(C=CCN(C)CC)=O)C2)=O)cncc2c[nH]nc12 +58244,N12CCCCC1C(=O)N1C(CCC1)C2=O.C1CC=CC(O)C1.c1(N)nccs1 +58245,N1(c2cncc(C#N)n2)CCC2(CC1)OCCC2NC(C1(C2CCCO2)CC1)=O +58246,C1(C(N(C2CC(NC(CCSC)=O)C2)C)=O)CCOCC1C +58247,C1(CNC(c2cc[nH]c2)=O)CN(C(=O)CSCc2ccccc2)C2CC12 +58248,N1(C(CC(C)(C)O)=O)CCN(C(=O)CCc2nccs2)C(CO)C1 +58249,CC(C)(CC(=O)N1CCC2(CCC2)CC1C(=O)ON)CC(F)F +58250,n1(CC(N2CC(C)(CNC(c3c(OC)nn(C)c3)=O)C2)=O)cc(C)c(O)nc1=O +58251,c1(CC(=O)NC2C(NC(c3n(CC)c(O)nc3)=O)CCC2)n[nH]c2c1CCCC2 +58252,c1(OC)ccc(CCC(N2CC(NC(c3cc(C#N)[nH]c3C)=O)CC2C)=O)cc1C +58253,C1(CCCNC(Cc2c(C)nc[nH]2)=O)CCN(C(c2ncc(Br)cn2)=O)CC1 +58254,C1(C(=O)NC(C2CCCN(C(C3(C#N)CC=CC3)=O)C2)C)CCC(C(F)(F)F)CC1 +58255,C1(C(=O)NCC(=O)NCC)CCC(O)CN1C(c1cn(CC)nc1C)=O +58256,N1(C(c2c(NC)nccc2)=O)CCCOC(CNC(C23CC(C)C2C3)=O)C1 +58257,CC(C)CC(C(=O)N1CC2COCCC2(NC(c2ccc(O)nc2)=O)C1)C(N)=O +58258,C1(CC=C)(NC(C2C=CCC2)=O)CCN(C(c2ccc(C(N)=O)cn2)=O)C1 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+58276,C#CCCC(O)C(=O)NCCC1CCN(C(C2CCS(=O)(=O)N2)=O)CC1 +58277,Cc1nc(N2C3CCCC2CC(NC(=O)C2=CCC(C)CC2)C3)c2ccsc2n1 +58278,C#CC1(O)CCN(C(C2CC(C)CN(C(C3CCCSC3)=O)C2)=O)CC1 +58279,C1(C(CNC(C(C)OCC=C)=O)(C)C)CCCCN1C(=O)CN(C1CC1)CC +58280,Cc1ncn2ccc(C(N3CC(CNC(=O)C=CC(C)C)C4(CC4)C3)=O)cc12 +58281,c1(C(N2CC3(CC(COC)C3)C2)=O)cc(C)cc(Br)c1F.c12sccc1NC2=O +58282,CC(CC(=O)NCC1(CNC(C2CC23CCCCC3)=O)CC2(CC2)C1)C(C)(C)C +58283,CCCN=C(NCC1(C)CCCc2ccccc21)N1CCC(OC(C)(C)C)C1 +58284,CC(C)C(CNC(C1CC(OCC2CC2)C1)=O)C(=O)NCC12CCCN1CCC2 +58285,C1CN=C2N=C(C3=C(N2)COC3)N2CCC(C2)O1.C(CCCNCC)OCC +58286,c1(C(=O)NC(C(=O)NOCC2CCOC2)c2cn(C)nc2)ccc(=O)n(C)c1 +58287,C(=O)(CCC(C)(C)NC=O)NCC(=O)NCCC(=O)NCC(N)=O +58288,C(=O)(C(C)CNC(=O)CC1CCOCC1)N(CC(COC)O)C +58289,C(=O)(C(C)CC(F)F)NCC(CC)(CC)NC(=O)C(C)Oc1ccc(SC)cc1 +58290,c1(SC)cc(C(=O)NC(C)CCN(C(=O)C#CC(=O)N(C)C)C)oc1C +58291,c1(N2CCN(c3nnc(C(C)C)n3CCOCCOC)CC2)c(F)cccc1F +58292,C1(CNC(C(N2CCC(O)CC2)C)=O)CC(C)CN(C(C23CC(C2)C3)=O)C1 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+59494,CC1(C)CCC(O)(c2cn(C3CC4(CC(CO)C4)C3)nn2)CC1 +59495,C1(CNC(c2nccnc2Cl)=O)CC(N=c2[nH]ncs2)C1 +59496,Cc1ccc(OCC(=O)NC2CC3CCC2(NC(c2cnsc2C)=O)C3)cc1C +59497,C=CC1CN(C(c2cccc(COC)n2)=O)CC1NC(C12CC(F)(C1)C2)=O +59498,N1(C(C(CCC)CNC(C2CC(=O)NC(=O)C2)=O)=O)CCC(O)C12CCC2 +59499,C1(C(C)C)CCc2c(sc(NC(c3cc(C4CC4)ns3)=O)c2C#N)C1 +59500,C(=O)(CCS(C)(=O)=O)NC(C)C(C)C(=O)NC1CCCSC1 +59501,c1(SCC)nccnc1C(=O)NCC1(CN(C)C(C2CC=CC2)=O)CC1 +59502,c1(-c2cc(C)cc(C)c2)cccc2c1CCN(C(c1ccc(CCO)cc1)=O)C2 +59503,C(=O)(CS(C)(=O)=O)N(CC(=O)NCC(COC)(C)O)CC(C)C +59504,c1(C(=O)NCC(CN(C(c2c(C)noc2C(C)C)=O)C)O)cn2c(n1)CCC2 +59505,N1(C(C(CC)(F)F)=O)CC2CC(C)N(C(c3cc(N)cc(Br)c3)=O)C2C1 +59506,CC(C)(CC(=O)N1CCN(C(c2ccc(N)c(F)n2)=O)CC1)C(F)F +59507,C1(CCNC(c2c(C)cnn2C)=O)CCCN(C(=O)C(F)(F)C(F)F)CC1 +59508,c1(CNC(CC2(C)CN(Cc3c(C)cco3)C2)=O)c(F)cccc1Br +59509,C#CCCN=C(NCC(c1ccccc1)CO)NCC1(C)CCCCO1 +59510,c1(C(N(C2CCN(C(c3c(CC)csc3)=O)C2)C)=O)ncc(NC)cn1 +59511,c1(C(=O)NC2(CC)CCCN(C(=O)C(C(C)C)NC=O)C2)cnc2n1CCCC2 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+85144,c1(-c2cccc(C(=O)NCC(CCO)C(=O)O)c2)nc2ccc(O)cc2o1 +85145,CCC(CC(=O)N1CC(C(=O)NCc2ncnn2CC)C2(CCC2)C1)C(C)(C)C +85146,N1(C(COCCCC)=O)CCC(C)(C)CC1C(=O)NCc1cc(C)nc(C)c1 +85147,Cc1c(S(=O)(=O)N2CCC(O)(C(N)=O)CC2)sc2ccccc12 +85148,c1(C(=O)NC2CN(C(CC(C)C3CC3)=O)CC2O)cc2c(cnn2C)nc1O +85149,N1(C(C(=O)N(C)C)=O)CCN(C(C2CCC3CC23)=O)C2(CC2)C1 +85150,C1(NC(Cc2cc(COC)on2)=O)CCCCN(C(C2CCCC2C(F)F)=O)C1 +85151,c1(C(N2CCC(NC(c3n(CC)nnc3)=O)(CO)C2)=O)c(OC)ccnc1O +85152,Cc1cn2cc(C(=O)NCC(CC(C)C)NC(=O)C(C)n3cnnn3)sc2n1 +85153,Cc1cc(C)c2c(c1)CCCC2NC(=O)Nc1ccnn1CC(F)(F)F +85154,c1(-c2nccc(NCCN(S(C)(=O)=O)C)c2)c(N=[N+]=[N-])cnn1C +85155,Cc1cc(Cl)nc(N)c1C(N1CCCC(O)(CNC(=O)CC2CCCC2O)C1)=O +85156,c12ccccc1N2.C(C(C)(C)CNC(=O)C=C1CC1)N(C(COC)=O)C +85157,c1(C(=O)NCC(C2CC2)NC(C2(C)CCCS2)=O)ncn2c1CCC2 +85158,c1(NCc2cc(C)ncn2)nc(N2CC3CC3(c3ccccc3)C2)nc2sccc12 +85159,C1(C)(NC(c2ncn(C)c2)=O)CCN(C(c2nnc(C(F)(F)F)s2)=O)C1 +85160,N1(C(C2N(C)C(=O)CC2)=O)C2CC=C(C(=O)NCc3n[nH]c4c3CCC4)C1CC2 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+85195,Cc1nc(C2CC2)nc(C)c1C(=O)NCC(F)CNC(C1CC1(Cl)Cl)=O +85196,C1(C(=O)NC2CCCC(NC(=O)CCCC3CC3)CC2)CCn2nnnc2C1 +85197,C(=O)(C(CO)C(C)(C)C)N(C)CC1CCN(C(C2(OCC)CCCC2)=O)C1 +85198,C1(CNC(C2(CC=C)CC=CC2)=O)CCCN(C(=O)CC2C(C)C2C)CC1 +85199,C12(NC(C(C)CF)=O)CCCC1N(C(c1ccnc(S)c1)=O)CC2 +85200,c1(C(=O)NC2CN(C(CCN(CC)CC)=O)C3C2C3)cc([N+](=O)[O-])cnc1O +85201,C(C(CNC(C1OCCC1(C)C)=O)S(C)(=O)=O)NC(C1(CO)CC(C)(C)C1)=O +85202,N1(C(c2c(C)con2)=O)CCCC(C2CCCN2C(C2(CC3CC3)CC2)=O)C1 +85203,C(CC(C)C(=O)N(C1CCCN(C(=O)COCCc2cccc(F)c2)C1)C)OC +85204,C1(NC(C)=O)CC2CC(NC(C3(CC(N4C(CO)CCC4)=O)CCC3)=O)CC12 +85205,CCCC(C)(CCC)C(=O)N1CC2(CCN(C(c3[nH]nnc3C)=O)C2)C1 +85206,c1(C(=O)NCC2C(NC(C(C)NC(CC)(C)C)=O)C2)ccc(NC)c(F)c1 +85207,N1(C(C(C)OCCOC)=O)CC2(CC2)CC1CNC(=O)CC1CCCCC1C +85208,c1(C(=O)NCC2C(NC(C3(C#C)CCCC3)=O)C2)cc(NC(C)=O)cnc1C +85209,N1(C(CCC(=O)N(CCC)CCC)=O)CC(NC(=O)C(CSC)OC)CC1(C)C +85210,c1(C(N(CCCNC(COCC#C)=O)C)=O)ccc(NS(=O)(=O)CC)cn1 +85211,c1(SCC)cc(C)ccc1-c1ccccc1.C1(OC)NCCCC1C 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+87184,O=C(C1=CS(=O)CCC1)NCC1CCCN1C(C1COCCO1)=O +87185,O=[N+]([O-])c1ccc(Br)c(Cl)c1N(C)Cc1nccs1 +87186,c1(CC=CC)ccccc1C(=O)NCC(C)CNC(c1snnc1C1CCC1)=O +87187,Cc1cc(O)nc(NC(N2CC(O)(CCNC(=O)OC(C)(C)C)C2)=O)n1 +87188,N1(CC(=O)NCC2CCCC2C(N2CC(O)(c3cnn[nH]3)C2)=O)CCOCC1=O +87189,C(N=c1ccnc(C)[nH]1)C1(NC(c2c(C)ncnc2C)=O)COC1 +87190,c1(C(=O)NC2CCCN(C(C3(CC(C)C)CC3)=O)C2)coc(S(=O)(=O)N(C)C)c1 +87191,N1(C(C(c2ccc(OC)nc2)(F)F)=O)CCC2(NC(=O)CC(C)(C)O)CCCC12 +87192,N1(C(c2cc(C)c(C)s2)=O)CC2(CC(NC(=O)CS(=O)(=O)N(C)C)C2)C1 +87193,N1(C(=O)C=Cc2ncc[nH]2)CC(CO)C2(C1)CN(C(c1cc(Cl)cnn1)=O)C2 +87194,C1(C(=O)NCC2CCC(CC)O2)CN(C(=O)COc2cccnc2)CCO1 +87195,c1(NC(=O)NC)ccc(N(CCC(=O)Nc2ccc(F)cc2)C)cc1 +87196,O([Si](C)(C)C(C)(C)C)CC(=O)NC1(C(=O)OC)CC(C(F)(F)F)(OC)C1 +87197,CCC(CNC(=O)C(C)OC(C)=O)(CC)C(=O)Nc1ccc(O)cc1Cl +87198,C(=O)(C#CC1(C(F)(F)F)CC1)NC(C1CCCN(C(c2ccncc2Br)=O)C1)C +87199,N1(C(c2c(-c3c(CC)cccc3C)ncs2)=O)CCCC2(C1)CN(CC)C2 +87200,CC1CN(C(=O)C(O)C(C)(C)C)C(C)CN1C(=O)C=Cc1cccnc1 +87201,CN1CCN(C(C2CC(C3CC3)=NO2)=O)C(C(=O)NC2(CCF)CCC2)C1 +87202,CCCCN=C(NCCc1ccc(Cl)c(Br)c1)NCCc1cccs1 +87203,C1(C)(C(=O)NCC(C#C)CC2CC2)CCCN(C(C2CCC2(OC)OC)=O)C1 +87204,c1(C(N(C2CCCCN(C(C3(C)CC=CC3)=O)C2)C)=O)cc(Br)cnc1O +87205,N1(C(C)=O)CCCCC1C(=O)NC(C)CCNC(c1cnc(NC(C)C)cn1)=O +87206,c1(OC)cc(NC(=O)C(N2CC3CC2CN3S(C)(=O)=O)=O)c2ccccc2c1 +87207,C12(C)CCN(CC1)C(=O)C=CC2.C1(C(=O)NCC2CC(OC)C2)C2CCCC(=O)C12 +87208,N1(C(C=CCN(C(CCCN(C(C)C)C)=O)C)=O)CC2NC(=O)OC2C1 +87209,C1(C(=O)NCC2CC(F)CN2C(=O)C=Cc2ccco2)C2CCCOC12 +87210,c1(CC)sc(=N)[nH]c1C(=O)NC1(CCCCNC(=O)C(C)CSC(F)(F)F)CC1 +87211,c1(C(=O)NC(CN(C(c2c(CC)nns2)=O)C)C)cc[nH]c(=NC)c1 +87212,C(=O)(C#CC1CCCOC1)NC(CNC(c1ccc(C(=O)NCCC)cc1)=O)C +87213,C12(C(N3CCC(NC(=O)C=CC=C(Cl)Cl)C3)=O)CCOCC1C2 +87214,C(C1CCCCCC1)=CC(=O)N(C1CCN(C(c2ccc(C(F)F)s2)=O)CC1)C +87215,Cc1cccc2[nH]cc(C(N3CC(NC(c4ccsc4Br)=O)C(C)C3)=O)c12 +87216,c1(C(N2C(CNC(c3ncc(OC)nc3)=O)COCC2)=O)c(OC)ccnc1F +87217,N1(C(C(c2cccnc2)OC)=O)CC(NC(c2ccc(F)s2)=O)CCC1C 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