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+ smiles,score
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+ Cc1ccc(NC(=O)c2cccc(Oc3ncccn3)c2)c(C)c1,0.5023310149673528
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+ COC1=C(N2C=CC=N2)C(C(=O)CC2=CCCC(C#N)=C2)=CC=C1,0.5255382728122436
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+ CC(=O)N(C(=O)C1=CNC2=C1C(F)=CC=N2)[C@H](C)CC1=CC(F)=CC=C1,0.5144144863485411
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+ CC1C=C([C@@H](C)C(=O)CC2=NOC(C3=CC=CC=C3)=N2)C=C1C#N,0.5280588545286916
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+ CC(=O)c1ccc(NC(=O)c2ccccc2-n2cccn2)cc1C,0.5046949386828399
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+ CC1=CC2=C(C=C(N(C)C(=O)COC3=CC=CC=C3C#N)N=C2)C1,0.5628780357842335
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+ Cc1cc(N(CCC#N)C(=O)COc2cccc(C#N)c2)ccc1Cl,0.5193372251755369
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+ CCN(C(=O)C1=CC(CC#N)=CC=C1)C1=CC2=C(C=C1)OC(C)=N2,0.5976143046671969
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+ CN(C(=O)c1cc(N2CCCC2=O)ccc1Cl)c1cccc(C#N)c1,0.5084535146714031
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+ CCN(C(=O)[C@H]1COc2ccc(F)cc2C1)c1ccc(C#N)cc1,0.5244040497958625
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+ COc1cccc(-c2nc(C(=O)[C@@H](C#N)c3ccccn3)c(C)[nH]2)c1,0.5019134933364765
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+ CN(C(=O)CC1=NOCC(c2cccnc2)=C1)c1cccc(C#N)c1,0.5402081292236175
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+ CCN(Cc1nc([O-])c2ccccc2n1)C(=O)c1ccc(C)c(Cl)c1,0.5051943045904137
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+ CCCCC(=O)C1=NN(C2=CC=CC=C2C#N)C(C2=CC=CO2)=C1,0.5601120336112039
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+ CN(CC(=O)C=CC1=CC(C#N)=CC=C1)C(=O)CC1=CC=CN=C1,0.5280588545286916
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+ CCC1=NC=CC(C(=O)CC2=NOC(C3=CC=CC(C)=C3)=N2)=C1,0.5340894345217363
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+ COC(=O)[C@@H](CC1=NC=CN1C1=CC=CC1)C1=CC=CC(C#N)=C1,0.5255382728122436
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+ CC1=CC=CC(N(C)C(=O)COC2=C(C)C(C#N)=CC=C2C#N)=C1,0.5685352436149612
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+ Cc1nc2ccc(N(C)C(=O)[C@H](C)Oc3cccc(C#N)c3)cc2s1,0.5278825388902705
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+ CC1=CC=C(CC(=O)NC2=CC(OC3=NC=CC=C3C#N)=[SH]C2)C=C1,0.5229257855606333
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+ CC[C@H](C(=O)C1=CN=C2C(C)C(C#N)=CN2C1=O)C1=CC=CC=C1,0.5423261445466404
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+ CN1C(C2=CC(C#N)=CC=C2)=CN=C1S(=O)(=O)CCC1=CC=CC=C1,0.5589972566837438
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+ CC1=CC(C(=O)N[C@@H](C)C2=CC=NO2)=C(C2=CC=CC(C#N)=C2)C1,0.5512908203729234
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+ COC1C=C2C(=CC1)N=CC=C2NC(=O)C1=C(C)C=CC=C1C#N,0.5628780357842335
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+ C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(CC)o1,0.5139561687500466
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+ CC(C)Oc1ccc(C#N)cc1NC(=O)c1cccc2[nH]ccc12,0.5046949386828399
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+ CC1=C(C2=CC=C(C(=O)CO)C=C2)N(C2=C(CC#N)CC=C2)N=C1,0.5163977794943222
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+ CCC1=CC(C(=O)CN2CNC3=C(C=CC=C3C#N)C2=O)=CC=C1,0.5512908203729234
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+ CCN(C(=O)COC1=CC2=CCC(C#N)=C2C=N1)C1=CC=CC=C1,0.5945883900105631
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+ CC1=CC=CC2=C1N(C[C@@H](C)C(=O)C1=C(C#N)C=CC=C1)C(=O)N2,0.5423261445466404
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+ CN(C)C(=O)C1=NC2=C(C=CC=C2)C(C(=O)CC2=NC=CC=C2)=C1,0.5163977794943222
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+ Cc1ccc(C(=O)Nc2cccc(-c3nccc(C)n3)c2)cc1,0.5119841724574203
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+ CCN(CC(=O)C(=O)Nc1ccc(Cl)c(C)c1)c1cccc(C#N)c1,0.5172099067490303
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+ CC1=CC=CC(C(=O)N(C)CC2=NC=CC3=C2C=C(C#N)C3)=C1,0.5479333034257059
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+ CC1=NC=CC=C1C(=O)NC(=O)[C@H]1C[C@@H]1C1=C(C)C(C#N)=CC=C1,0.5423261445466404
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+ C[C@H](NC(=O)[C@H](C)OC1=CC(C#N)=CC=C1)C1=C(C#N)C=CC=C1,0.5188745216627708
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+ CC(=O)C1=CCN(C(=O)C2=CN=C(C)N=C2C2=CC=CC=C2)C=C1,0.5163977794943222
149
+ CCC(=O)C1=CN(C2=CCC(C)=C2C#N)N=C1C1=CC=CC=C1,0.5145377253179582
150
+ O=C(C1=CC(C2=NC=CC2)=CC=C1)N1CCC2=C(O)N=CC=C2C1,0.5230534443633627
151
+ CN(OCC1=CN=C(C#N)C=C1)C(=O)C1=CC(C2=CC=CC2)=CC=C1,0.5291720472850057