smiles,score
O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1,0.5427064765300059
CCCCCn1cnc2c(C#Cc3ncnc4c3ncn4CCCCC)ncnc21,0.5794117647058823
CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1,0.5285351934051997
COc1cc2nc(N3CCN(C(C)=O)CC3)cc(N)c2cc1OC,0.553921568627451
COc1ccc(-c2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)cc1OC,0.5416597233794367
CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCI)C3CCC12,0.5026391413993314
COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC,0.5473075259515571
CC=NC1=NC2=C(C(=O)N1CNN1C(=O)C3=C(N=CC=C3)N=C1CBr)C([O-])=CC=C2,0.6366244945871918
CN(C)CCNC(=O)c1cccc2c(-c3ccccc3)ccnc12,0.5376662926751081
COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1,0.5362894864173636
CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(OC)cc2)C1,0.5121914050594332
CC(C)CN1CCO[C@@H](CNC(=O)/C=C/c2ccnc(Cl)c2)C1,0.5207368493813507
COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC,0.5459157462111482
COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1,0.5300762397705813
O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1,0.5330349531116795
CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c1ccc1c2OCC1,0.5396928682977615
NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1,0.5566758143419639
CC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,0.5640467603531899
NC1=NC(c2nccs2)Cc2ccccc21,0.5150829562594268
CCCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C,0.5344786232535828
CC(C)Oc1ccccc1N1CCN(Cc2ccccc2C(=O)N2CCCCC2)CC1,0.5277906438165818
C1=C(/C=C/c2ccccc2)N2CCCN=C2c2ccccc21,0.5122373196050299
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,0.5251047952462112
O=C(O)COc1cccc2c1CCC(C/C=C/CCc1ccccc1)C2,0.5132422637301366
CCCC1CCCC(N)=N1,0.5019634021833033
CN(C)CCCN1c2ccccc2CCc2ccccc21,0.504757785467128
CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O,0.538887521535811
CC12N[C@H](CC3CCCCC31)c1ccccc12,0.5035650623885918
CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCc2ccccc2-1,0.5241144845034789
C/C=C(\NC(=O)CCCCC(=O)OCC)C(=O)O,0.5043602346599017
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)Oc1ccccc1,0.5451510333863275
O=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1,0.5293450713618781
CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.5154299007738689
O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1,0.5318334505116789
COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C)c2)c1,0.5300718791257151
CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1,0.5188098495212039
CCCN1CCC[C@@H](c2cccc(O)c2)C1,0.5113725490196078
CCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12,0.5648182840014987
CC[NH+]1CCC[C@H](NC(=O)c2ccc(OC)c(O)c2)C1,0.5159715525554485
CCCN(CCC)C1CCc2c(cccc2OC)C1,0.5088361524867457
CCOCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1,0.5388262781748213
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C,0.5424628450106157
Cc1c(NC(=O)Cc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12,0.5702982157493223
CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1,0.5100140939099473
N=C(N)NCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.5222770786922752
O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0.5061092686332693
CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC)c1=O,0.5652523304403729
CC(=O)NCCc1cccc2ccc3c(c12)C(=O)CO3,0.5177740160812526
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1,0.5186070114602275
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1,0.5593101770180668
CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O,0.5567226890756303
C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OCc1ccccc1,0.5201730791720267
[NH3+][C@H]1CCC[C@H]1CCN1C(=O)c2cccc3cccc1c23,0.5073290421260594
FCC1=C(C2=C(NC3=CC(N4C=NN=N4)=CC=C3)N=CO2)C=CC=C1F,0.6477868375072802
C#CCN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c(OC)cccc21,0.5392156862745098
CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1,0.5301460926026127
CCCCC1=NC=CN1C1=NC(Br)=NC(NC2=CC(N=NCC)=C(CC)C=N2)=C1,0.6631975867269985
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1,0.5368448032807894
Cc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1,0.5325474319282368
C=CCc1cc2c(cc1O)CCO2,0.5065945660775522
N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1,0.5685066859890653
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.503728251864126
O=C(O)CCc1c(Cc2ccccc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2,0.5312258371498245
CC(C)(C)[S@](=O)CCNC(=O)c1cccc(F)c1Cl,0.5252222982216141
CCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O,0.5074203993524016
CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1,0.5343081740057292
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)NO)cc1,0.5204765450483991
CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O,0.503008876184745
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23,0.5563942391115738
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,0.5522202007950947
CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1)C(=O)O,0.5069122831271169
COC(=O)CNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C,0.5402745476203983
C#CC1Cc2cc(C)sc2C(N)=N1,0.5121156417112299
Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O,0.5201174861189346
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1,0.5286764705882353
O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1,0.5261780104712042
Nc1nc(N)c2c([S+]([O-])c3ccc(Cl)c(Cl)c3)cccc2n1,0.5662205001761184
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1,0.5365305357811915
Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1,0.5358962482630847
C[C@H](Sc1cccc[n+]1[O-])C(=O)NC[C@H]1COc2ccccc2O1,0.5234668335419275
C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1,0.5205737467400753
C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1,0.5500225665713856
Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1,0.577382123417929
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C,0.5132293881407985
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1,0.5525078945435853
COc1ccc(N(C)c2ccc(NC3=NCCN3)cc2)cc1,0.5314709767658714
COc1ccc2[nH]c3c(c2c1)C(CN(C)C)CCC3,0.5177542543213185
COc1ccc2c(c1)Cc1c(O)ncnc1N2,0.5502339136436843
O=c1cc(-c2ccccc2Cl)oc2c(C3CCCC[C@@H]3O)c(O)cc(O)c12,0.5332248138072515
COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1,0.531706299541093
Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.5325474319282368
CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,0.5055946291560103
CCCCN(CCCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.5297257693112832
COc1ccc2c(c1)CCN(C(=O)[C@H](C)n1nc(-c3ccccc3)ccc1=O)C2,0.5386898054240854
CC(C1=CC=NN1C1=CC=CC(NC2=NC=CC3=NC=C(CC(C)(C)C)C=C32)=C1)C(C)(C)[N+](C)=O,0.6770708283313325
CNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1,0.5269947893778643
C=CCC1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.541675206668033
COC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1,0.5180251472786424
COc1cccc2[nH]c3c(c12)CCNC3,0.5156972901520158
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(C)(=O)=O)[C@H]2O1,0.505800464037123
COc1cc([N+](=O)[O-])c(OC)cc1CC(C)N,0.5242312834224598
CCc1ccccc1N1CCNCC1,0.5030276816608996
CCc1[nH]c2ccc(OC)cc2c1CCN(C)C,0.5148116800677105
CC(=O)Oc1ccccc1C(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1,0.5523672883787661
O=C(/C=C/c1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O,0.558757137166379
c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)c[nH]c2c1,0.5155289148394311
O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1,0.5173707066719305
Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F,0.5266633850192797
COC(=O)c1cc2c3cc(O)ccc3nc-2c[nH]1,0.5249252243270189
CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2,0.5241144845034789
CCCc1nnc2c(NC3CCCC3)nc3ccccc3n12,0.5227998176014592
CCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1,0.5350140056022409
CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C,0.5382325632202742
NS(=O)(=O)c1ccc(C(=O)O)cc1,0.5064499484004128
CCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1,0.5062661549306806
NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.5149551345962113
CC1=C(C2=CSC(NC3=CC(F)=CC(C4=CSC=N4)=C3)=N2)C(=O)N(C)C(=O)N1CC(C)C,0.630888454967049
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCN4C(=O)C=CC4=O)cc3)[nH]c2n(CCC)c1=O,0.5480250071042909
CC1(C)CC1C(=O)N/C(=C\CCCCCS)C(=O)O,0.5043526924511876
CC1(C)C=C(n2ccccc2=O)c2cc(S(N)(=O)=O)ccc2O1,0.5207417240521033
CCCOC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.5138260432378079
COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1,0.5200250312891114
N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1,0.5369357045143639
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C,0.559372640538129
CN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.5324495995581331
CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br,0.5548146936104066
Cc1cccn2c(=O)c(C(=O)N[C@H]3CCN(C(=O)C(C)C)C3)cnc12,0.5376419548296543
Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1,0.5294117647058824
COc1ccc2c(c1)c(CCN(C)C)c1n2CCCC1,0.5173723335488041
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)CC(C)(C)C)C2)cc(OC)c1OC,0.5289727831431079
Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O,0.5400075014065138
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1cc(C)ccc1[N+](=O)[O-],0.5335677749360614
NC1=NC(c2ccccc2F)Cc2ccccc21,0.523612261806131
CN(C)c1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,0.521608643457383
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1,0.5258646172036654
N#Cc1ccc(C[C@H](NC(=O)c2ccccc2Br)C(=O)O)cc1,0.5210357224814504
CN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN(CCN1CCOCC1)C(=O)Nc1ccc(F)cc1F,0.5348480624477279
c1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1,0.5092879256965944
Brc1cccc2c3c([nH]c12)C=NCC3,0.5063570096626546
NC1=NCCCc2ccccc21,0.5079253258189503
CC1(C)CC1C(=O)N/C(=C\CCCCCC#N)C(=O)O,0.5045498862528437
O=C(NC(CO)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12,0.5317448175629159
O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3ccccc32)CC1,0.5179080920293815
O=c1c2c(O)cccc2n2nc(CNCCO)c3ccc(NCCNCCO)c1c32,0.5432706045638241
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@H]3O,0.5311752109837511
COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2,0.5408408788703856
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1,0.5513650436251055
CC1=CC=C(NC2=NC=NC=C2C2=NC3=C(C=CC=C3)N2C(F)F)C(N2N=CN=N2)=C1,0.6553886230084207
COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1OC,0.5249537374530365
Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F,0.5377386053759252