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9df227a

SMILES,y
COCc1nc(-c2cc(F)ccc2F)c(C)s1,0.556302501
Cc1cc(C(=O)N(C)Cc2ccsc2)no1,1.533009023
COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2=O,-0.537602002
Cc1ccc2nc(C)c(-c3nc(C)nn3CCO)cc2c1,1.431363764
COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,1.744449457
Cn1nc(C2CCNCC2)c2cccnc21,1.727134424
O=C(c1cccs1)N1C[C@@H]2CCCN(C(=O)c3cccs3)[C@@H]2C1,1.800235789
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,1.793930007
CCNC(=O)C1CN(c2nc(C3CC3)nc3c2CCC3)C1,1.653212514
COc1cccc(NC(=O)c2c([O-])n(-c3cccc(OC)c3)n[n+]2C)c1,-0.721246399
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCc2ccccc21,0.762678564
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,1.530967682
Cc1ccc(-c2ccnc(O)c2C#N)cc1,1.068185862
Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,1.071513805
O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,1.5774918
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,1.837525309
CN(C)[C@@H]1CN(C(=O)c2cc3ccc(F)cc3[nH]2)C[C@H]1O,1.741466762
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1,-0.522878745
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,1.706973676
COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,1.463146137
CCc1ccccc1NC(=O)Cn1nc(C)cc1C,1.645618738
O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1,-0.004364805
Cc1cc(OCc2cc(C#N)ccc2F)ccc1N,1.40534636
O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1,1.641969598
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1,-0.37675071
CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O,1.920645001
CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,1.732876041
Cc1ccc(OCc2nc3cc(N)ccc3[nH]2)cc1,1.224014811
O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1,2.07371835
CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C,1.668385917
Cc1ccc(N2CCN(C(=O)c3c(C)nc4sccn34)CC2=O)cc1,1.789510204
CN(Cc1ccc(N)nc1)c1ncccn1,1.454997217
CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,1.57818061
COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1,1.472463897
Cc1nnc(-c2cccc(C(=O)O)c2)o1,1.536432176
O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,1.756331767
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,1.342422681
CC(=O)N1CCCC(C(=O)N2CCc3c(cccc3C(C)C)C2)C1,1.739967697
CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C,1.476396827
O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,0.643452676
Cc1ccsc1C(=O)NCc1ccc2c(c1)OCCCO2,1.754806855
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12,1.813847754
Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1,1.771219902
COc1ccccc1N1CCN(c2nc(-c3ccc(C)cc3)cc(=O)[nH]2)CC1,-0.698970004
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.412964272
FC(F)(F)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3[nH]2)cc1,-0.455931956
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,1.640878779
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.751610089
O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1,-0.698970004
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.620136055
Cc1cccnc1NC(=O)c1csc(-c2ccccc2)n1,1.635282638
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.487138375
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,1.376576957
Cc1sc(NC(=O)CN2CCOC(C3CCCO3)C2)c(C)c1C,1.784617293
Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,1.693199145
CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,1.675503385
CCN(CC)CCCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1,1.843544212
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,0.993876915
Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.781539969
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,-0.769551079
O=C(Cc1cccs1)NCc1ccccc1F,1.541454429
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,1.82672252
O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,1.51851394
Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3,1.756636108
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,-0.657577319
CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.271376872
Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12,0.916980047
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)Cc2ccccc21,1.72427587
O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,1.658964843
COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC,-0.568636236
N#Cc1ccccc1N1CCC(N)CC1,1.738225448
Cn1cc(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)ccc1=O,1.724603515
COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(OC)c1,1.188647296
OC1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1,1.680063427
CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,1.65079304
c1ccc(-c2noc(NCC3CCC3)n2)cc1,1.540079089
COc1cc2nc(/C=C/c3cocn3)sc2cc1OC,1.092018471
Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.461348434
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1.004321374
CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.910250772
O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,1.610660163
COc1ccc(-c2nc(CN3CCC[C@H](O)C3)no2)cc1,1.566201719
CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1,1.543074235
c1ccc2[nH]c(C3CCNCC3)nc2c1,1.750354089
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.456366033
Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,1.426511261
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,1.511080846
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,1.710878618
C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,1.330413773
NC(=O)CN1CCC(CCc2ccccc2)CC1,1.616265405
CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21,1.728434951
Cn1ccnc1CCNC(=O)c1cccc2cccnc12,1.618257345
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.811239773
Cc1cccc2sc(NC(=O)c3cccnc3)nc12,-0.283996656
Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,1.549003262
Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1,0.037426498
CCc1nc(NC(=O)c2ccccc2F)sc1C,1.361916619
CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1,0.952792443
CN(C)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,1.666985718
Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1,-0.397940009
CC1CCN(CCNC(=O)c2ccncc2)CC1,1.533899101
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.790285164
Cc1cc(C(=O)NCC2CC2)n2nccc2n1,1.702344358
O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12,1.655138435
CCN(CC)C(=O)N1CCC(C(=O)O)CC1,1.779452183
N#Cc1ccc(CCC(=O)Nc2ccncc2)cc1,1.579097327
Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1,-0.48148606
CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N,1.311753861
Cn1ccnc1CNc1cc(Br)ccc1-n1cccn1,1.686636269
Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1,1.816440168
Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,1.586699802
O=C1CN(C(=O)c2ccc(F)cc2)CCN1,1.672190251
NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,1.480006943
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,1.740046724
CCc1nnsc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.508529719
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.751279104
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,1.50242712
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.894924977
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1,1.749968084
O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,1.643650038
COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,-0.823908741
COc1cc2c(cc1NC(C)=O)oc1ccccc12,1.536558443
O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,-0.585026652
c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,1.613947477
CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.541828767
CN(Cc1cscn1)c1nc2c(cc1C#N)CCC2,1.526339277
CCc1nnc(Oc2cccnc2)c(C#N)c1CC,1.484869033
Oc1ccc(-c2noc(-c3cccnc3)n2)cc1,0.701567985
O=C(CCc1ccco1)Nc1ccccc1OC(F)F,1.649626887
CCc1noc(COc2c(C)ccnc2Cl)n1,1.366982976
Nc1ccc(N2C(=O)CCCC2=O)cc1,1.447158031
CNC(=O)Cn1ccc2cc(OC)ccc21,1.600646236
O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2,-0.420216403
O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1,1.758533422
CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1,1.941014244
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.788804493
Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,1.790636962
N#Cc1ccc(COc2ccccc2C#N)cc1,0.23299611
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,1.183839037
CC(C)(C(=O)NCc1ccccn1)c1ccccc1,1.889805752
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.591064607
OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1,1.04453976
O=C(NCC1CCC1)c1ccc(-n2ccnc2)nn1,1.533263517
Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1,1.352375495
Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1,-0.420216403
CCCNC(=O)c1ccnc(N(C)C)c1,1.580924976
N#Cc1cccc(NC(=O)C2CCC2)c1,1.528402438
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c12,1.532244644
Cc1ccc(C(=O)Nc2ncccc2C)s1,1.5774918
O=C(CN1CCSC1=O)Nc1ccccc1F,1.500236475
Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,1.549983611
Cc1nc2cc(NC(=O)CCc3c(C)noc3C)ccc2o1,1.592509848
Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,1.477555332
O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,1.823474229
COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,1.720242018
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1,1.454692449
CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c1C,1.720737977
COc1ncccc1CNc1ncnc2c1cnn2C,1.668479103
C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O,1.326335861
CCSCc1nc(N)c2ccccc2n1,1.4827307
N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N,1.647871765
COc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1,1.848804701
CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCC1,1.797059695
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.84260924
Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O,1.69818757
Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,1.575187845
CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,1.653694795
CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,0.041392685
O=C(C1CCCN(c2cnccn2)C1)N1CCc2ccccc2C1,1.725911632
Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1,1.606381365
COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1,1.532372134
Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1,-0.537602002
CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,1.263636069
CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O,-0.522878745
Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12,1.786751422
N#Cc1ccsc1NC(=O)c1ccccn1,0.771587481
Nc1cnn(CC(=O)N2CCCCC2)c1,1.561339941
O=C(NCCc1ccc(O)c(O)c1)Nc1ccccn1,1.67660217
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1,-0.397940009
Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,1.665956029
Cn1cnnc1CNc1ccccc1C#N,1.526726867
C#CCNC(=O)c1ccc(OC)c(OC)c1,1.42975228
O=C(CCNc1ncccn1)N1CCc2ccccc2C1,1.545059585
CCOc1ccc(CC(=O)NCCn2cccnc2=O)cc1,1.835817354
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21,-0.075720714
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1,-0.346787486
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.704150517
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.514149134
O=C(NCc1cccnc1)c1cnn(-c2ccccc2)c1,1.583198774
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,1.726727209
Clc1cccc(CNc2nc(C3CC3)no2)c1,1.466719372
Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.765445018
CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1,-0.397940009
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.753812784
N#Cc1cc(-c2ccccc2)sc1N,0.477121255
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.780605306
CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1,1.718501689
N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F,-0.721246399
CCn1c(SC)nnc1C1CCN(C)CC1,1.615107987
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,1.679064318
c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,1.117271296
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,0.388278863
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,0.763427994
Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21,1.733999287
CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1,1.290034611
Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1,1.147985321
CCOc1ccc(Nc2ncccc2C#N)cc1,0.965201701
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,1.568788212
CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,1.743823222
Cc1ccc2cccc(OCC(=O)N(C)c3ccccc3)c2n1,1.740125737
CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,1.72427587
Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccncc2)n1,1.520876382
CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1,1.540954809
CN(C)c1nc(N)nc(Sc2ccccc2)n1,0.492760389
Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C,1.59835271
N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,1.658202253
CN1CCN(CCOc2ccccc2N)CC1,1.580810973
Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,0.755874856
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,-0.698970004
Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,1.846027675
O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1,0.071882007
CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,1.526468512
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.676053125
Cc1cccn(Cc2cccc(F)c2)c1=O,1.377488383
Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.612041745
NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1,1.613313161
CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2,1.542576476
CCc1noc(-c2ccc(CCN)cc2)n1,1.644241586
O=C(c1ccncc1)N1CCC(c2cnccn2)CC1,1.786467477
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.11058971
Nc1ccccc1OCCn1ccnc1,1.391993072
Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,1.494711025
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.412292509
COc1ccc(-c2csc(CC(N)=O)n2)cc1,1.495544338
Cc1csc(Nc2ccc(C#N)cc2)n1,1.582063363
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,1.702861171
CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1,1.320354033
CN1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1,1.844849801
COC(=O)Nc1ccc(Oc2nc3ccccc3o2)cc1,1.346352974
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,0.06069784
NC(=O)Cn1nnc(-c2ccccc2F)n1,1.062581984
c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1,-0.657577319
Cc1cnn(CC2CC2)c1NC(=O)/C=C/c1ccccc1,1.514547753
Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1,0.727541257
CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,1.344392274
Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,1.597695186
O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12,-0.346787486
Cc1cc(C)nc(NC(=O)N(C)C2CCC2)c1,1.615213335
COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,-0.585026652
CCn1cc(NC(=O)c2ccccc2C)cn1,1.507451061
Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1,1.555698895
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0.350248018
CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,1.408239965
Fc1ccccc1CNc1nc(-c2ccccc2)no1,0.545307116
CN(CC1(O)CCCC1)c1ncccn1,1.51308436
c1cnc(NCCc2cccc3cccnc23)nc1,1.567731963
Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1,0.84509804
CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,0.620136055
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,1.773786445
Fc1ccc(-c2cc(C3CCNCC3)ccn2)cc1,1.613101517
CCc1nc(CC)n(Cc2nc(C)cs2)n1,1.554731377
Cn1cc(C(=O)O)c(C2CCCCC2)n1,1.526726867
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,0.58546073
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.068185862
O=C(NCc1nnc2c(O)nccn12)C1CCCC1,1.621591676
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,1.724521627
Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1,-0.677780705
CCCNC(=O)c1c(C)nn(-c2ccccc2)c1C,1.487703863
CC(C)CC(=O)NCC(=O)N1CCCC1,1.788945727
CCN(Cc1ccccc1)C(=O)c1cccnc1N,1.564666064
N#Cc1cccnc1NCCc1cn2c(n1)CCCC2,1.719497017
Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12,1.297979244
CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21,0.0
c1ccc(-c2noc(NC3CC3)n2)cc1,1.451786436
CNCCN1CCC(OCc2ccccc2)CC1,1.740678425
C#CCNC(=O)c1ccc2c(c1)OCO2,1.415474168
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,1.260071388
Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,1.726727209
Cc1nnc(N2CCCSCC2)c(C#N)c1C,1.373463722
NC(=O)Cn1cc(-c2ccc(F)cc2)cn1,1.446692466
CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,1.579669294
CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,1.341236623
COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1,0.369215857
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.565257343
CN(CCC1CCCCC1)C(=O)c1ccon1,1.84460142
c1ccc(-n2ncc3c(-n4ccnc4)ncnc32)cc1,0.696356389
O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1,0.041392685
Cc1cc(C)nc(CNC(=O)CC2CCNCC2)n1,1.744605875
CCN(CC)C(=O)c1ccc(NC(C)=O)cc1,1.539076099
Cc1ccc2[nH]c(C3CCN(C)CC3)nc2c1,1.757851344
CN1CC(=O)N(CCOc2ccccc2)C1=O,1.36267093
CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1,1.82445127
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.103119254
CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F,1.664453929
Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.427161403
O=C(NCCc1ccc2c(c1)OCO2)N1CCc2sccc2C1,1.658488381
COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,1.790918195
O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1,1.62838893
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,-0.522878745
Cn1nccc1CC1CCN(C2CCCC2)CC1,1.41763774
CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2,-0.091514981
c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.679609572
CC(C)(O)C(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,1.464936429
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,1.479143248
O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1,1.710709566
CSCc1csc(NC(C)=O)n1,1.444981112
O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1,1.149834697
Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1,1.635282638
C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,1.770115295
CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.613101517
O=C(CN1CCSC1=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1,1.735199548
O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.770778396
Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,1.762453482
CC(C)CNc1nnc(SCc2ccncc2)s1,1.680788612
Cn1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)n1,1.627263417
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,1.683047038
c1nc(Nc2ccc3c(c2)OCCCO3)c2sccc2n1,1.707229419
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.792741786
CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,1.703377369
N#Cc1cc(F)c(N2CCN(CCO)CC2)c(F)c1,1.615739689
COc1cc(CN2CCC(c3ccnc(C)n3)CC2)ccc1F,1.851441815
Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21,0.763427994
CC(C)C(=O)N1CC(Cc2nccc3ccn(C)c23)C1,1.79719827
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.67669361
O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F,1.648750213
CC(C)(C)c1ccc(=O)n(CC2CN(CC3(O)CCCC3)C2)n1,1.660391098
CN(C)C(C)(C)CNc1ncnc2ccccc12,1.59206567
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,0.117271296
O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,1.633165354
CC(=O)Nc1ccc(O)cc1,1.442479769
O=C(NCCc1ccccc1)c1cnccn1,1.771293443
O=C(OCc1cc(Cl)ccn1)c1ccc2[nH]c(C(F)F)nc2c1,1.544440137
N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,1.716587578
COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,1.743274524
O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1,-0.26760624
COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,1.666705136
CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,1.897682062
O=C(CSC1CCCC1)NCCn1nc2c(cc1=O)CCCC2,1.783832143
N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1,1.357172258
Cc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1,1.566437492
COc1cc(C(=O)O)c(N)c(OC)c1OC,1.73183042
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,1.64246452
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,1.559667278
C#CCNC(=O)CCc1c(C)nn(C)c1C,1.784831178
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,1.614897216
Cn1cc(NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1,1.827692289
COCCN(Cc1cccs1)Cc1cccc(C)c1O,0.021189299
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,-0.602059991
Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1,1.490239485
Cn1ccc2c(NC(=O)N3CCCN(C(=O)Oc4ccccc4)CC3)cccc21,1.856608068
COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1,-0.585026652
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.710963119
CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1,-0.366531544
N#Cc1ccc(Cn2cncn2)c(F)c1,1.42373725
Cc1noc2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,1.06069784
Cc1cccc(NCC2CCN(C(=O)c3ccccc3)CC2)n1,1.454692449
COc1cc(CN(C)C(=O)Nc2cccc(C)c2C)ccc1O,1.714497409
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,0.848189117
COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1,1.660865478
CC(=O)N1CCC(c2ccccn2)CC1,1.684126926
CCCN1CCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1,1.603252662
O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,1.630936119
Cc1noc(C)c1CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1,0.11058971
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.356547324
COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1,-0.602059991
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl,0.712649702
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.321184027
Cc1cc(CN(C)Cc2cscn2)no1,1.457124626
O=C(NCCc1ccc2c(c1)OCO2)Nc1ccncc1,1.667452953
O=C(CC1CCCC1)NCc1nnc2n1CCC2,1.498586209
CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,1.7513561
O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F,1.698970004
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,1.51851394
CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,1.683587318
NC(=O)CC1CCN(c2ncccn2)CC1,1.765072201
CCc1cc2c(Nc3cnn(CC)c3)ncnc2s1,1.633670406
Brc1cnc2ccccc2c1,-0.033858267
Cc1nnc(-c2ccccc2NCc2ccsc2)o1,-0.031517051
O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,1.441066407
Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1,1.503109437
CCc1oc2c(-n3cnnc3)cccc2c1C,1.354108439
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.533263517
CCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0.017033339
Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1,-0.721246399
CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F,1.548389418
Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,1.002166062
CN(CCc1ccccc1)C(=O)CC#N,1.51201697
N#CC1(NC(=O)C2CCCCCC2)CC1,1.523095838
O=C(CC1CCNCC1)NCCc1ccccc1F,1.767081621
Cc1nc2ncccn2c1C(=O)N(CC#Cc1ccccc1)C1CCCC1,1.632760888
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.012837225
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.726482697
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,-0.397940009
Cc1nn(-c2ccccc2)c(C)c1CN,1.305995883
Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C,0.267171728
CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.730701544
COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,1.729002709
COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,1.841422044
Nc1nncc(-c2ccccc2OC(F)F)n1,1.590061231
COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.744727495
CCc1nnc2n1CCN(C(=O)c1ccccc1Oc1cccnc1)C2,1.637289548
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,1.718667735
COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.853576544
CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.738780558
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1cc(F)c(F)c(F)c1F,1.642860053
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.522444234
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,1.288919606
c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,1.600537294
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,1.578524605
COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1,-0.15490196
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.5984622
COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1,-0.522878745
Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,1.544440137
O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,1.726727209
Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1,1.167612673
CCCCc1c(C)[nH]c2nc(N(Cc3cccs3)C(C)=O)nn2c1=O,1.591064607
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,0.977723605
O=C(NCC1CC1)c1cncn1-c1ccc(F)cc1,1.717670503
c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.544440137
CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21,1.168497484
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,1.80140371
CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1,1.817300878
Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.301029996
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,1.705692697
COc1ccc(-c2csc(CC(N)=O)n2)cc1Br,1.574609941
COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,-0.698970004
O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,1.591732239
CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1,1.346744055
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,1.790496277
CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O,-0.823908741
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.342422681
Fc1cncc(-c2cnc(NCc3ccc(Cl)c(F)c3)nc2)c1,0.505149978
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1,0.991226076
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.716670976
Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C,1.350248018