SMILES,y
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,0.142702246
CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,0.008174184
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.491417728
Cc1cc(N2CCCC2c2cc(CCC(=O)O)cc(C)n2)ncn1,2.0
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,1.371880249
Nc1nc(=O)c2ncn(COCCO)c2[nH]1,1.850860573
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0.77224834
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,0.846275242
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.601853652
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.786412441
NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.058463986
CCn1c(=O)oc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc21,0.180412633
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.484982782
CN(c1ncc(F)cn1)[C@H]1CCCNC1,2.0
CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,-0.099086932
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,-0.308918508
COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC.Cl,-0.823908741
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.241969612
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,0.231979027
Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,-0.27572413
CN(Cc1ccccc1)C1(C(=O)N2CCNC(=O)CC2)Cc2ccccc2C1,0.912806393
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.394924244
CC(=O)Nc1ncc(C(=O)O)s1,1.854123782
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,1.990813743
Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,0.137354111
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.433497815
COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,0.452093249
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1,-0.172630727
N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,-0.251811973
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.801527189
C=CCc1ccccc1OCC(O)CNC(C)C,1.496029699
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,0.273695588
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,1.284633733
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,0.38219721
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,1.615139594
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.180842415
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,-0.943095149
O=C1NCCSc2c1sc1ccc(O)cc21,1.164679941
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,-0.35853
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,0.594060901
CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.669595781
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.960042456
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,0.374565061
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,0.86254877
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.579154557
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2,-1.292429824
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,-0.504455662
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0.640978057
CC(=O)Nc1ccc(O)cc1,1.916985305
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,0.901294817
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,0.847634344
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.844321821
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,1.754608223
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,0.718335579
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,-0.742321425
O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.069298012
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.966376423
Cc1cccc(-c2nc(C34CCC(C(N)=O)(CC3)CC4)[nH]c2-c2ccc3c(c2)OCO3)n1,0.21031852
CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1,-0.029188389
CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,-0.055517328
O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,0.611935625
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,0.780605306
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,0.275311355
C[C@@H]1Cc2ccccc2N1C(=O)Cn1nc(-c2cccc3ncccc23)oc1=O,0.360404055
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,0.715167358
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.388207807
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.092264361
COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1Cl,0.115943177
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,1.747124255
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(F)c2)C1,0.531095547
COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.626076768
O=C(NC1CCNCC1)c1ccc2cn[nH]c2c1,1.70808081
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,2.0
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.244598701
C#C[C@@](C)(CC)NC(=O)c1cc(F)cnc1NC1CC(F)(F)C1,0.850278553
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.236577565
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,1.861522463
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.326540669
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,-0.295849483
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,0.142389466
Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,0.021602716
Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,-0.590066877
COCCc1ccc(OCC(O)CNC(C)C)cc1,2.0
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1,1.091666958
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.628286731
CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,0.123198075
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,1.65850745
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.071845201
CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.268343914
CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,-0.137272472
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,1.25166255
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,-0.204119983
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.440121603
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.276231958
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,0.696793085
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1.855513099
COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.58945809
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.348966512
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,0.944630702
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,1.842553077
Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.264227348
O=C(CN1CCCC(c2cccc(Cc3cccc(F)c3)n2)C1)N1CCCC1,0.953856298
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,0.38219721
CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,0.624282096
CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,-1.403402904
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,1.076967952
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,-0.68613278
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.630427875
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,0.915558115
Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.192985379
N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.072507236
O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,1.615287063
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.74597993
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.950724994
COc1ccc(CCCN2CCN(c3cnn(C)c3)C(=O)C2)cc1F,1.308414999
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-0.341988603
CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.455758203
Cc1c(F)cccc1NC(=O)CN1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12,0.925312092
COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,0.232233521
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,1.54052968
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,-0.434152181
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,0.426673888
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,0.650307523
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.207445854
Cc1noc(C(C)C)c1C(=O)N1CC(C)OC(c2ccccc2)C1,1.111934276
OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.024690862
CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,0.876910311
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,-0.18243463
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,0.631443769
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.51851394
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.632416797
COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.571825249
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,1.114444172
Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1,0.581038949