canonical_smiles,chembl_id,pEC50
O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C,CHEMBL131,7.535866827525743
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)c4ccc(O)cc4)=Cc23)C)cc1,CHEMBL81397,7.709965388637482
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)CCC4CC4)=Cc23)C)cc1,CHEMBL312399,6.768785352037399
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)CCC=C)=Cc23)C)cc1,CHEMBL79335,6.885889643468109
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)CC=C)=Cc23)C)cc1,CHEMBL309243,6.474825559204583
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4C(O)(C)C)=Cc23)C)cc1,CHEMBL312041,7.364013888199167
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)C)=Cc23)C)cc1,CHEMBL420767,7.844663962534938
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)c4cc(O)ccc4)=Cc23)C)cc1,CHEMBL309909,7.2660007054488
F[C@@]12C([C@@H]3C[C@@H](C)[C@](O)(C(O)=O)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,CHEMBL433586,8.251811980749059
O1[C@@]2([C@H](OC1CCC)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)CO,CHEMBL1370,8.303206923647792
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)c4ccncc4)=Cc23)C)cc1,CHEMBL365818,7.42021640338319
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)c4ccc(F)nc4)=Cc23)C)cc1,CHEMBL362914,7.886056647693163
Fc1ccc(-n2ncc3C[C@]4(C(CCC[C@@H]4[C@@H](O)c4ccoc4)=Cc23)C)cc1,CHEMBL371376,8.568636235841012
O1Cc2c(ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)c2)C1=O,CHEMBL363137,6.853871964321762
Fc1cc(C(CC(O)(Cc2ccccc2)C(=O)Nc2cc3c(cc2)C(ON=C3C)=O)(C)C)c(O)cc1,CHEMBL372102,6.886056647693163
Fc1cc(C(CC(O)(Cc2ccccc2)CNc2cc3c(cc2)C(OC3)=O)(C)C)c(OC)cc1,CHEMBL197100,6.214670164989233
Fc1cc(C(CC(O)(Cc2ccccc2)C(=O)Nc2cc3c(cc2)C(OC3)=O)(C)C)c(O)cc1,CHEMBL196051,6.376750709602099
Fc1cc(C(CC(O)(C(=O)Nc2cc3c(cc2)C(OC3)=O)C(F)(F)F)(C)C)c(O)cc1,CHEMBL194745,7.010995384301463
O1Cc2c(ccc(NC(=O)C(O)(C(C)C)CC(C)(C)c3ccccc3)c2)C1=O,CHEMBL196373,6.2076083105017466
Fc1cc(C(CC(O)(C(=O)Nc2cc3c(cc2)C(ON=C3C)=O)C(F)(F)F)(C)C)c(O)cc1,CHEMBL196374,7.755475513161949
Fc1cc(C(CC(O)(CC2CCCCC2)C(=O)Nc2cc3c(cc2)C(ON=C3C)=O)(C)C)c(O)cc1,CHEMBL195962,6.920818753952375
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C(CC)CC)C(=O)Nc1cc2c(cc1)C(ON=C2C)=O,CHEMBL211441,8.199970647638503
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C1CC1)C(=O)Nc1cc2c(cc1)C(ON=C2C)=O,CHEMBL386448,7.400007811506722
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)C(=O)Nc1cc2c(cc1)C(ON=C2C)=O,CHEMBL210077,8.040005166433584
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC(C)C)C(=O)Nc1cc2c(cc1)C(ON=C2C)=O,CHEMBL211266,6.0
FC(F)(F)C(O)(CC(C)(C)c1c2OCCc2ccc1)C(=O)Nc1cc2c(cc1)C(ON=C2C)=O,CHEMBL216272,7.899974269892137
s1cc(cc1)[C@H](O)[C@H]1CCC2=Cc3n(ncc3C[C@]12C)-c1ccc(F)cc1,CHEMBL393194,7.080921907623926
S(=O)(=O)(NCC(O)(CC1(CCCc2c1cccc2)C)C(F)(F)F)c1cnn(c1C)-c1ccccc1,CHEMBL391874,6.0
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C)CNC(=O)c1cnn(c1N)-c1ccccc1,CHEMBL236947,6.999631006490417
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)CNC(=O)c1cnn(c1N)-c1ccccc1,CHEMBL394168,8.25003190876706
Fc1ccc(-n2ncc(C(=O)NCC(O)(CC3(CCCc4c3cccc4)CC)C(F)(F)F)c2N)cc1,CHEMBL237973,8.034281020356483
Clc1ccc(F)cc1C1(CCC1)CC(O)(CNC(=O)c1cnn(c1N)-c1ccccc1)C(F)(F)F,CHEMBL234988,7.788879458741951
Fc1cc(C(CC(O)(CNC(=O)c2cnn(c2N)-c2ccc(F)cc2)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL235208,8.069254671688887
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C)CN1C=CC(=O)c2c1cccc2,CHEMBL235591,6.0
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)Cc1[nH]c2c(c1)c(cc(c2)C#N)C,CHEMBL236018,7.258966654115904
FC(F)(F)C(O)(Cc1[nH]c2c(cccc2)c1C#N)CC1(CCCc2c1cccc2)CC,CHEMBL391942,6.0
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)Cc1[nH]c2c(c1)ccnc2,CHEMBL391943,6.0
Clc1nc2c(cccc2)c(c1)CC(O)(CC1(CCCc2c1cccc2)CC)C(F)(F)F,CHEMBL236853,7.289967292466817
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)CNc1c2c(nccc2)ccc1,CHEMBL393920,6.0
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)CC)CNc1c2c(nc(cc2)C)ccc1,CHEMBL238147,6.925622462355196
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C)CNc1c2c(ccc1)cncc2,CHEMBL393349,6.877197810412418
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C)CNc1c2c(nc(cc2)C)ccc1,CHEMBL238360,7.387269119845499
FC(F)(F)C(O)(CC1(CCCc2c1cccc2)C)CNc1c2c(nccc2)ccc1,CHEMBL393551,7.869988050328096
S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@H]1C)C)CF,CHEMBL1473,9.048176974388992
Clc1ccccc1C(=O)N(CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F)CC,CHEMBL517440,6.792446414050693
Fc1ccccc1C(=O)N(CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F)CC,CHEMBL462282,7.700057078208086
Clc1c(cccc1F)C(=O)N(CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F)CC,CHEMBL520750,7.299988946342981
Clc1cccnc1C(=O)N(CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F)CC,CHEMBL520276,7.400007811506722
S(C(=O)[C@]1(OC(=O)c2occc2)[C@@]2([C@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@H]1C)C)CF,CHEMBL1676,9.351639998778495
Fc1ccc(cc1)-c1ncn2c1C=C1CCC[C@H]([C@](O)(Cc3ccc(F)cc3)C)[C@]1(C2)C,CHEMBL569100,6.432581486488001
Fc1ccc(cc1)-c1ncn2c1C=C1CCC[C@H]([C@](O)(CC(C)C)C)[C@]1(C2)C,CHEMBL567237,6.419835602688924
s1c(ccc1[C@](O)(C)[C@H]1CCCC2=Cc3n(C[C@]12C)cnc3-c1ccc(F)cc1)C,CHEMBL572329,6.97469413473523
Clc1sc(cc1)[C@](O)(C)[C@H]1CCCC2=Cc3n(C[C@]12C)cnc3-c1ccc(F)cc1,CHEMBL572330,7.037788573523422
Fc1ccc(cc1C#N)C(O)(C(F)(F)F)c1cc2c(n(nc2)-c2ccc(F)cc2)cc1,CHEMBL1096467,6.950781977329818
Fc1cc(C(CC(O)(Cc2[nH]c3c(c2)cccc3)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1254651,7.638272163982407
Fc1cc(C(C[C@@](O)(Cc2[nH]c3c(c2)ccnc3)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1255080,8.0
Fc1cc(C(CC(O)(CNc2c3c(nccc3)ccc2)C(F)(F)F)(C)C)c(O)cc1,CHEMBL1257453,7.100015437450609
Fc1cc(C(CC(O)(CNc2c3c(nc(cc3)C)ccc2)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1257454,7.599980347646048
Fc1cc(C(CC(O)(CNc2c3c(nc(cc3)C)ccc2)C(F)(F)F)(C)C)c(O)cc1,CHEMBL1257572,7.899974269892137
O[C@@H]1[C@H](c2c(NC1(C)C)c(cc(-c1c3[nH]ccc3ccc1)c2\C=C\C(=O)C)C)C,CHEMBL1682430,6.950781977329818
Fc1cc(C(C[C@@](O)(Cc2[nH]c3c(c2)cccc3)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1911542,7.7447274948966935
Fc1cc(C(CC(O)(Cc2[nH]c3c(c2)cccc3F)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1911544,6.325138859262188
Fc1cc(C(CC(O)(Cc2[nH]c3c(cc(cc3)C#N)c2)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1911649,7.552841968657781
Fc1cc(C(C[C@@](O)(Cc2[nH]c3c(cc(cc3)C#N)c2)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1911650,7.6777807052660805
Fc1cc(C(CC(O)(Cc2[nH]c3cc(ccc3c2)C)C(F)(F)F)(C)C)c(OC)cc1,CHEMBL1911652,6.010550182333308
FC(F)(F)C(O)(Cc1[nH]c2c(c1)cccc2)CC(C)(C)c1c2OCCc2ccc1,CHEMBL1911655,6.507239610973162
Fc1cc(c2OCCc2c1)C(CC(O)(Cc1[nH]c2c(c1)cccc2)C(F)(F)F)(C)C,CHEMBL1911656,6.903089986991944
Fc1cc(C(CC(O)(Cc2[nH]c3c(c2)cncc3)C2CC2)(C)C)c(OC)cc1,CHEMBL3233278,7.045757490560675
O[C@]1(CC[C@H]2[C@H]3[C@@H](c4c(cc(cc4)C(=O)Nc4ccncc4C)CC3)[C@@H](O)C[C@]12C)C#CC,CHEMBL3891049,6.826813731587726
O[C@]1(CC[C@H]2[C@H]3[C@@H](c4c(cc(cc4)C(=O)Nc4cccnc4C)CC3)[C@@H](O)C[C@]12C)C#CCCCC,CHEMBL3937005,7.0
O[C@]1(CC[C@H]2[C@H]3[C@@H](c4c(cc(cc4)C(=O)Nc4cccnc4C)CC3)[C@@H](O)C[C@]12C)C#CC,CHEMBL3937406,6.576754126063192
O[C@]1(CC[C@H]2[C@H]3[C@@H](c4c(cc(cc4)C(=O)Nc4ncccc4C)CC3)[C@@H](O)C[C@]12C)C#CC,CHEMBL3954977,6.552841968657781
O[C@]1(CC[C@H]2[C@H]3[C@@H](c4c(cc(cc4)C(=O)Nc4cnccc4C)CC3)[C@@H](O)C[C@]12C)C#CC,CHEMBL3983602,6.619788758288394
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC(C)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4202463,8.468521070184378
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CF)[C@]3(C[C@@H]1O)C)Cc1ccccc1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4202533,8.468521070184378
s1cccc1S(=O)(=O)N1C[C@@]2([C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)C1)C(=O)CO,CHEMBL4203139,8.130768274400179
Clc1cc(ccc1)CN1C[C@@]2([C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)C1)C(=O)C,CHEMBL4203448,8.113509286107895
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)Cc1ccccc1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4204087,8.769551078621726
Clc1cc(ccc1)CN1C[C@@]2([C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)C1)C(=O)CO,CHEMBL4204230,8.744727494896694
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)Cc1cc(ccc1)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4206713,7.94692155651658
s1c2c(cc1CN1C[C@@]3([C@@H](C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]34C)C1)C(=O)CO)cccc2,CHEMBL4208840,8.33724217775961
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)Cc1ccc(cc1)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4208957,8.075720734618809
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)CC1CC1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4211798,7.818156412055227
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4212517,7.260427639728616
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)C(=O)c1ccccc1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4216014,6.605548319173784
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)Cc1cccnc1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4217464,7.194499128248658
Fc1cc(cc(F)c1)[C@@H](Oc1cc2c(n(nc2)-c2ccc(F)cc2)cc1)[C@@H](NC(=O)c1oc(nn1)C)[C@@H](O)C,CHEMBL4217597,8.455931955649724
F[C@@]12[C@H]([C@@H]3C[C@H]4CN(C[C@@]4(C(=O)N(C)C)[C@]3(C[C@@H]1O)C)Cc1ccccc1)C[C@H](F)C1=CC(=O)C=C[C@@]12C,CHEMBL4217942,7.394694964635429
Fc1ccc(cc1)-c1ncn2c1C=C1CCC[C@H]([C@](O)(CCCC)C)[C@]1(C2)C,CHEMBL566387,7.086186147616283