lipo/lipo_train.csv

smiles,y
Nc1ncnc2c1c(COc3cccc(Cl)c3)nn2C4CCOCC4,0.8143127708705243
COc1cc(cc2cnc(Nc3ccc(cc3)[C@@H](C)NC(=O)C)nc12)c4ccncc4,0.44634617222486794
CC(=O)Nc1ccc2ccn(c3cc(Nc4ccn(C)n4)n5ncc(C#N)c5n3)c2c1,1.1488278605483937
Oc1ccc(CCNCCS(=O)(=O)CCCOCCSc2ccccc2)c3sc(O)nc13,0.4045317860151344
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O,-0.1641438664372438
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.4296204177409745
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,0.0031136784016910723
Brc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,-0.005249198840255857
CN1C(=O)CC(C1=O)c2ccccc2,-1.2680436623742128
COc1cc(F)ccc1c2cncc(CNC3CCCCC3)c2,0.33762876807956044
COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3,0.29581438186982656
COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,-0.858262677518823
Oc1ccc(cc1)C2=Cc3ccccc3OC2=O,0.6721438577574299
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccnc6ccccc56)cc3,1.4080770550487427
Nc1sc2CCCCc2c1C(=O)NCc3ccccc3,1.1070134743386602
CC(C#Cc1ccccc1)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,-0.6659165009540481
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-1.117511872019172
O=C1C=C(Nc2cc(Cc3ccccc3)ccc12)c4cccnc4,1.0568362108869798
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@@H](O)C3)c2c1,-1.1844148899547458
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@@H]([C@@H](O)[C@H]5O)C(=O)N)c4n1,-0.12232948022751028
CC(=O)Nc1nc(C)c(s1)c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2,-1.3767610665195207
Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,0.9815703157094592
Cn1ncc(Cl)c1c2cc(sc2Cl)C(=O)N[C@H](CN)Cc3cccc(F)c3,0.6637809805154833
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2C[C@@H]3CC[C@H]2N(CCc4ccccc4)C3,-0.4652074471473264
NC(=O)c1sc(cc1N)c2ccc(Cl)cc2,0.9230301750158318
Oc1ncnc2scc(c3ccsc3)c12,0.04492806461142461
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C(=O)NC1=O,0.12855683703089205
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3C#N)cn2,0.5132491901604419
Nc1nc(Cl)nc(NCc2ccccc2)n1,0.05329094185337117
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3cccc(Cl)c3,-1.1844148899547458
CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,0.02820231012753112
C(Oc1ccccc1)C2CNCCO2,-1.6694617699876564
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,-1.1509633809869588
Nc1n[nH]cc1c2cc(ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4)C(F)(F)F,0.379443154289294
Cc1ccccc1c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c5ccccc25,1.4164399322906895
CCOc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)C(F)(F)F,1.7175035130007719
CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3,0.4296204177409745
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-2.664644161779318
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCCCC3,-2.4388464762467565
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nccs4,-0.7495452733735153
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4ccc(cn4)C#N)c(F)c2,-0.1808696209211373
[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5,1.9265754440494403
CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCC3)c(Cc4ccccc4C(F)(F)F)sc12,1.684052004032985
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34,-0.858262677518823
Oc1cc(ccc1NC(=O)Nc2ccccc2Br)[N+](=O)[O-],1.4248028095326362
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(CO)cccn34)N5CCN(CC5)C(=O)C,0.7557726301768973
CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,-0.1641438664372438
CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc3nc(N)sc13,0.5885150853379624
COc1ccc(C)c(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.8226756481124713
CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc12,-1.778179174132964
CC1=CN(Cc2ccccc2)C(=O)NC1=O,-0.8415369230349296
COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.6742793781959948
COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2,0.6554181032735363
OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,-1.5022042251487218
NC1(CCC1)c2ccc(cc2)c3ncc4ncccc4c3c5ccccc5,-0.1641438664372438
C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)NCCO,0.24563711841814648
CN1CC=CCC(C1)c2ccc(Cl)c(Cl)c2,0.9397559294997253
CNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,0.504886312918495
CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.1703712232406256
O=S(=O)(N1CCCC1)c2ccccc2c3ccc(CNC4CCOCC4)cc3,-0.6659165009540481
Nc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1,0.0031136784016910723
CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1,-0.91680281821245
O[C@H](CNC(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,1.0735619653708732
O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4,0.3041772591117735
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl,0.7892241391446843
CC(C)[C@@H](CN1CCCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,0.5634264536121224
CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(Cl)cc4Cl)c3c2,0.8644900343222048
Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,-1.8450821920685376
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CC6CCC(C5)O6,0.33762876807956044
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)c3ccc(Nc4ccc(nc4)C(F)(F)F)cn3,1.3411740371131686
CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1,-0.39830442921175246
Clc1ccc2nsnc2c1NC3=NCCN3,-1.2429550306483728
CCCCCSc1nc(O)c2sc(N)nc2n1,0.5550635763701754
CN(C)CCC=C1c2ccccc2C=Cc3ccccc13,0.5299749446443354
O[C@@H]1CNC[C@H]1N2C=Cc3c(NC(=O)Cc4ccc(F)c(c4)C(F)(F)F)cccc3C2=O,-0.7244566416476751
Fc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.33976428851812523
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C,0.3627173998054005
OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3,-2.614466898327638
COc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,0.7557726301768973
N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3,-0.4150301836956459
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3Cl)c(OC)c1,-0.013612076082202416
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccc(c5)N6CCOCC6)ccc4C,0.41289466325708096
CN1CCN(CC1)C(=O)c2cc3cc(Br)ccc3[nH]2,0.49652343567654844
Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.2979499023083915
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,-1.2345921534064261
CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4,-1.167689135470852
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(Cl)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.33762876807956044
COc1cc(ccc1Nc2ncc(Br)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,1.2575452646937015
Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1,1.140464983306447
CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23,0.605240839821856
Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCCN5CCCC5)cc(OC6CCOCC6)c34,0.08674245082115814
OCC(O)CN1CCN(CC1)c2ccccc2,-1.5022042251487218
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(Cl)cncc3Cl)/c4ccc(Br)cc4,1.5084315819521035
Nc1[nH]nc2ccccc12,-1.0004315906319174
CS(=O)(=O)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,-0.4150301836956459
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.9982960701933526
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C2CCCCC2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,0.5634264536121224
COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1,1.0902877198547667
Oc1ccccc1NC(=O)c2cc(ccc2Cl)[N+](=O)[O-],0.24563711841814648
CCCc1c(O)c(ccc1OCc2ccc(\C=C\c3nn[nH]n3)cc2)C(=O)C,0.9230301750158318
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3,0.09510532806310507
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],1.0568362108869798
C(CNCc1ccccc1)NCc2ccccc2,-1.2262292761644793
Nc1nccc(n1)c2ccccc2,-0.1641438664372438
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN(C)C)n2,0.9313930522577787
Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4,0.33762876807956044
Nc1nc(N)c2cc(Br)ccc2n1,-0.34812716576007197
CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,0.17873410048257252
Cc1onc(n1)c2ccc(OCC3CN(C3)c4ccc(C)nn4)cc2,0.35435452256345396
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccc(Cl)c(Cl)c3,0.1703712232406256
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ncccc5c4C3,-0.055426462291936325
CC(C)COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,1.3411740371131686
CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13,1.0233847019191928
c1ccc2ccccc2c1,0.9146672977738852
CNC(=O)c1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1,-0.4150301836956459
COc1cccc(c1)c2cc(O)c3cc(NC(=O)C)ccc3n2,0.17873410048257252
COCCC(=O)N(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.8644900343222048
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](O)C3)c2c1,-1.5272928568745618
CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C,-1.1844148899547458
CCCSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3CCCCC3,-1.301495171342
OCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.7139582439671633
O=C1C=C(N=C2N(Cc3cccc4ccccc34)C=CN12)N5CCOCC5,0.9230301750158318
CC1(C)COCc2sc(nc12)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.1703712232406256
CN1CCN(CC1)[C@@H]2C[C@@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7c(N)nccn37,0.8394014025963648
CN1CCCC1CCOC(C)(c2ccccc2)c3ccc(Cl)cc3,0.7055953667252168
CS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-2.263226054165875
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)Cc3ccccc3,-0.7328195188896218
Cc1cc(N)n(n1)c2ccccc2,-0.791359659583249
Cc1ncc([N+](=O)[O-])n1CCO,-1.9287109644880052
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-2.2130487907141942
OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1,-1.619284506535976
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C,1.3411740371131686
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,-0.3230385340342318
Cc1nc2ncnn2c(O)c1CCOC(=O)c3ccccc3F,-1.0087944678738643
CN(C)CC1CCn2c(C1)c(C3=C(C(=O)NC3=O)c4cn(C)c5ccccc45)c6ccccc26,0.5717893308540689
COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c3ncc(F)cn3)n1,0.6637809805154833
FC(F)(F)c1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,1.750955021968559
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1,1.199005124000074
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,-1.9119852100041117
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C,-0.4401188154214862
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(CN5CCOCC5)s4,0.7557726301768973
Clc1ccc(cc1)c2cn3ccccc3n2,1.5084315819521035
O[C@H](CNC(=O)N1C(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.8931239350816533
COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C,-1.5941958748101357
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,-2.321766194859502
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cccs4)C3=O,-0.5655619740506872
COc1cc2CC[C@H](NC(=O)C)c3cc(O)ccc3c2c(OC)c1OC,-0.3230385340342318
CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cc(cn6C)C#N,1.617148986097411
O=C1NC(=O)c2cc(OCc3ccccc3)ccc12,0.7557726301768973
C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)cnc1C#N)c4ccc(F)cn4,0.8226756481124713
CN([C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.0031136784016910723
Nc1nnc(s1)c2ccccc2,-0.3314014112761785
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc(N)c3)N4CCOCC4,-0.7077308871637816
COc1ccc(cc1)c2cc(Nc3ccn(C)n3)n4ncc(C#N)c4n2,0.6470552260315898
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,0.7139582439671633
CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3,-0.04706358504998939
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)n4ccnc4)N5CCOC[C@@H]5C,0.33762876807956044
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nc2,0.7557726301768973
Cc1ccnc(NCc2ccccc2O)c1,0.9648445612255657
CC(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc5ccccn45)cc2,0.5216120674023884
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O,-0.1641438664372438
Nc1nc2nc(SCc3ccccc3)nc(N)c2s1,0.7557726301768973
C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,0.3627173998054005
CC(C)(C(=O)c1cccnc1)c2cccnc2,-0.6241021147443143
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F,0.05329094185337117
CC(=O)NCc1ccc(CN2CCN(CC2)c3ccccc3)cc1,-0.34812716576007197
CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.07837957357921159
CSc1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,0.6470552260315898
O=C1NC=Nc2[nH]ncc12,-2.187960158988354
Oc1c2C(=O)NNC(=O)c2nc3cc(Cl)cc(Cl)c13,-1.0924232402933314
CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F,0.6721438577574299
COc1cccc(c1OC)c2ccc(\C=C\3/SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2,-0.5822877285345807
Nc1cccc2c3ccccc3C(=O)C(=O)c12,0.6303294715476964
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C#N,0.08674245082115814
COC(CN1C(=O)NC2=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3)C1=O)OC,-0.5321104650829002
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4OCOc34)n2)c1,0.5299749446443354
Nc1ncnc2sccc12,-0.8415369230349296
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)c6occc6)CC3)nc2N1,-0.005249198840255857
CS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,-0.5739248512926339
CCc1cc2C(=NCc3nnc(C)n3c2s1)c4ccccc4Cl,0.27072575014398653
[O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3ccccc23,0.18709697772451908
CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,0.6470552260315898
FC(F)(F)c1nnc2ccc(nn12)N3CCCCC3,0.6721438577574299
Nc1nc(nn1Cc2ccccc2)c3ccccc3,-0.23940976161476452
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)Cc3ccccc23,-0.20595825264697754
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c3c1cc(cc3C(F)(F)F)C(=O)N,0.1703712232406256
CCNC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,0.14528259151478554
O=C(N1CCOCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37,-0.33976428851812523
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(F)c4,-0.021974953324149345
CC(=O)Nc1ccc2cnn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,1.0401104564030863
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F,-0.2728612705825513
COc1ccccc1OCC(O)CO,-1.6360102610198695
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,0.5885150853379624
C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(c(C)cc3n2)c4ccncc4)cc1,1.0484733336450331
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC,0.9648445612255657
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F,0.7724983846607908
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N)c(F)c3)n2,0.504886312918495
Cc1cc(C)nc(N)c1,-1.1258747492611185
C1NCC(CC=C1)c2oc3ccccc3c2,-0.21432112988892427
CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N,1.0902877198547667
Oc1nc2cc(Cl)c(Cl)c(c2nc1O)[N+](=O)[O-],-1.6610988927457098
CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)CC(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.3314014112761785
CCC(N(CCCN)C(=O)c1ccc(OC)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,-0.6742793781959948
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.6721438577574299
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,1.1488278605483937
Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CF)[C@@H](O)[C@H]4O,-0.5822877285345807
COCCNCc1cncc(n1)c2ccc(F)cc2OC,-0.49029607887316645
C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4,0.4045317860151344
CCN(C(=O)C)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-0.49029607887316645
COc1ccc(cc1C(=O)N)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C,0.5216120674023884
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(F)cccc34,-1.3934868210034141
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nccnc13,0.7975870163866309
NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c2oncc2,-2.246500299681981
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.0031136784016910723
NC(=N)Nc1cc(Cl)nc(n1)c2ccccc2,-0.030337830566095902
O=S(=O)(Nc1cccnc1)c2cccs2,-1.3851239437614673
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2,0.6888696122413234
CC(C(=O)Nc1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F,1.667326249549092
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F,-0.030337830566095902
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4,-0.08051509401777637
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C,0.253999995660093
CC[C@H](NC(=O)c1c([S+]([O-])CC)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.0484733336450331
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2,-1.0338830995997044
CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,-0.23104688437281776
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3,-0.824811168551036
O=C1CCOc2nc(CCc3ccccc3)ccc12,0.253999995660093
CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)c4ccccc4,0.12019395978894512
CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cccnc3)CC2)c4ccc(cc4)C(=O)N5CCC5,0.6888696122413234
CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C#N,0.33762876807956044
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N,-0.9502543271802371
COc1cc(F)ccc1c2cccc(CNC3CCCC3)c2,0.07837957357921159
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,-0.4652074471473264
Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2,0.1703712232406256
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.14528259151478554
Cc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1,-1.084060363051385
Oc1ccc(cc1)c2oc3ccc(O)cc3n2,1.0066589474352992
CN(C)CCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-1.301495171342
C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23,0.8226756481124713
COc1ccc(CN2CCc3c(C2)[nH]c4ccccc34)cc1OC,0.7557726301768973
C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F,-0.5822877285345807
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6nc(cn6C)S(=O)(=O)C,0.3710802770473474
NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.9920687133899707
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N)c1,0.12019395978894512
OC(=O)COc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.17250674367919056
Cc1ccccc1CN2CCC(CC2)N3CCC(CC3)N4C(=O)Nc5ccccc45,0.4045317860151344
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23,-0.91680281821245
[O-][N+](=O)c1oc(C=NN2CCOC2=O)cc1,-1.937073841729952
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2,-0.5906506057765274
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N(C)C)n2,1.0986505970967133
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,-0.1641438664372438
Cc1cccc(NC(=O)c2ccc(c3ccccc3)c(c2)C#N)n1,1.2659081419356482
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Nc13,0.46307192670876146
Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.2979499023083915
O=C(NC1CC1)c2cc(on2)c3cccs3,0.28745150462788
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-],-0.4986589561151132
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,-1.3851239437614673
CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C(=O)NC1=O,0.9899331929514058
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC45CC5)nc23,-0.34812716576007197
Fc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4)c1,1.2324566329678612
O=C(N1CCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,0.27072575014398653
CCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,0.9815703157094592
Nc1nccc(n1)c2cc3C(=O)NC[C@H](CCF)c3[nH]2,-1.4102125754873076
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2,-0.7244566416476751
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)O)c3C,-0.8498998002768763
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,0.28745150462788
Cc1nc(cs1)C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2,-0.021974953324149345
Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6721438577574299
CCOc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,0.3961689087731875
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(NC(=O)C)cc4,0.5885150853379624
CNCC[C@H](Oc1cccc2ccccc12)c3cccs3,-0.0888779712597233
CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23,0.9230301750158318
COc1nc(Br)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,-0.24777263885671125
COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,-2.355217703827289
CN1CCN(CC1)S(=O)(=O)c2ccc(c3cnc(N)c(n3)C(=O)Nc4cccnc4)c(c2)C(F)(F)F,0.8812157888060983
CN1CCC(CC1)n2cc(c(C)n2)c3cnc(N)c(c3)c4oc5ccccc5n4,1.0066589474352992
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3C)c(OC)c1,-0.13069235746945684
CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,-1.9203480872460585
Cc1ccccc1CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4,0.08674245082115814
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2,1.3411740371131686
Cc1sc(N)nc1c2ccccc2,0.46307192670876146
CN1CCC(COc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1,0.32926589083761354
CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)C(=O)CC(C)C,-0.31467565679228504
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)C(=O)O)c2,-0.8331740457929828
CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,-1.4353012072131477
CC1CC(CN)CC(CO)C1,-3.0075221286991343
COCCN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1,0.8394014025963648
COc1ccc(Cc2c(N)n[nH]c2N)cc1,-1.6694617699876564
Oc1ccc(Cl)cc1C(=O)Nc2ccc(F)cc2F,1.1739164922742342
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5cccnc5)c4)nn3,0.9230301750158318
NC1(CCC1)c2ccc(cc2)C3=NN4C=CC(=O)N=C4C=C3c5ccccc5,-1.6694617699876564
COCCC(Oc1ncnc2c1cnn2c3ccccc3C(F)(F)F)C(=O)Nc4ccc(C)cn4,1.0902877198547667
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O,0.33762876807956044
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2,0.5717893308540689
CC(C)CCCC(C)\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,-0.5153847105990067
CC(=O)N1CCOc2cc(COc3ccccc3)cnc12,0.504886312918495
NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6,0.253999995660093
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3F)cn2,1.1739164922742342
CCCSc1c(cnn1c2cccc(c2)C(=O)O)C(=O)NC3CCCCC3,-1.2513179078903196
COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)c5nn[nH]n5,0.4212575404990279
CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O,-1.585832997568189
CCSc1c(Cc2ccccc2C(F)(F)F)sc3N(CC(C)C)C(=O)N(C)C(=O)c13,1.9182125668074939
COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4[nH]3,1.3662626688390092
Cc1cc(NC(=O)c2oc(Nc3ccccc3F)nn2)ccc1N4CCOCC4,1.5084315819521035
Nc1nc(N)nc(n1)c2ccc(Cl)cc2,-0.06378933953388288
NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F,-0.4986589561151132
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1,-1.142600503745012
COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O,0.9815703157094592
Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3,1.0317475791611397
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(N)cccn34)N5CCN(CC5)C(=O)C,1.0066589474352992
Cc1c(Oc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O,-0.7829967823413023
N\C(=C(\C#N)/c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2,0.9230301750158318
NC(=N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N,-2.263226054165875
Nc1n[nH]c(Nc2ccccc2)n1,-0.9502543271802371
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C#N)c3ccc(F)cc3)C(C)(C)C,-1.460389838938988
COc1ccc(Cl)cc1NC(=O)Nc2cnccn2,1.199005124000074
C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc4ccc(F)cc4C(=O)N)c5ccc(F)cc5,1.3411740371131686
O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3ccc(cc3)C#N,0.5550635763701754
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(C)cccn34)N5CCN(CC5)C(=O)C,0.8394014025963648
C[C@H](NC(=O)\C=C\c1ccccc1)c2cccc(c2)N3CCOCC3,0.8728529115641517
CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,0.7557726301768973
CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4,-0.6324649919862612
CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3,-0.1641438664372438
COc1cc2ncc(C(=O)N)c(Nc3cccc(F)c3F)c2cc1OC,0.5216120674023884
[O-][N+](=O)c1ccc2c(c1)nc3CCCCCn23,0.320903013595667
CC(C)N(C(C)C)c1nnc(N)s1,-0.5906506057765274
CN(C)CCCN1c2ccccc2CCc3ccccc13,0.24563711841814648
Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2,-0.7829967823413023
COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3cccc(c3)N(C)C)c2,1.2324566329678612
Clc1cc(Cl)c2c3C(=O)NNC(=O)c3[nH]c2c1,-0.983705836148024
CCCNC(=O)c1nnc2c(cccc2c1N)c3cc(C)ccc3OC,1.5000687047101569
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cncc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,-0.38157867472785895
Cc1ccc(Oc2ccc(cc2)C(=O)NCc3ccncc3)cc1,1.2157308784839678
CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c2ccc(cc2)c3oc4ccccc4n3,1.0066589474352992
Oc1ccc(O)c2C(=O)C=CC(=O)c12,-0.23940976161476452
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5C[C@H](O)CO5,-0.13069235746945684
COc1ccccc1CNCCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,-1.075697485809438
COc1cc(Nc2nccc(n2)N(C)c3cc(CO)ccc3C)cc(c1)N4CCOCC4,1.4248028095326362
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C#N,-2.2381374224400346
c1ccc(nc1)c2n[nH]c(n2)c3ccncc3,-0.5990134830184741
CN1CCc2c(NC(=O)Cc3ccccc3)c4ccccc4nc12,0.504886312918495
CCCCN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,0.2623628729020396
COc1ncc(C)cc1c2cccc3c(N)c(nnc23)C(=O)NC4CC4,1.0066589474352992
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1,0.33762876807956044
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc3ccccc3,-0.9000770637285566
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8[C@@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O,-0.6575536237121014
Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl,1.391351300564849
NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1,0.0031136784016910723
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4ccncc4C3)c(F)c2,0.6888696122413234
COc1ccc(cc1OC)c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2,0.7557726301768973
CCN1CCOC(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,-0.08051509401777637
OC1CCN(CC1)C(=O)CN2C(=O)C(Cc3ccccc23)NC(=O)c4cc5cc(Cl)sc5[nH]4,0.5550635763701754
Fc1cc(ccc1C2=CCOCC2)N3C[C@H](COc4ccon4)OC3=O,0.345991645321507
O=C(CN1CCN(CC1)c2ccccc2)Nc3c(cnn3c4ccccc4)C#N,0.08674245082115814
CC1=NC(=C(NC1=O)c2ccc(CN3CCC(CC3)N4C(=O)Nc5ccccc45)cc2)c6ccccc6,1.4248028095326362
O[C@@H](CNCCc1cccc(CNCCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,-0.47357032438927316
CC(NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,-0.824811168551036
OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)Nc3ccccc3,-0.5655619740506872
OC1(CCc2ccc(Oc3ccc(cc3)C(=O)NCc4ccncn4)cc2)CN5CCC1CC5,-1.2011406444386392
Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F,0.07001669633726465
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ccc(N)nn4,0.228911363934253
Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)c5cccc(c5)N6CCOCC6)cc2Cl)c1,0.8394014025963648
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)N4CCCNC4=O)c5ccc(Cl)c(Cl)c5)C#N,0.6721438577574299
Fc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,0.8394014025963648
CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc3C(=O)C=C(C)Oc23)C(=O)C)C,0.3627173998054005
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,0.5299749446443354
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-1.27640653961616
Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F,0.1703712232406256
COc1ccc2c(c1)cc(C(=O)O)n2Cc3ccc(Cl)c(Cl)c3,-0.4484816926634329
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F,1.1739164922742342
COc1cc2ncc(C(=O)N)c(Nc3ccccc3Cl)c2cc1OC,0.5801522080960159
CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4cccc5cccnc45,0.379443154289294
Nc1ccnc(n1)c2cccnc2,-1.4687527161809348
CC(Oc1c(Cl)cccc1Cl)C2=NCCN2,-1.4353012072131477
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3cccc(F)c3)C2,0.3710802770473474
CCCSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)N(C)C3CCCCC3,-1.3433095575517338
C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c2ccccc2,-0.4484816926634329
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C,0.5885150853379624
Nc1ncnc2sc(nc12)c3c(ncn3Cc4ccccc4N5CCOCC5)c6ccccc6,1.1571907377903405
CCCCC1(CC)C(=O)NC(=O)NC1=O,-0.5822877285345807
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1,1.4498914412584765
Oc1cc(nc2ncnn12)c3ccccc3,-2.0123397369074727
CC1=C(C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O)C4=C(C)C(=O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5C4=O,0.9732074384675122
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl,-0.5655619740506872
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O,-0.38994155196980573
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(c4ccccc4)c5ccncc5,-0.91680281821245
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2c4ccccc4,-1.7029132789554433
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4,-0.08051509401777637
CCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4cccnc4,-1.2513179078903196
Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,-1.3934868210034141
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC(C4)NC(=O)C)ncc2F,0.47143480395070797
CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C,-0.4401188154214862
Fc1cccc(COc2ccc3C(=O)CCOc3c2)c1,1.0066589474352992
OC(=O)[C@H](Cc1cccc(F)c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.4045317860151344
Nc1ncnc2c1nc(Sc3nc4cccc(Cl)c4s3)n2CCO,0.14528259151478554
COc1ccc(cc1)c2cc(N)n3ncc(C#N)c3n2,0.18709697772451908
NC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2,-0.9000770637285566
CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,-1.426938329971201
CCN(CC)CC(=O)Nc1c(cnn1c2ccccc2)C#N,-1.5022042251487218
Nc1c2CCCCc2nc3ccccc13,-1.5189299796326152
Clc1ccc(cc1)c2oc(cc2)C(=O)Nc3ccc(cc3)N4CCNCC4,0.1703712232406256
COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,-1.1927777671966924
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(=O)N5CCOCC5,1.0066589474352992
Cc1nsc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,-0.5822877285345807
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2,-0.7495452733735153
Oc1ccc2C(=O)C=C(Oc2c1)N3CCOCC3,-1.0004315906319174
Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3,0.33762876807956044
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(C4CC4)c5ccc(Cl)cc5,1.0066589474352992
C[C@H](COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OC(=O)[C@H](C)N,0.8310385253544178
COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,-2.413757844520916
COc1cc2c(NC(=O)Nc3c(Cl)cccc3Cl)ncnc2cc1OCC4CCN(C)CC4,0.4212575404990279
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,0.8979415432899918
Nc1c(NC2CC3CCC2C3)nc(nc1N4CCOCC4)C#N,1.1153763515806068
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cccnc4,-1.8283564375846446
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCCCC4)cc3,0.3041772591117735
O=C1CCOc2cc(OCc3cccc(c3)C#N)ccc12,0.504886312918495
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl,1.2491823874517547
COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1,1.0902877198547667
Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccc(cc4)C(F)(F)F)cc12)c5ccc(F)cc5,-0.5488362195667936
CC(C)(C)C(=O)N[C@H]1CCCCNC1=O,-1.3516724347936804
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2,0.504886312918495
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cn3)N4CCOCC4,0.1703712232406256
CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F,0.7808612619027373
OC1(C(=O)Nc2ccccc12)c3ccccc3,-0.4066673064536992
CC(C(=O)O)c1cccc(Oc2ccccc2)c1,-1.2429550306483728
CC(C#C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C,1.1655536150322872
OC(=O)c1ccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)cc1,-0.91680281821245
Cc1c(Cl)c(ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)C#N,-0.005249198840255857
COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c4ccnc(n4)n5ccnc5,-0.26449839334060476
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3sccc3C(=O)N2Cc4ccccc4,-0.11396660298556334
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,0.7390468756930038
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCCC3C(=O)O,-0.6993680099218349
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-1.1007861175352784
CCn1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,0.8394014025963648
OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc2ccccn2)NC(=O)c3c(Cl)cccc3Cl,-1.6109216292940292
FC(F)(F)c1nnc2ccc(nn12)N3CCCCCC3,0.9146672977738852
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2,0.2121856094503595
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2,1.2157308784839678
Nc1nccc(n1)n2ccc3ccccc23,0.4296204177409745
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,-2.4221207217628624
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2S(=O)(=O)N4CC[C@@H](O)C4,0.9397559294997253
Cn1cnc2c(c3ccc(cc3)C4(N)CCC4)c(ccc12)c5ccccc5,0.253999995660093
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccoc3Cl)c(OC)c1,0.1369197142728386
OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2,-1.585832997568189
O=S(=O)(NCCNc1ncccn1)c2cccc3cnccc23,-1.3265838030678403
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cn1,-0.5739248512926339
CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC,-1.7949049286168577
COc1cccc(c1)S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23,-2.187960158988354
CC(C)(C)OC(=O)N1CCC(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2,0.504886312918495
FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,0.1703712232406256
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13,0.7557726301768973
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4,1.7593178992105054
Nc1nc(cs1)c2ccccc2,0.195459854966466
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N,-1.2011406444386392
CC(C)NC[C@H](O)COc1cccc2ccccc12,-1.0087944678738643
CCN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(cc3)c4ocnc4)c5ccccc5,-0.6157392375023676
CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1,-0.08051509401777637
COCCNC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,-0.8331740457929828
Clc1ccc(cc1)c2c[nH]nn2,0.6470552260315898
COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5,0.8644900343222048
CC(=O)Nc1nc(ns1)c2ccccc2,0.504886312918495
Cc1ncc(CO)c(CO)c1O,-2.321766194859502
CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C4CC4)n3C(C)C)cc1,0.4797976811926549
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(c4)c(C)nn5C,0.504886312918495
COc1cc(ccc1N2CC[C@@H](O)C2)N3N=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,0.7975870163866309
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O,-1.334946680309787
CNCC[C@@H](Oc1ccccc1C)c2ccccc2,-0.8331740457929828
CSCCC(NC(=O)c1ccccc1)c2nc3ccccc3n2Cc4ccc(cc4)C#N,1.7091406357588255
COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-1.0924232402933314
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ncccc3C(=O)N2Cc4ccccc4,-1.8701708237943782
COc1cc(ccc1Nc2ncc(c(n2)c3cnc4ccccn34)C(F)(F)F)N5CCN(CC5)C(=O)C,1.2575452646937015
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(CO)cc4,0.5550635763701754
CCCS(=O)(=O)c1ccc(cc1)C(CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)N3CCCCCC3,0.9397559294997253
CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,0.4881605584346015
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(C(=O)NCCOCCN)c3C,0.22054848669230603
C(Oc1cccc2ccccc12)C3=NCCN3,-1.2680436623742128
CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,0.6721438577574299
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)Cc4ccccc4)cc1Cl,-0.055426462291936325
C[C@@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,0.4379832949829214
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4,0.07837957357921159
CN1CCC[C@@H]([C@H]1C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO,0.17873410048257252
CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,1.8094951626621862
CC1=CC(=O)Nc2ccccc12,-0.24777263885671125
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,-1.7949049286168577
Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,0.8310385253544178
NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4cccc(F)c14,-1.2847694168581063
COc1ccccc1CNc2cc(C)ccn2,0.9063044205319383
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#N)c3cc(Cl)ccc3Cl)cc1,0.1703712232406256
COc1cc(F)ccc1c2cncc(CNC[C@@H]3CCCO3)n2,-0.1641438664372438
Cc1nnc(N)s1,-2.1712344045044607
OC(=O)c1cccnc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.4066673064536992
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2,0.27072575014398653
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26,-1.075697485809438
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,0.35435452256345396
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O,-0.24777263885671125
[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccccn3,0.504886312918495
CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.3230385340342318
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(c4ccccc4)c5ccc(Cl)cc5,1.5920603543715706
CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1,-0.1641438664372438
CC1=C(C(=O)c2ccc(O)cc2O1)c3ccccc3,0.6303294715476964
OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F,1.9265754440494403
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccsc3[nH]2,0.7557726301768973
CNS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,-0.13905523471140377
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3,-0.34812716576007197
Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2,1.5084315819521035
Nc1nc(NCc2ccccc2)nc3c1nc(O)n3Cc4ccccc4,1.2491823874517547
Cc1[nH]c(C(=O)NC2CCN(CC2)c3ncc(s3)C(=O)O)c(Cl)c1Cl,-1.8199935603426975
OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,-2.539201003150117
Cc1cnc([nH]1)c2cc(NC(=O)c3ccc(nc3C)C(F)(F)F)ccc2Cl,0.9230301750158318
Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c3ccc(O)cc3,1.617148986097411
CCCCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4,-0.6659165009540481
COc1cc(ccc1N)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,0.7724983846607908
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(C)n4,0.33762876807956044
COC[C@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-0.6157392375023676
O[C@@H](CNCCc1cccc(CN2CCCC2)c1)c3ccc(O)c4NC(=O)Sc34,-2.0708798776010995
CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3,1.1153763515806068
COc1ccc(OC)c(c1)C(O)CNC(=O)CN,-2.4304835990048095
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC(=O)O)(CC3)CC4,-0.4986589561151132
COc1ccccc1CCNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,-1.1509633809869588
ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCC1,-0.7160937644057284
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,-0.33976428851812523
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,1.2575452646937015
CSc1nc(N)nc(n1)c2ccccc2,0.6554181032735363
FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.51679445919405
C(Cn1c2CCCCc2c3c(nc(nc13)N4CCCC4)N5CCCC5)N6CCOCC6,1.1739164922742342
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,1.2157308784839678
Nc1nc(N)c2nc(CO)cnc2n1,-2.2130487907141942
FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,-0.11396660298556334
COC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,-0.91680281821245
c1cnc2cccnc2c1,-1.0924232402933314
CCCSc1nc(ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3)N5CCOCC5,0.8394014025963648
CCN1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,-0.21432112988892427
NC1=NC(=CC(=O)N1)CCc2cccc(Br)c2,0.27072575014398653
O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.0735619653708732
COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F,-0.5822877285345807
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,0.345991645321507
Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NCc4ccccc4,-0.24777263885671125
Oc1c2ncc3ccccc3c2nn1c4ccccc4,-1.167689135470852
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)cc1Cl,-0.04706358504998939
CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1,0.33762876807956044
FC(F)(F)c1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1,-0.91680281821245
NC(=N)c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc4cc(Br)ccc4c3,-1.5356557341165087
Cc1sc(nc1C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,0.5634264536121224
CSc1nc2cc(Cl)ccc2[nH]1,0.8561271570802582
CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C,-2.5893782666017975
Cc1cc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(nc1C)c4ccccn4,0.12019395978894512
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2,1.2575452646937015
S(c1ccccc1)c2ccc3ccccc3n2,1.4415285640165296
Cc1c(Sc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,-1.6610988927457098
OC(C(=O)c1ccc(F)cc1)c2ccc(F)cc2,0.24563711841814648
CC(=N)NCc1ccccc1,-2.0708798776010995
CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3,0.17873410048257252
Nc1nc2ccc(cc2s1)c3cccc(O)c3,0.7557726301768973
c1ccc2ncccc2c1,-0.0888779712597233
CC1(COc2cc(ccc2NC(=O)CN3CCOCC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6)COC1,0.0031136784016910723
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14,0.379443154289294
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occc4,-0.2895870250664448
Clc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.2157308784839678
NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F,0.253999995660093
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4,1.617148986097411
CCNCc1cncc(n1)c2ccc(F)cc2OC,-0.8498998002768763
CCC1(CCCCN(C)C1)c2cccc(O)c2,-1.167689135470852
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)c(F)c(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.29581438186982656
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N,-1.1509633809869588
CSc1ccc(OCc2ccccc2)c(\C=C\c3ccc(cn3)C(=O)O)c1,0.2121856094503595
OC(=O)CCn1c2ccccc2c3ccccc13,-1.334946680309787
CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1,1.4833429502262634
CN1C(=O)C=C(CCc2cccc(c2)c3cccnc3)N=C1N,0.253999995660093
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N,1.0066589474352992
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4,0.7808612619027373
NCC[C@@H](Sc1cc(Cl)ccc1C#N)c2ccccc2,-0.7829967823413023
COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3,-0.8080854140671425
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,0.14528259151478554
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13,1.1153763515806068
COc1cc2ncnc(NCc3cccc(C)c3)c2cc1OC,1.0902877198547667
C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)CCO,1.3829884233229026
O=C(Nc1ccccc1)N2CCOCC2,-1.0004315906319174
NC(=O)c1cc(O)cc2nc(oc12)c3ccc(O)cc3,0.08674245082115814
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl,-0.06378933953388288
Cc1c(c2cc(F)ccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-1.970525350697739
CC(O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.6276473837779226
COc1cc(F)ccc1c2cc(CNC3CCCC3)ccn2,-0.4066673064536992
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1,1.399714177806796
C[C@H](Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,0.16200834599867903
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O,-2.154508650020567
O=C1O[C@]2(CN3CCC2CC3)CN1c4cccs4,-1.084060363051385
[O-][N+](=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2,0.253999995660093
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,1.1739164922742342
CN(C)CCCNc1cc(nc2c(cnn12)C#N)n3ccc4ccc(NC(=O)C)cc34,-0.4819332016312197
O[C@@H](CNCCc1cccc(CNCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,-1.2596807851322664
O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,0.4296204177409745
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#C)c3cc(Cl)ccc3Cl)cc1,0.504886312918495
CC(C)n1nc(c2ccc(C)cc2)c3c(N)ncnc13,0.8394014025963648
Cn1c(CN2CCC(CC2)c3ccccc3)nc4ccccc14,1.1739164922742342
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,-1.4353012072131477
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13,0.7975870163866309
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F,0.5634264536121224
COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.109148994777225
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,0.5717893308540689
CN(C)CCC=C1c2ccccc2COc3ccccc13,-0.038700707808042835
CC(=O)N1CCN(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,0.8394014025963648
O=S(=O)(C1CCNCC1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,-0.91680281821245
CN(c1ccnc(Nc2cc(cc(c2)C(=O)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,0.0031136784016910723
O=C(CN1CCOCC1)Nc2ccc(cc2c3ccccc3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6,1.0066589474352992
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4cccc(Br)c4)nc3N1,1.240819510209808
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cn2,0.8394014025963648
Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCC3,0.04492806461142461
CCCN(CCC)CCc1cccc2NC(=O)Cc12,-1.2011406444386392
CCOC(=O)c1ccc(COCC2CCN(CC2)c3ccc(C)nn3)cc1,0.4045317860151344
Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O,-0.1641438664372438
CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,1.2240937557259146
OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3ccccc13,0.6721438577574299
CC(C)OC(=O)N1CC2COCC(C1)C2Oc3ncnc(Oc4cccnc4C)c3C,0.7557726301768973
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccc(F)cc4)c1,0.8394014025963648
CN1C[C@H](c2ccccc2)c3cccc(N)c3C1,-0.07215221677582981
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@H](O)CO5,-0.04706358504998939
Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@H](CC(=O)O)COc4c3)c2,0.08674245082115814
OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1,-0.33976428851812523
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4,-1.6945504017134967
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,-0.5321104650829002
NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14,-1.176052012712799
CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3,0.5132491901604419
OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-2.2381374224400346
OC(=O)c1ccc2[nH]c(nc2c1)C(F)(F)F,-2.739910056956839
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,-1.5691072430842956
CCN1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,0.4045317860151344
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F,-2.1712344045044607
Cn1cncc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,1.1906422467581277
Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl,-0.28122414782449806
CC(C)Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.6721438577574299
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4,-0.4986589561151132
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,0.46307192670876146
OC(=O)COc1ccc(cc1c2ccc(Cl)cc2)C(F)(F)F,-1.084060363051385
COc1ccc2SCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,-0.34812716576007197
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)C#N)CC3)nc2N1,-1.6443731382618163
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6,0.5132491901604419
COc1cc(OC)c(cc1NC(=O)COC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23,-0.10560372574361679
CC(C)NCC(O)COc1ccccc1CC=C,-1.0087944678738643
CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)cc3)CC(=O)O,0.5550635763701754
O=C1C=CN=C2C=CC=CN12,-1.6694617699876564
c1ccc2[nH]c(nc2c1)c3cscn3,0.12855683703089205
CC(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,-3.015885005941081
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=O)Nc13,0.23727424117619952
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,-0.39830442921175246
CN1CCOc2cc(COc3ccccc3)cnc12,0.9230301750158318
O[C@@H](CNCCSCCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,0.28745150462788
CNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.4797976811926549
NC(=O)N1c2ccccc2CC(=O)c3ccccc13,-0.7662710278574089
COCCCc1cc(Nc2ccnc(NCc3onc(C)c3)n2)n[nH]1,-0.13069235746945684
OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc4ccccc4F)c2)nc1,0.6721438577574299
CC12CC3CC(C)(C1)CC(N)(C3)C2,-1.7865420513749106
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,0.6219665943057494
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2)c1Cl,0.5299749446443354
COc1cc2c(Nc3ccc(F)cc3F)c(cnc2cc1NCCN(C)C)C(=O)N,-0.4066673064536992
Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl,0.6554181032735363
COc1cc2ncnc(Nc3ccncc3)c2cc1OC,0.01983943288558456
CC1CC(N(C(=O)C)c2ccccc2)c3ccccc3N1S(=O)(=O)c4ccccc4,1.240819510209808
CC(C)C[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,0.504886312918495
O=S1NC(=NO1)Cc2ccc3ccccc3c2,-0.2895870250664448
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)c(F)c4,0.47143480395070797
Clc1cc(Cl)cc(CS(=O)(=O)NCC(N2CCCCCC2)c3ccccc3)c1,0.8644900343222048
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(Cl)c4,0.6219665943057494
Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1,1.7593178992105054
CN1C(=O)C=C(CCc2cccc(c2)c3ccccc3)N=C1N,1.3411740371131686
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N)c1,0.17873410048257252
CCc1nc2c(N)nc3ccccc3c2n1CC(C)C,0.29581438186982656
Cc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,1.0233847019191928
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)C(=O)NC1=O,-2.263226054165875
Cn1cnc2cc(OC(=O)c3ccccc3)cnc12,0.1703712232406256
COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-1.5941958748101357
Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.7244566416476751
COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.6554181032735363
CN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4cccc5cccnc45,0.08674245082115814
O=C(N1CCN(CC1)c2ncccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3,-0.055426462291936325
Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,-0.91680281821245
O=C(Nc1ccccn1)c2ccc3[nH]c(nc3c2)c4ccc(NC(=O)C56CC7CC(CC(C7)C5)C6)cc4,1.7091406357588255
CC(C)N(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,0.11183108254699856
O[C@H](CNC(=O)c1c[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.433165686774583
Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4,1.2575452646937015
OC(=O)c1cncc(c1)c2cnc3[nH]c(cc3c2n4ccc(n4)C(F)(F)F)C(=O)NC5CC5,-2.6562812845373713
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1.4415285640165296
C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3,0.9230301750158318
OC1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,0.23727424117619952
CC(NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7557726301768973
OCC(=O)N1CCC[C@@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,1.2659081419356482
CN1CC(C1)n2nccc2c3cc(Cl)ccc3Oc4cc(F)c(cc4F)S(=O)(=O)Nc5ncns5,-1.0004315906319174
Brc1ccc(cc1)C2NC(=O)c3ccccc3N2,0.4045317860151344
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F,0.47143480395070797
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CCOC4)nc23,-1.8868965782782716
CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.22268400713087103
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1,1.1070134743386602
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CC[C@H](C4)NC(=O)C)ncc2F,0.9230301750158318
CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1,0.6219665943057494
COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.2847694168581063
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.564289634875957
O[C@H](CNC(=O)c1c[nH]nc1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,0.9564816839836188
COc1cc(ccc1Cn2ncc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,-0.3314014112761785
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3ccccc3)cc1,0.5550635763701754
CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C4CCC4)nc1,-0.6241021147443143
CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2,1.1739164922742342
COc1cccc2c(ccnc12)c3c(C)n(CC(=O)O)c4ccc(C)cc34,-1.426938329971201
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cccnc13,-0.0888779712597233
COCCOc1cc(Nc2nccc(n2)N(C)c3cc(CO)ccc3C)cc(c1)N4CCOCC4,0.9230301750158318
O=C1N=C(NCc2ccccc2)SN1Cc3ccccc3,0.6805067349993764
Clc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1,-1.0087944678738643
Cc1cc(Cl)ccc1N2CCN(CC2)C(=O)COCc3ccncc3,0.8561271570802582
CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4,-0.23104688437281776
Oc1ccc(cc1)C2=Cc3cc(O)ccc3OC2=O,0.5885150853379624
COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-1.3265838030678403
CS(=O)(=O)c1ccc2nc(sc2c1)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,-0.5906506057765274
COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)c(OC)c1,0.7306839984510569
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,-2.129420018294727
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,0.8394014025963648
ONC(=O)C1COC(=N1)c2ccc(F)c(c2)C(F)(F)F,-0.5571990968087404
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2F)c3cnc(N)c(n3)C(=O)Nc4cccnc4,0.38780603153124094
Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.4066673064536992
Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,-1.176052012712799
COc1ccc(cc1OC)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.6659165009540481
CN([C@@H]1CCN(Cc2ccc(cn2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,-0.08051509401777637
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F,0.3627173998054005
C[C@H](NC1=NC(=O)C(C)(S1)C(F)(F)F)c2ccccc2F,0.7557726301768973
OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4,-0.33976428851812523
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CC5CC5C4)nc23,-0.4484816926634329
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccn3,-1.6109216292940292
Nc1ncc([nH]1)c2ccc(F)cc2,-0.6742793781959948
C[C@@H]1CC[C@H](CC1)Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2,0.12855683703089205
CNC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,-0.28122414782449806
CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.38994155196980573
Cc1cc(C)cc(c1)c2c(O)nc3cc(Cl)c(cc3c2OCCC4CCCCN4)C(=O)Nc5ccncn5,-0.4150301836956459
OC(=O)c1c(Sc2ccccc2)c3cc(Cl)ccc3n1Cc4ccc(Cl)cc4,0.6386923487896429
Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1,-1.937073841729952
NCC(O)(c1ccccc1)c2ccccc2,-1.084060363051385
CN(C(CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,0.9899331929514058
CCNc1nc(Nc2ccccc2)nc(n1)C#N,0.7641355074188438
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CCC(F)(F)CC4)nc23,-0.6491907464701546
NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1,-0.005249198840255857
C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccccc5,1.299359650903435
[O-][S+](CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)c4ccccc4,-2.263226054165875
CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2,0.195459854966466
NC(=N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(=O)O,-1.6861875244715498
Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C,1.4833429502262634
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,0.504886312918495
C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F,1.08192484261282
COc1ccc(cc1)S(=O)(=O)NC2=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3,0.253999995660093
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-2.756635811440732
Nc1ccccc1NC(=O)c2ccccn2,-1.0004315906319174
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4oc5ccccc5c4C3,0.6805067349993764
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O,-2.380306335553129
Nc1ccc(N=Nc2ccccc2)c(N)n1,0.8561271570802582
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,-0.15578098919529726
Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-1.334946680309787
OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccc4)C(=O)O)CC2)cc1Cl,-1.167689135470852
C(=C\c1nn[nH]n1)/c2ccccc2,-2.1712344045044607
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,1.1739164922742342
CC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-1.0255202223577577
CCOC(=O)c1c(nc2cc(C)ccn12)c3ccccc3,1.3411740371131686
CCOc1ccc2C=CC(=O)Oc2c1,0.0031136784016910723
Fc1cnc(NC(=O)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,0.9230301750158318
NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1,-2.3384919493433953
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C)C(=O)C(F)(F)F,-0.35649004300201875
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccc(Cl)cc4)[C@@H](O)[C@H]3O,0.253999995660093
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F,1.4248028095326362
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3,0.9230301750158318
C[C@H](NC(=O)c1c(C)nn(C2CCSCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.7579081506154621
OC(c1ccccc1)c2cccnc2,-0.39830442921175246
O=C(Nc1nccs1)c2ccccc2,0.195459854966466
CC1(O)CN(C1)S(=O)(=O)c2ccc3C(=CNC(=O)c3c2)C(=O)NC[C@@H](O)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,0.28745150462788
CC(C)NNC(=O)c1ccncc1,-1.5607443658423488
Nc1c(NC2CCCCC2)nc(nc1N3CCOCC3)C#N,0.5132491901604419
O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cnccc5c4)CN1C6CC6,0.9397559294997253
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4,-0.91680281821245
CN([C@@H]1CCN(Cc2ccc(nc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,-0.3314014112761785
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)c4ccc(O)cc4[S+](C)[O-])c5ccc(Cl)c(Cl)c5)C#N,1.0902877198547667
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(F)ccc3[nH]2,1.0902877198547667
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4cc(Cl)ccc4Cl)ccc1OCC(=O)O,-0.005249198840255857
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],-1.2178663989225327
Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1,0.2121856094503595
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccccc5F)ccc4C,0.46307192670876146
CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24,-1.3851239437614673
COc1ccc(NC(=O)c2oc(Nc3ccccc3F)nn2)cn1,0.8394014025963648
COc1ccc2cc(ccc2c1)C(C)C(=O)O,-1.6443731382618163
CCS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.9287109644880052
CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3,1.583697477129624
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.458254318500423
Clc1ccc(cc1)C(=O)CN2C3=NCCN3c4ccccc24,0.35435452256345396
Cn1cc(cc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,1.734229267484665
O[C@@H](CNCCSCCCNCCc1cccc(c1)C(F)(F)F)c2ccc(O)c3NC(=O)Sc23,-0.824811168551036
COC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.142600503745012
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,-0.1808696209211373
Cc1cc(C)nc(SCC(=O)N)n1,-1.6443731382618163
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1,-0.07215221677582981
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)C)C(=O)C(F)(F)F,-0.34812716576007197
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(=O)C)ncc2C#N,0.8394014025963648
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1,1.2575452646937015
CN(C)c1ccnc2sc(C(=O)N)c(N)c12,-0.4150301836956459
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(Cl)ccn34)N5CCN(CC5)C(=O)C,1.6756891267910383
CO[C@@H]1C[C@@H](N(Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1)C(=O)N,0.7474097529349504
COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4ccccc4)c(OC)c1,1.391351300564849
CN1c2ccccc2C(NCCCCCCC(=O)O)c3ccc(Cl)cc3S1(=O)=O,-0.7244566416476751
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=Cc13)C#N,0.9397559294997253
COc1cc(cc(OC)c1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,0.28745150462788
Nc1nc2ccc(OC(F)(F)F)cc2s1,0.9564816839836188
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C,-0.12232948022751028
C1NCC(CC=C1)c2ccc3ccccc3c2,-0.4652074471473264
CCN(CC)CCNC(=O)c1ccc(N)cc1,-2.6061040210856907
Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,0.08674245082115814
C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc2ccc(c(F)c2)C(F)(F)F)C3=Nc4ncccc4C(=O)N3c5ccc(Cl)cc5,0.5885150853379624
CC(C)N1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.6324649919862612
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,0.7724983846607908
Nc1ccc2ccccc2n1,-0.4150301836956459
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14,-0.06378933953388288
CCC(=O)N1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F,-0.8164482913090892
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(F)cc4,1.4248028095326362
Cn1cncc1c2c3C(=O)N(CC#CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,0.29581438186982656
CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccc5OCOc5c4,0.3961689087731875
OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3,-2.5057494941823304
NC1(CCC1)c2ccc(cc2)c3nc4ccccn4c3c5ccccc5,0.504886312918495
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3cccnc3,0.7641355074188438
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3C#N,-0.8164482913090892
Oc1oc(c2ccccc2)c(n1)c3ccccc3,1.0233847019191928
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCSc2ccccc2)c3sc(O)nc13,-0.2979499023083915
CNC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,0.4296204177409745
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,1.0651990881289266
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4,0.05329094185337117
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CO)c4ccc(Cl)cc4,0.1703712232406256
CCn1c(SCC(=O)Nc2c(cnn2c3ccccc3)C#N)nnc1c4cccs4,-0.08051509401777637
C[C@@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,-0.8331740457929828
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.14741811195335033
CC(C)OC(=O)C1=CN(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3C1=O)c5ccc(NC(=O)C(C)C)cc5,1.0902877198547667
CC12NC(Cc3ccccc13)c4ccccc24,-0.4150301836956459
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2cccc(c2)C(F)(F)F)c3sc(O)nc13,0.35435452256345396
CC1=CN([C@H]2CCCN(Cc3cccc(Oc4cccc(Br)c4)c3)C2)C(=O)NC1=O,1.240819510209808
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4C[C@H](O)CO4,0.7975870163866309
N[C@H]1CCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O,-0.256135516098658
COc1cc(OC)cc(c1)c2cc3cnc(N)nc3nc2N,-0.04706358504998939
CSc1ccc(OCc2ccccc2)c(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.4986589561151132
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,-0.038700707808042835
OC(=O)COc1ccc(cc1c2ccccc2)[N+](=O)[O-],-2.413757844520916
OC(=O)c1ccccc1NC(=O)Nc2ccccc2,-1.937073841729952
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4,-0.8331740457929828
CNC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-2.288314685891715
CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccccc4F,0.47143480395070797
COc1ccc2[nH]c(cc2c1)C(=O)N3CCN(C)CC3,-0.4819332016312197
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,-1.937073841729952
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,-2.263226054165875
O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2,0.4212575404990279
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCN(Cc3ccccc3)C2,-0.06378933953388288
Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2,0.07001669633726465
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c3ccccc3,0.10346820530505163
COc1ccc(cc1)c2ccnc(N)n2,-0.09724084850166986
CC(C)Oc1cc(OCCc2cccnc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-1.1593262582289054
C1CN2CCC1C(C2)c3oc(nn3)c4oc(cc4)c5cccnc5,-0.8331740457929828
O=C1NCCc2[nH]c(cc12)c3ccncc3,-0.5906506057765274
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(F)cc3,-0.3648529202439655
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)N)C(F)(F)F,0.4797976811926549
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,-0.013612076082202416
CN(c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc4ncccc4c3)c2)S(=O)(=O)C,0.504886312918495
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3)cn2,1.0066589474352992
Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@H]5CCCCN5)c(Cl)c1,0.06165381909531809
NC(=N)Nc1oc2ccccc2n1,-0.23940976161476452
CC(C)C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.0589717313255445
Nc1ccc2c3ccccc3C(=O)c2c1,0.5885150853379624
COc1cccc(n1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.9815703157094592
Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br,-0.11396660298556334
CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47,0.7474097529349504
COc1ccc(cn1)c2ccc3nc(N)sc3c2,0.8394014025963648
C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3,1.0902877198547667
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(CC#Cc4ccccc4)C3=O,-0.34812716576007197
Cn1cncc1c2c3C(=O)N(C4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,1.1153763515806068
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc3ccccc3)c1,1.1070134743386602
CCC(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.43175593817953944
OC(=O)COc1ccc(cc1c2cc(ccc2F)C#N)C(F)(F)F,-1.970525350697739
Clc1ccc(NC(=O)N2CCN(C[C@H]3CN(CCO3)C4CC4)CC2)cc1Cl,0.9397559294997253
CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl,-0.791359659583249
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(ccc34)C(F)(F)F,-0.34812716576007197
COc1ccc(cc1)C2=CC(=O)c3ccccc3N2,0.4296204177409745
COc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,0.8143127708705243
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3,0.253999995660093
O[C@@H](CNCCc1ccc(CNCCc2c(Cl)cccc2Cl)cc1)c3ccc(O)c4NC(=O)Sc34,0.08674245082115814
CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NCC#N,0.8728529115641517
CCn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,1.299359650903435
Cc1nc2c(cnn2c(O)c1Cc3ccccc3)C#N,-1.2680436623742128
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)C#N,1.4248028095326362
CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,-1.117511872019172
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN(C)C)n2,-0.7328195188896218
C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-1.4185754527292542
O=C1Nc2cc(ccc2C1c3ncnc4cc(OCCCN5CCOCC5)ccc34)C#N,0.6637809805154833
CCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,1.3411740371131686
COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC,1.2575452646937015
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2,-0.4066673064536992
CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,0.07001669633726465
COc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34,-0.8666255547607697
OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,-0.7746339050993556
CCOc1ccccc1N2CCN(Cc3c[nH]nc3c4ccc(F)cc4)CC2,0.9899331929514058
COc1ccc(cc1)c2cc(O)c3cc(Cl)ccc3n2,0.4212575404990279
Clc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C3CC3,0.4379832949829214
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)nc(N(C)C)c1CC(=O)O,-0.6157392375023676
CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,0.1703712232406256
C1Oc2ccccc2C3=NN(CC13)c4ccccc4,1.7425921447266124
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,0.8561271570802582
C[C@@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3,0.7892241391446843
C(CN1CCCC1)Oc2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.38780603153124094
OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4,-0.8415369230349296
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,-2.2130487907141942
CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c3ccc(C)cc3,-0.5655619740506872
Nc1cc(nc2c(cnn12)C#N)c3cccs3,0.08674245082115814
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCOCC6,0.8310385253544178
COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,0.0031136784016910723
CC(C)Oc1cc(OCCN2CCOCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,1.240819510209808
O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c3ccc(O)c(NC=O)c3,-1.8199935603426975
C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-2.087605632084993
CC(C)Oc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,0.7557726301768973
CC(C)c1onc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3,0.9230301750158318
CN1CCOc2nc(ccc12)C#Cc3ccccc3,1.3411740371131686
CC1=C2C(=CC(=O)N1Cc3ccccn3)NN(C2=O)c4ccccc4Cl,-1.6694617699876564
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2,-0.5321104650829002
Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3,1.0066589474352992
O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34,-0.5153847105990067
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3cccc(c3)C(F)(F)F,-0.24777263885671125
CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2,1.684052004032985
Fc1ccc(cc1Cl)C2CNCC=CC2,-0.7244566416476751
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)C(F)(F)F)C1)C(C)(C)C,0.5467006991282288
Cc1cccc(C(=O)N)c1NC(=O)c2ccccc2,-0.9251656954543968
Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4cccs4,1.617148986097411
CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1,0.6721438577574299
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2c(F)cccc12)c3ccccc3)c4ccccc4,0.538337821886282
CC(C)Cn1cnc2c(N)nc3ccccc3c12,0.27072575014398653
Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23,0.538337821886282
O=S(=O)(N1CCOCC1)c2cccc(c2)c3cn4cccnc4n3,-0.7495452733735153
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,0.17873410048257252
CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5C[C@H](O)CO5,-0.35649004300201875
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,-0.06378933953388288
CN(C)CCCn1c2CCCCCCc2c3ccccc13,0.6386923487896429
Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4CN5CCOCC5,-0.1641438664372438
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C4(CCN(C)CC4)C(=O)N,-0.030337830566095902
Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)O)c(Cl)c1Cl,-0.38157867472785895
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(CC)noc13,1.4415285640165296
N(c1ccccc1)c2cc(Nc3ccccc3)[nH]n2,1.3411740371131686
Cc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,-0.13069235746945684
N#Cc1cccc(c1)c2onc(n2)c3ccccn3,0.0031136784016910723
CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC)n2,0.2790886273859331
CC(=O)Nc1ccc2ccn(c3cc(NCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,0.03656518736947805
Nc1ncnc2sc(nc12)c3c(ncn3C[C@H]4CCCO4)c5ccccc5,0.379443154289294
CCN(C1CCN(CCC(c2ccc(NC(=O)C)cc2)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.17873410048257252
COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3,-0.12232948022751028
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,-2.739910056956839
NCCc1ccc(O)c2nc(O)sc12,-1.5607443658423488
CCOC(=O)C1=Cc2ccc(O)cc2OC1=O,-0.8331740457929828
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCO)CC5,0.8394014025963648
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)N)n4ccc(n4)C(F)(F)F,-0.3230385340342318
Nc1nc(cs1)c2ccc(Cl)cc2,0.9313930522577787
CN(C)C(=O)N[C@@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-1.652736015503763
COc1cccc(Oc2cncnc2O)c1,-1.3433095575517338
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3,-0.7829967823413023
COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,-0.013612076082202416
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1,1.4080770550487427
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4,0.8394014025963648
O.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,1.0066589474352992
COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)c1,1.2659081419356482
NC(=O)c1cccc(OC2CCN(CC3CC3)CC2)c1,-1.426938329971201
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(F)ccc12)c3ccccc3)c4ccccc4,1.1906422467581277
Cc1ccc2c(c1)c(Sc3ccccc3)c(CC(=O)O)n2C,-0.38157867472785895
CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N,-0.30631277955033825
CS(=O)(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2,-1.2680436623742128
O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3,0.5885150853379624
CCc1c(C)nc(SCC(=O)Nc2nc(cs2)c3ccc(OC)cc3)nc1O,1.3244482826292752
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,-0.4066673064536992
CC(=O)Nc1ccc(O)cc1,-1.6276473837779226
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,0.5885150853379624
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,0.9146672977738852
O=S(=O)(Nc1cccc2[nH]ncc12)c3cccs3,-0.4150301836956459
Clc1ccccc1CNC(=O)c2ccccc2Oc3ccccc3,1.1571907377903405
Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2cc1C,0.504886312918495
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(cc2)[N+](=O)[O-],-1.4185754527292542
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccncc5,-1.2513179078903196
O[C@H](CNC(=O)C1=CNC(=O)c2c(F)cccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.7975870163866309
CCCc1nc2c(N)nc3ccccc3c2s1,1.583697477129624
COc1ccccc1Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2,0.9815703157094592
O=C1CCOc2nc(ccc12)C#CC3CCCC3,0.6721438577574299
C[C@@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.9230301750158318
CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3)cc1,0.5801522080960159
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4CC(=O)N,0.3710802770473474
Oc1ccc(cc1)c2ccc(cc2)C3(O)CN4CCC3CC4,-1.0422459768416512
Fc1cc(Cl)ccc1N2CCN(CC2)C(=O)COCc3ccncc3,0.29581438186982656
C1CN2CCC1C(C2)c3ccc(cc3)c4ccccc4,-0.3648529202439655
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0.5885150853379624
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCCCC4,0.27072575014398653
O[C@@H](CNCCCSCCNCCc1ccccc1Cl)c2ccc(O)c3NC(=O)Sc23,-1.0087944678738643
CC(C)C(NC(=O)CN1C(=O)c2nc(O)nc(O)c2C=C1c3ccccc3)C(=O)C(F)(F)F,-0.26449839334060476
O=C(N1CCNCC1)c2cc3ccccc3[nH]2,-1.334946680309787
Clc1cccc(Cl)c1\C(=C\n2cncn2)\OC3CCCCCC3,1.5920603543715706
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,1.5000687047101569
Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc3ccccc3,1.0150218246772462
Clc1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.9982960701933526
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccccc4,0.4045317860151344
CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c3ccc(O)c4NC(=O)Sc34,0.17873410048257252
COc1ccc(cc1)c2nc(N)s[n+]2c3ccccc3,-0.005249198840255857
CC1CCCCC1NC(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,-0.21432112988892427
CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl,-1.4687527161809348
CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,-2.0792427548430465
Fc1ccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)cc1,1.0568362108869798
COC(=O)CCn1cc(c2cc(NC3CC3)n4ncc(C#N)c4n2)c5cc(NC(=O)C)ccc15,0.4379832949829214
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,-2.5308381259081703
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,-1.9119852100041117
CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-1.0673346085674915
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,-1.8116306831007511
Cc1nc2ncnn2c(O)c1CCOC(=O)c3c(F)cccc3F,-1.7029132789554433
C1CNCC(C1)c2nc3ccccc3s2,-1.0004315906319174
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,-0.6659165009540481
COc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.7808612619027373
CC(=O)Nc1ccccc1C,-1.0004315906319174
Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC3CC3,0.2790886273859331
Fc1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1,-1.5941958748101357
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,0.7724983846607908
COC1(CCOCC1)c2cc(F)cc(OCc3ccc4N(C)C(=O)C=Cc4c3)c2,1.1070134743386602
CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C,-1.652736015503763
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3,-1.426938329971201
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cc[n+]([O-])cc3)C(=O)C(F)(F)F,-0.8917141864866099
CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC(Cc3ccccc3)CC2,1.0401104564030863
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC(=O)O)CC4)c2,-0.5822877285345807
CC(C)CNCc1ccc(cc1)c2ccccc2S(=O)(=O)N3CCCC3,-0.24777263885671125
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3,0.4212575404990279
Brc1ccc(s1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,1.1070134743386602
Cc1ncc(nc1c2ccc(cc2)[C@@H]3CC[C@H](CC3)C(=O)O)C(=O)N,-1.652736015503763
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3,-1.0087944678738643
CC(=O)Nc1cc2c(ccn2c3cc(NC4CC4)n5ncc(C#N)c5n3)cc1C,0.38780603153124094
CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3,1.0735619653708732
C[C@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N,0.8812157888060983
COc1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1,0.1703712232406256
COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2,-1.2178663989225327
Cc1cc(O)ccc1N2C(=O)c3ccc(O)cc3C2=O,-0.1641438664372438
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO,-0.13905523471140377
O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3cccnc3,-0.08051509401777637
Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O,-1.0673346085674915
COc1ccc(c(OC)c1)c2cncc(CNC3CCCC3)n2,-0.04706358504998939
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4nc(cc4C)C(F)(F)F,-2.572652512117904
CC1=CN([C@H]2CCCN(C2)[C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,-0.9000770637285566
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)O)c(Oc4ccc(Cl)c(Cl)c4)c3)C(=O)NC1=O,-2.564289634875957
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3cc(C)nc(C)c3)C(=O)C(F)(F)F,0.1536454687567321
Oc1ncnc2scc(c3ccccc3)c12,-0.10560372574361679
CCCc1c(O)c(ccc1OCCCOc2ccc3C(=O)C=C(Oc3c2CCC)C(=O)O)C(=O)C,0.6721438577574299
COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7390468756930038
C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5,0.1703712232406256
COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4,-0.9753429589060773
Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl,1.391351300564849
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)Cc3ccccc3,-1.1593262582289054
Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,0.17873410048257252
Cn1cc(cc1c2c3C(=O)N(CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,0.6721438577574299
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl,0.8895786660480448
CN[C@H]1CCN(C1)C(=O)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,-0.8164482913090892
C[C@H](NC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)n(nc1C(F)(F)F)c3ccccc3)C(C)(C)C,0.12855683703089205
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3,1.1739164922742342
C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c2cc(Br)ccc2Br,-0.055426462291936325
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F,-0.4150301836956459
NC(=O)c1cc(C(=O)N)n(n1)c2cccc(c2)c3cc(ccc3C(F)(F)F)C(F)(F)F,1.0066589474352992
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5,0.33762876807956044
COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC(C)C,1.3160854053873285
COc1cc(OC)c(cc1NC(=O)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.6897327935051583
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23,-0.18923249816308405
COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCOc45)ncnc3c1,0.6888696122413234
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.6324649919862612
Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2,1.3411740371131686
O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3,-0.35649004300201875
CCCSc1ncccc1C(=O)NC2CCCCC2,0.8728529115641517
Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ccnc(Cl)n4,0.7557726301768973
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,-1.4854784706648283
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl,0.7724983846607908
CCOC(=O)C1(CCN(C)CC1)c2ccccc2,-0.6659165009540481
O=C(COc1ccccc1)c2ccccc2,0.5634264536121224
Cc1ccsc1CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,-0.8749884320027165
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C,0.9481188067416723
COc1cc(OC)c2nc(C)c3CCN(c4ccc(O)cc4)c3c2c1,-0.5822877285345807
CNC(=O)c1ccc2C(=O)C=C(Nc2c1)c3cccnc3,-0.9920687133899707
Nc1ccccc1[N+](=O)[O-],-2.6395555300534776
CN1CC(c2ccccc2)c3cccc(N)c3C1,-0.09724084850166986
CNc1ccc(cc1)c2nc3ccc(O)cc3s2,1.0902877198547667
COc1cc2ncnc(Nc3ccccc3)c2cc1OC,0.7055953667252168
Cc1ccc2c(n1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-1.5440186113584553
NC(=N)N1CCc2ccccc2C1,-2.6813699162632116
CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,0.6637809805154833
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(N4CCOCC4)c(F)c3,1.1739164922742342
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(=O)N,1.0233847019191928
CN1SC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3,-0.7495452733735153
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4,-0.6659165009540481
CN(c1ccnc(Nc2cc(nc(n2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,1.4248028095326362
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,0.41289466325708096
Fc1ccc(NC(=S)N2CCC(CC2)C(=O)c3ccc(F)cc3)cc1,1.0066589474352992
C(Cc1ccccc1)NCc2ccccc2,-0.45684456990537964
Cc1ccc(c(C)c1)c2nnc(O)c3ccccc23,1.0150218246772462
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6COCC(C5)N6,0.6721438577574299
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,0.12019395978894512
Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23,-1.109148994777225
CC(O)(C(=O)c1ccccc1)c2ccccc2,0.605240839821856
OC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c4c(Cl)cccc4Cl,-1.334946680309787
CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3c[nH]c(C)n3)CC2)c4ccc(cc4)C(=O)N(C)CC,-0.07215221677582981
Cc1oc(cc1C(=O)Nc2cccc(c2)C(=O)O)c3ccccc3,-0.47357032438927316
COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccc3)c2,1.3077225281453817
CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,0.8728529115641517
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,-0.6659165009540481
CN(C)C[C@H](O)Cc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.005249198840255857
Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(CC4CC4)C3)CC2)cc1Cl,0.28745150462788
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCN(C)CCO)C(=O)N,0.8394014025963648
CC(CN1c2ccccc2Sc3ccccc13)N(C)C,0.3961689087731875
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCS(=O)(=O)C5)cc3,-0.4652074471473264
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCN2CCOCC2)C(F)(F)F,-0.04706358504998939
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(OC)cccn34)N5CCN(CC5)C(=O)C,1.0902877198547667
OCc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.7474097529349504
COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,1.5084315819521035
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)C4=CNC(=O)c5ccccc45)cc1Cl,1.0986505970967133
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4[nH]cnc4C,0.5634264536121224
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC,0.17873410048257252
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4occc4,0.23727424117619952
O[C@@H](CNCCc1cccc(CNCCc2c(Cl)cccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,0.7975870163866309
Nc1nccc(\C=C\c2ccc(Cl)cc2)n1,1.0902877198547667
C[C@H](CO)N1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O,1.08192484261282
CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-2.2715889314078215
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F,-0.09724084850166986
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1OC,0.6303294715476964
CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12,-2.4221207217628624
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5,-0.7495452733735153
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,-1.1007861175352784
CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc4cnc(nc14)C#N,-1.2095035216805858
CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,-0.983705836148024
Nc1n[nH]c2nnc(c3ccccc3)c(c4ccccc4)c12,0.33762876807956044
CNC(=O)[C@H]1CCCN1Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC,1.2157308784839678
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)S(=O)(=O)C,-2.12105714105278
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3,0.05329094185337117
CS(=O)(=O)Cc1cc(nc(n1)c2ccccc2)N3CCOCC3,-0.21432112988892427
FC(F)(F)Oc1ccccc1S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,1.583697477129624
CCCC1=CC(=O)NC(=S)N1,-1.2513179078903196
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)N5CCCC5)N6CCN(CC6)C(=O)C,1.0902877198547667
NCC[C@@H](Oc1ccc(Cl)cc1C#N)c2ccccc2,-1.075697485809438
COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-0.6157392375023676
CC1N=C(N)N=C(N)N1c2ccc(Cl)cc2,-2.5057494941823304
Nc1nonc1\C(=N\O)\Nc2ccc(F)c(Cl)c2,0.4212575404990279
CCN1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,0.46307192670876146
C1Oc2ccc(Oc3cc(Oc4ccc(cc4)n5ccnc5)ncn3)cc2O1,0.8143127708705243
Cc1cc(CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O)c(C)cn1,-0.6408278692282079
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C,0.504886312918495
[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4,-1.8701708237943782
CC(C)N(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,1.4248028095326362
CCCN[C@H]1CCc2nc(N)sc2C1,0.7975870163866309
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3S(=O)(=O)C)cn2,0.1703712232406256
CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.47143480395070797
Cc1cccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)c1,0.538337821886282
Oc1cc(nc2ccnn12)c3ccccc3,-0.7495452733735153
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCCC4,0.9230301750158318
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,-1.334946680309787
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccnc4)c1,-0.50702183335706
O=C(NC1CCCC1)C(N(Cc2occc2)C(=O)c3ccc([nH]3)c4ccccc4)c5ccncc5,1.8094951626621862
OB(O)c1ccccc1C=O,-1.142600503745012
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3,-2.91553047903772
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc2ccc(OC)cc2,-1.5022042251487218
CN1CCC(CC1)Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23,0.8477642798383113
NS(=O)(=O)c1cccc2c3nc(O)c(O)nc3cc(c12)[N+](=O)[O-],-1.5356557341165087
Cn1cc(cn1)c2cccc(C[C@H](NC(=O)c3cc(nn3C)C(C)(C)C)C(=O)NCC#N)c2,0.33762876807956044
CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc3NC(=O)Sc13,1.7593178992105054
CCN1CCOc2cc(COc3ccccc3)cnc12,1.2575452646937015
Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1,1.1571907377903405
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nc5ccccc5[nH]4,0.8728529115641517
CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1,-0.1641438664372438
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cn(C)cn4,0.28745150462788
COc1c(Nc2ccc(nc2C)S(=O)(=O)C)ncnc1OC3CCN(CC3)C(=O)OC(C)C,0.1703712232406256
O=C(Nc1nccs1)c2cccnc2,0.04492806461142461
Oc1ccc(Cl)cc1C(=O)Nc2ccccc2,0.5885150853379624
CC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.652736015503763
COc1cc(N2CCN(C)CC2)c3nc(cc(N(C)C)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,0.9230301750158318
OC(=O)[C@H](Cc1cccc(OCCCNc2ccccn2)c1)NC(=O)c3c(Cl)cccc3Cl,-1.7029132789554433
Oc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3,-1.167689135470852
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCCN4CCN(C)CC4)C(=O)N,-0.8331740457929828
OC(=O)c1c(C#N)c2ccccc2n1Cc3ccc(Cl)c(Cl)c3,-0.7829967823413023
Cc1onc(CO)c1C(=O)Nc2nccs2,-0.5571990968087404
Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4C(F)(F)F,0.9230301750158318
COc1cccc(c1)c2c[nH]c(n2)c3ccccc3,1.3411740371131686
O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-0.9502543271802371
CC1(CC1)c2c(cnn2c3ccc(cc3)C(=O)O)C(=O)NC4C5CC6CC(CC4C6)C5,-0.9084399409705033
Nc1ccc2cn[nH]c2c1,-1.4018496982453608
C[C@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.8143127708705243
CC(Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C,1.1739164922742342
FC(F)c1nc2ccccc2[nH]1,-0.14741811195335033
FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl,1.1237392288225536
CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,-0.5739248512926339
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,-0.1641438664372438
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,1.2575452646937015
CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,-0.7328195188896218
Fc1ccc(CN2CCN(CC2)C3=Nn4c(CC3)nnc4C(F)(F)F)cc1,0.504886312918495
c1ccc(nc1)c2nc3ccccc3[nH]2,0.253999995660093
CN([C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.08051509401777637
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C)c4)c3)C2)C(=O)NC1=O,-2.522475248666223
O=C1NC(=NC(=C1C#N)c2ccccc2)SCCc3ccccc3,-0.4066673064536992
CCOc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,1.1739164922742342
Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1,0.253999995660093
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cscn4)c1,-0.5321104650829002
CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,0.7223211212091103
COc1ccc2nc(C)cc(c2c1)n3cc(CN4CCN(CC4)C(=O)C)nn3,-0.7495452733735153
COC[C@H](N1CCN(C[C@@H]1C)C2(C)CCN(CC2)C(=O)c3c(C)ncnc3C)c4ccc(cc4)C(F)(F)F,0.4212575404990279
COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,0.5885150853379624
CC1=CN(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)C(=O)NC1=O,0.7055953667252168
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.24777263885671125
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nn2,0.504886312918495
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5C[C@@H]6[C@@H](N)[C@@H]6C5)c2c1Cl,0.08674245082115814
COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1,-0.28122414782449806
Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1,0.7557726301768973
OC(=O)[C@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.253999995660093
CCN(C1CCN(CC[C@@H](c2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.26449839334060476
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(C)cnc13,1.1321021060645002
CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,-0.030337830566095902
Cc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C,1.3411740371131686
COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,-0.7411823961315686
OCCc1cccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1,1.3662626688390092
Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14,1.1237392288225536
Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,-0.983705836148024
COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2,1.1153763515806068
Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1,-0.5655619740506872
C=CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.6721438577574299
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cccc4ncccc34)c2C(=O)N5CC[C@@H](O)C5,-0.1808696209211373
COc1cnc(nc1N(C)c2ccccc2)c3ccccn3,0.49652343567654844
CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.5550635763701754
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,-0.45684456990537964
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,0.01147655564363763
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5,-0.2728612705825513
COc1cnc(nc1Oc2ccc(F)cc2F)c3ccccn3,0.7557726301768973
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)NCc3ccccc3,0.7975870163866309
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C#N)n2,1.1906422467581277
Nc1cc(nc2c(cnn12)C#N)c3ccc(F)cc3,0.02820231012753112
CCCSc1nc(Oc2ccc(CC(=O)O)cc2)ccc1C(=O)NC3CCCCC3,-0.33976428851812523
Clc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.35435452256345396
CC(C)Oc1cc(OCCN2CCN(CC2)C(=O)C)cc3ncnc(Nc4c(F)ccc5OCOc45)c13,0.7223211212091103
O=C1NN=C(Cc2ccccc2)c3ccccc13,0.504886312918495
Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1,1.199005124000074
CC(C)C(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2,1.1739164922742342
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCCC4,0.9063044205319383
Oc1ccc(CCNCCS(=O)(=O)CCCOCCNc2ccccc2)c3sc(O)nc13,-0.1808696209211373
Oc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(F)c1,-0.08051509401777637
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1,-0.8331740457929828
CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2,-0.5404733423248469
COc1nc(Cl)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,-0.38157867472785895
Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1,1.3411740371131686
CC(C)(Cc1cccc(CC(=O)NCc2cccc(c2)c3ccc(O)cc3)c1)NC[C@H](O)c4ccc(O)c(NS(=O)(=O)C)c4,-0.23940976161476452
CC(C)(C)c1ccc(cc1)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br,1.7593178992105054
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23,0.8979415432899918
Clc1ccc(cc1)C2CCN(CC2)C(=O)COCc3ccncc3,0.4547090494668149
COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3cc(NC(=O)CCC(=O)OC)ccc23,0.3961689087731875
NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1,0.6470552260315898
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)S(=O)(=O)C)c3C1=O,0.8226756481124713
COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)C)c(OC)c1,0.5132491901604419
Oc1cccc2nc(cc(O)c12)c3ccccc3,0.9815703157094592
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ncc(F)cn3,-0.23104688437281776
OC(=O)c1cc(nc2ccccc12)c3ccccc3,-2.4221207217628624
CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12,1.7007777585168788
OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,-1.9872511051816326
C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,0.5299749446443354
NC(=O)c1c(N)sc2CCCCc12,-0.2979499023083915
OC(=O)c1cn(Cc2ccccc2)c3ccccc13,-0.8415369230349296
Cc1cc(NCc2ccccc2)nc3ccccc13,1.2491823874517547
CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CC4,0.9230301750158318
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C,0.8895786660480448
Nc1ncccc1NCc2cccc(c2)c3cccnc3,0.6721438577574299
c1ccc(cc1)c2cn3ccccc3n2,0.5885150853379624
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,0.5885150853379624
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CC4CCCO4)n2,0.5216120674023884
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C,-0.33976428851812523
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,-0.021974953324149345
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@H](O)C3)c2c1,-1.084060363051385
CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,0.5634264536121224
OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.5153847105990067
CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3,0.5885150853379624
CC(=O)c1ccc2NC(=CC(=O)c2c1)c3cccnc3,-0.6575536237121014
Cc1ccc2NC(=O)OC3(CCN(CCc4nc(oc4C)c5ccccc5)CC3)c2c1,1.6756891267910383
[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F,0.8394014025963648
CC(C)N1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,1.4833429502262634
Fc1cc(c(F)cc1Oc2ccc(Cl)cc2c3ccnn3C4CNC4)S(=O)(=O)Nc5ncns5,-1.0004315906319174
CN(C)CCOC(c1ccccc1)c2ccccc2C,-0.6073763602604209
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1,1.0233847019191928
Cc1ccc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(C)n1,0.228911363934253
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccccc4)CC3,0.2623628729020396
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)c(Cl)c3)CC1,0.7975870163866309
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C,-0.21432112988892427
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccc(F)cc3)C(C)(C)C,0.12855683703089205
O[C@@H](CNCCc1cccc(CNCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34,-0.2895870250664448
O=C1NC(=O)C(Cc2ccc3ccccc3c2)S1,0.17873410048257252
Oc1ccc(cc1)c2nc3ccc(O)cc3s2,1.2157308784839678
CN1CCN(CC1)c2ccc(Nc3ncc(F)c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)n3)cc2C,0.5885150853379624
COc1cc(c(OC)nn1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,0.46307192670876146
COc1cc(F)ccc1c2cncc(c2)C3CCCN3,-0.91680281821245
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,0.5885150853379624
Cc1nc(CS(=O)(=O)c2ccccc2)cc(n1)N3CCOCC3,-0.9418914499382902
OCC[C@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,-1.3182209258258935
Cc1ccc2c(N)c(C#N)sc2n1,0.02820231012753112
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3NC(=O)Sc13,-0.38994155196980573
Cc1cc(Nc2ccccc2)n(CCC#N)n1,0.08674245082115814
Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24,0.1703712232406256
[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccncc3)N4C(=O)CCC4=O)cc2,1.4080770550487427
CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2,0.23727424117619952
CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-0.5488362195667936
COc1ccccc1CCNCc2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2,-1.167689135470852
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NS(=O)(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.2979499023083915
CCCCNc1ccc(cc1)C(=O)OCCN(C)C,-0.07215221677582981
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C)c2ccccc2,-0.91680281821245
Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,-0.26449839334060476
NC(=O)NC(=O)C(Nc1ccc2CCCc2c1)c3ccccc3,0.9230301750158318
Cc1nc2ccccn2c1c3ccnc(Nc4cccc(Cl)c4)n3,0.4212575404990279
[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2,0.09510532806310507
O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3,1.4749800729843165
O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCN(Cc5ccc6OCOc6c5)CC4,0.253999995660093
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(F)c4)c3)C(=O)NC1=O,-0.4986589561151132
Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O,-0.2979499023083915
CN1CCOc2cc(OC(=O)c3ccccc3)cnc12,0.9230301750158318
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccccn3)C(=O)C(F)(F)F,-0.23940976161476452
CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,-1.4102125754873076
Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,0.5801522080960159
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3c(F)cncc3F)cn2,1.2575452646937015
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,-2.6395555300534776
Cc1cccc(Br)c1C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O,-1.9454367189718986
CNC(=O)Nc1nc2ccc(cn2n1)c3cncc(c3)S(=O)(=O)NC(C)(C)C,-0.5153847105990067
[O-][N+](=O)c1ccc2[nH]ncc2c1,0.0031136784016910723
Clc1ccc(cc1)C(=O)Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4,-0.23104688437281776
CN(C1CCN(Cc2nc3cc(F)ccc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,0.5467006991282288
CCCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,-0.3732157974859122
Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.06378933953388288
C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2,0.9230301750158318
O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2,0.195459854966466
O=C(Nc1ccccc1)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N,0.38780603153124094
Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,1.784406530936346
Cc1cccc(c1)N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]3CN4CCC3CC4,0.03656518736947805
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,0.05329094185337117
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,-0.45684456990537964
CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5,1.1739164922742342
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC,1.0902877198547667
CC(=O)Nc1ccc2[nH]cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.379443154289294
CC(C)(C)c1cc(O)n2nc(N)nc2n1,-2.003976859665526
OC(c1ccccc1)c2ccc3C(=O)C=C(Nc3c2)c4cccnc4,0.06165381909531809
CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2,0.01983943288558456
COc1ccc(cc1CNCCO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,-0.7411823961315686
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-1.460389838938988
COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1,0.605240839821856
CC(=O)c1ncccc1NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O,0.6805067349993764
CN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,-0.1808696209211373
Clc1ccc2OCOc2c1Nc3ccnc(Nc4ccccc4)n3,1.4248028095326362
Fc1ccc(CNc2ncc(Br)c(Nc3cc([nH]n3)C4CC4)n2)cc1,1.7425921447266124
Cc1c(sc2ncnc(O)c12)C(=O)Nc3ccccc3,-0.055426462291936325
CN(C(=O)N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)S(=O)(=O)c4ccc(C)cc4,1.9182125668074939
COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7139582439671633
CCCNC(=O)c1nnc2c(cccc2c1N)c3cnccc3OC,0.5299749446443354
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccnc(C)c4)cc1,1.140464983306447
Clc1cccc(Nc2ncnc3ccccc23)c1,1.4248028095326362
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5CCOCc5s4,-0.6491907464701546
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4OC)cc1,0.7892241391446843
Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,-0.8666255547607697
CCS(=O)(=O)c1cccc(c1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-2.388669212795076
OCCNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.11396660298556334
Cc1ccc(cc1)c2csc3ncnc(O)c23,0.32926589083761354
O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23,-0.1641438664372438
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,-0.35649004300201875
OC(=O)c1ccccc1Cn2nnc(n2)c3cccc(OCc4ccc5ccccc5n4)c3,-0.08051509401777637
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3,-0.8331740457929828
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccc(cn34)N(C)C)N5CCN(CC5)C(=O)C,1.5920603543715706
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,0.4212575404990279
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccnc5)ccc4C,-0.5822877285345807
Clc1cccc(c1Cl)n2nnnc2NCc3ccccc3Oc4ccccn4,1.1906422467581277
Oc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2,0.8394014025963648
COc1ccccc1Cn2c(C)nc3ccccc23,1.0651990881289266
CN([C@H](CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,1.0233847019191928
Oc1ccccc1CCC(=O)Nc2ccccc2,0.4296204177409745
Oc1ncnc2onc(c3ccc(F)cc3)c12,-0.18923249816308405
Cc1onc(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N,0.14528259151478554
CC(C)N1CCC[C@H](CN2C(=O)c3cc(ccc3N=C2C(C)C)c4ccc(F)cc4)C1,1.1739164922742342
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2,-0.24777263885671125
Fc1ccc(cc1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,0.6721438577574299
C[C@H](NC(=O)c1c(C)nn(C2CCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.5237475878409534
COc1ccc(cn1)[C@@]2(O)CC[C@H](CC2)N3CC[C@H](C3)NC(=O)CNC(=O)c4cccc(c4)C(F)(F)F,-0.39830442921175246
Nc1ncnc(Nc2ccccc2)n1,-0.6659165009540481
CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,1.0066589474352992
OC(C(=O)c1ccccc1)c2ccccc2,-0.055426462291936325
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34,0.1703712232406256
C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3ccc(C)cc3,-0.4986589561151132
CC1(CC(=O)NC(=N1)N)c2ccc(Cl)c(Cl)c2,-0.50702183335706
OC(=O)COc1ccc(cc1c2cccc(c2)C#N)C(F)(F)F,-1.7949049286168577
OC(=O)[C@H](Cc1ccc(CCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-1.4102125754873076
C[C@@](N)(Cc1ccccc1)c2ccccc2,-0.4150301836956459
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cc(nn3)C#N,-1.167689135470852
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)C#N,1.2575452646937015
C1CN=C(N1)c2ccc3ccccc3n2,-1.334946680309787
CCCc1c(O)c(ccc1OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)C(=O)C,0.6303294715476964
CC(C)[C@@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=O)[C@H]3Cc4ccc(O)cc4CN3,0.16200834599867903
OC[C@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.9230301750158318
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,-0.4986589561151132
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)C4CCC4,0.8394014025963648
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(C)CC4,0.4379832949829214
OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4,0.7892241391446843
Cc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,0.28745150462788
CN(c1ccc(c(Cl)c1)c2cc(F)ccc2OCC(=O)O)S(=O)(=O)C,-2.8151759521343593
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4,1.5920603543715706
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,-2.1795972817464073
COc1cc2ncn(c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)O)c2cc1OC,-1.1342376265030654
CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.6589633723071446
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O,0.4212575404990279
C[C@@H](N)COc1c(C)cccc1C,-1.334946680309787
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC[C@@H](O)C4,0.4547090494668149
Cc1cc(C(=O)CN2C=C(C=CC2=O)C(F)(F)F)c(C)n1Cc3ccccc3,1.0568362108869798
c1ccc(cc1)c2ccc3ccccc3n2,1.5084315819521035
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cn4,0.7892241391446843
NCc1nc2ccccc2[nH]1,-1.5022042251487218
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1,1.2240937557259146
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,0.09510532806310507
COc1ccccc1CNCc2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2,-1.7112761561973902
COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1,1.3244482826292752
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccnc3,-1.2513179078903196
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl,-0.1641438664372438
CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.24777263885671125
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4)c1,0.7306839984510569
C[C@@H](NC1=CC(=O)NCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.6888696122413234
COC(=O)CCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.4379832949829214
OC(=O)CNCCNc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,-0.21432112988892427
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(CO)ccn34)N5CCN(CC5)C(=O)C,0.7557726301768973
COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4,0.9564816839836188
Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCOCC5,1.5084315819521035
Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4,0.01983943288558456
OC(=O)COc1ccc(Cl)cc1CN2CCC(CC2)S(=O)(=O)c3ccccc3,-1.4353012072131477
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,0.6136037170638028
CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,0.5634264536121224
COc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.38157867472785895
C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N,0.7557726301768973
COc1cc2ncnc(NCc3ccccc3)c2cc1OC,0.9146672977738852
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24,-2.279951808649768
CCCNC(=O)c1nnc2c(cccc2c1N)c3ncccn3,-0.28122414782449806
CCOc1ccc2nc(NC(=O)CC)sc2c1,1.0066589474352992
COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1,-0.4652074471473264
Oc1nc(nc2ccccc12)c3ccccc3,0.22054848669230603
Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5c4,1.3746255460809556
CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,0.41289466325708096
O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,0.07001669633726465
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5,0.5634264536121224
CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2,-1.109148994777225
CN1CCC(CC1)(C#N)c2cccc3ccccc23,0.44634617222486794
COc1ccccc1OCC(O)COC(=O)N,-1.5356557341165087
Oc1ccc(cc1)C2=CC(=O)c3ccccc3N2,0.12019395978894512
C[C@H](Nc1cncc(Nc2ncc(C)s2)n1)c3ncc(F)cn3,-0.23940976161476452
C1CC2(CCN1)OC(c3ccccc3)c4ccccc24,-1.2095035216805858
CC(C(=O)O)n1c(C)c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc13,1.140464983306447
O[C@H](CNC(=O)c1cnnc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.9063044205319383
COc1ccc(Oc2ncccc2C(=O)NCc3ccccc3Cl)cc1,1.1655536150322872
COc1nc(N)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,-2.321766194859502
C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3,-1.075697485809438
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C#N)n4ccc(n4)C(F)(F)F,0.35435452256345396
OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3,-0.20595825264697754
Cn1cc(nc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,1.4415285640165296
COc1ccc(OC(F)(F)F)cc1CN[C@H]2CCCN[C@H]2c3ccccc3,0.5885150853379624
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2,-1.3516724347936804
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2oc3ccccc3c2)c4sc(O)nc14,0.5550635763701754
OC1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,-0.256135516098658
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1,0.7557726301768973
Cc1cc2nc(NC(=N)N)nc(C)c2cc1C,-1.2513179078903196
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4cccc(c4)C#N)cc1Cl,-0.3230385340342318
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C(F)(F)F)C(=O)C(F)(F)F,-0.9920687133899707
Clc1ccccc1CNC(=O)c2cccnc2Oc3ccccc3,1.240819510209808
Nc1ncnc2OCCN(C(=O)c12)c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4,-2.254863176923928
CNCCC=C1c2ccccc2CCc3ccccc13,-0.5153847105990067
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1,0.4797976811926549
NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,0.33762876807956044
CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2,-1.8868965782782716
CC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N,-0.13069235746945684
FC(F)(F)c1nnc2ccc(nn12)N3CCN(Cc4ccc(cc4)C#N)CC3,0.5885150853379624
OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,1.2073680012420211
CN1C(=O)N(CC2CC2)c3nn(Cc4cn(C)c5ccc(Cl)cc45)c(c6cc(oc6C)S(=O)(=O)C)c3C1=O,1.9098496895655472
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3,-0.6659165009540481
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1,0.3627173998054005
O=C(Nc1ccccn1)c2ccccc2,0.0031136784016910723
Fc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,0.4212575404990279
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,-0.24777263885671125
COc1cc(nc2c(cc(F)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,1.3829884233229026
C[C@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,0.5550635763701754
CN(C)CCOc1ccc(cc1)c2oc3ncnc(NC[C@@H]4CCCO4)c3c2c5ccccc5,1.1739164922742342
COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,0.504886312918495
COc1ncccc1c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5,0.8895786660480448
F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,-1.2847694168581063
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34,0.24563711841814648
C(N(Cc1ccccc1)c2nn[nH]n2)c3ccccc3,-0.6910051326798882
CCN1CCC[C@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,-0.28122414782449806
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)c3ccccc3,-1.109148994777225
CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2,0.12855683703089205
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,-0.17250674367919056
CC1(COc2ccc3c(c2)ncn3c4ccc5cccc(N6CCC(N)CC6)c5n4)COC1,-0.17250674367919056
Cc1cc2NC(=O)C(=CC(=O)c2cc1C)O,-0.17250674367919056
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,0.22054848669230603
CC(C)Oc1cc(OCCc2ccsc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.38157867472785895
FC(F)(F)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.299359650903435
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,1.0066589474352992
NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)(F)F)c5cccc(F)c15,1.0066589474352992
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C,-1.3683981892775738
COc1cc2ncc(C(=O)N)c(Nc3ccccc3F)c2cc1OC,0.5132491901604419
NC(=O)C1=CN(Cc2ccc(F)c(F)c2)C(=O)C=C1,-0.6910051326798882
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,-2.6061040210856907
CN(C)C(=O)N1CCC(CC1)C(=O)NCc2cccs2,-0.91680281821245
C[C@H](N)COc1c(C)cccc1C,-1.334946680309787
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(Cl)cc4,0.10346820530505163
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,0.4212575404990279
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)Cc3ccccc3,-1.5607443658423488
COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O,-1.2847694168581063
CNc1ncc(s1)C(=O)c2ccccc2,0.1369197142728386
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3,0.6805067349993764
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3OC,-1.0004315906319174
CCN(C1CCN(CC[C@@H](c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.6826422554379415
CC1CN(CCN1)C(=O)c2cc3ccccc3[nH]2,-1.0506088540835978
Fc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,0.7557726301768973
O[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,-1.460389838938988
COc1cc2ncc(C(=O)N)c(Nc3ccccc3C)c2cc1OC,1.0066589474352992
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCOCC4,0.4045317860151344
COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O,1.4248028095326362
Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,1.0651990881289266
COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,-0.7997225368251958
COc1cccc2sc(NC(=O)c3ccccc3)nc12,1.4749800729843165
Clc1ccccc1CCNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O,-0.7579081506154621
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(Cl)c(n1)N3CCOCC3)c4ncc(F)cn4,0.345991645321507
N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34,0.29581438186982656
CN(C)CC(C)(C)COc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,0.0031136784016910723
CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O,-3.049336514908868
CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N,-1.2513179078903196
CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1,-1.1844148899547458
CN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,-0.15578098919529726
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccccc5)nc(SCCC(F)(F)F)nc23,1.5586088454037836
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1,0.4547090494668149
C[S+]([O-])c1ccc(\C=C/2\C(=C(CC(=O)O)c3cc(F)ccc23)C)cc1,-1.8450821920685376
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccns4,-0.038700707808042835
CCCCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3,-0.4233930609375927
Fc1cccc2[nH]c3CCN(Cc3c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.8394014025963648
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)noc5c4,0.3961689087731875
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3,1.6338747405813048
COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc(I)cc3)N2CCCF,0.08674245082115814
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N(C)C,0.5885150853379624
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2,0.379443154289294
COc1cc(F)ccc1c2cncc(CNCC3CC3)n2,-0.3314014112761785
Nc1cc(nc2c(cnn12)C#N)c3ccccc3,0.23727424117619952
OS(=N)(=O)Cc1noc2ccccc12,-1.3767610665195207
CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,-0.08051509401777637
NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,-0.34812716576007197
CC1=C(OCc2ccc(F)cc2)C(=O)C=CO1,-0.23940976161476452
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(OCC(C)C)cc3C24N=C(C)C(=N4)N,1.0066589474352992
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)c(C)c4)c3)C(=O)NC1=O,0.1703712232406256
COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O,0.9313930522577787
CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC,1.1488278605483937
C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1,-0.24777263885671125
O=S(=O)(Nc1cccnc1)c2ccc3OCCOc3c2,-0.7160937644057284
COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2,0.6721438577574299
COc1cc2nc(Nc3ccc(cc3)[C@@H](C)NC(=O)C)ncc2cc1c4ccncc4,0.7641355074188438
CCN(CC)C(C)C(=O)c1ccccc1,-0.8498998002768763
O=C(Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccccc4,-0.983705836148024
CC(C)(C(=O)Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccc(Cl)cc4,0.6386923487896429
OC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,-2.3635805810692356
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4C(=O)N,1.1571907377903405
O=C(Oc1ccccc1)N2CCOCC2,-0.7495452733735153
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)N)C(=O)C(F)(F)F,-1.2680436623742128
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c3ccc(cc3)S(=O)(=O)C,-2.2046859134722476
Nc1nc(N)c(nc1Cl)C(=O)Nc2ccccn2,0.3961689087731875
CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O,-2.4639351079725964
Nc1c(Nc2ccccc2)nc(nc1N3CCOCC3)C#N,0.4379832949829214
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5,-0.7579081506154621
CCc1nc2c(N)nc3ccccc3c2n1Cc4ccccc4,0.9146672977738852
Cc1nc(nc(N2CCCC2)c1Cl)c3ccccn3,0.8394014025963648
NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,-2.5893782666017975
CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,-1.3600353120356272
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccc(c3)C#N,-0.4986589561151132
Cn1ncc2C(=O)NC(=Nc12)c3ccccc3,-0.49029607887316645
COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1,0.7557726301768973
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5,0.8394014025963648
C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6,0.8059498936285777
CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(F)cc4F)c3c2,0.08674245082115814
C[C@](N)(Cc1ccccc1)c2ccccc2,-0.4150301836956459
CC(=O)Nc1cccc(Nc2nc(NC3CC3)n4ncc(C#N)c4n2)c1,-0.08051509401777637
CCC1(C)CC(=O)NC1=O,-1.6443731382618163
NC(=O)c1sc(cc1N)c2ccccc2,0.11183108254699856
CCCC(=O)Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,0.9815703157094592
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F,0.7306839984510569
Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@@H]5CCCN5)c(Cl)c1,0.17873410048257252
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C,-0.6659165009540481
Cc1cccc(Nc2ccccc2C(=O)O)c1C,-0.256135516098658
OC(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.8080854140671425
CCOc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCC(O)CC4,0.4547090494668149
CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3nc[nH]c3C)CC2)c4ccc(cc4)C(=O)N(C)CC,0.10346820530505163
CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1,-0.24777263885671125
Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O,-0.15578098919529726
NC1=NC(CC(=O)N1)c2ccc(Cl)c(Cl)c2,-0.6157392375023676
COc1ccc(CNC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,1.1739164922742342
CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4,-0.824811168551036
[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4,0.9230301750158318
CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCNC5=O,0.0031136784016910723
C1CC1Nc2ccc3nnc(c4ccccc4)n3n2,0.7975870163866309
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2Cl)n[nH]1,0.5467006991282288
Cc1c(Cl)ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4cccc(c4)S(=O)(=O)C)c1Cl,0.9481188067416723
COc1ccccc1CN2C(C(=O)NC3CCC(C)CC3)c4ccccc4C2=O,1.2909967736614885
NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34,-1.142600503745012
CC(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,0.08674245082115814
CC(=O)Nc1ccc2nc(cc(O)c2c1)c3cccc(F)c3,0.17873410048257252
CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4N(CCc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25,0.345991645321507
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCS(=O)(=O)C)CC5,0.7557726301768973
COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O,0.7139582439671633
CNc1c(Cl)cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3,0.3627173998054005
CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3,1.6756891267910383
Fc1ccc(cc1C#N)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.4296204177409745
Cc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1,0.504886312918495
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)ncc2F,-0.055426462291936325
Cn1cc(nc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,1.0066589474352992
NC1(CCC1)c2ccc(cc2)c3c(ccc4ccnn34)c5ccccc5,0.5885150853379624
COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC,1.0902877198547667
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c3ccccc3,-1.3851239437614673
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4cnccn4,-1.8116306831007511
COc1ccc(\C=C\2/SC(=S)NC2=O)cc1OC,-0.6491907464701546
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2,0.5216120674023884
COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)cc(C)c2c1,0.17873410048257252
Clc1ccc(N2CCN(CC2)C(=O)CCCc3ccncc3)c(Cl)c1,1.4498914412584765
Cn1c(CN2CCN(CC2)c3cccc(Cl)c3)nc4ccccc14,1.299359650903435
COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1,-0.5822877285345807
CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cc(ccn5)C#CC,1.8429466716299734
COc1ccc2c(C)nc(NC(=N)N)nc2c1,-2.263226054165875
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2cccnc2)C(F)(F)F,-0.09724084850166986
Cc1ccc(cc1)N2NC(=O)c3cccnc23,-0.08051509401777637
CCc1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.08051509401777637
COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3,-2.6813699162632116
COc1ccc(NC(=O)C=C)cc1,-0.43175593817953944
CCCC1=CC(=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)OCc5ccccc5,0.1703712232406256
Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1,1.3411740371131686
Cn1cnc(c2ccccc2)c1\C=C\c3ccnc(N)n3,0.345991645321507
Cc1nnsc1C(=O)Nc2ccccc2,-1.0255202223577577
O=C(Nc1ccc(cc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,0.7975870163866309
CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F,-0.5822877285345807
Cc1cc(Nc2ccnc(NCc3onc(c3)C4CC4)n2)n[nH]1,0.253999995660093
C[C@H](CNCCc1ccncc1)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6,1.801132285420239
NC(=O)c1cc2ccccc2nc1N,-0.9418914499382902
NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c4cccc5ccccc45,-0.24777263885671125
Cc1onc(C(=O)N)c1C(=O)Nc2nccs2,-0.47357032438927316
CC(C)NC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-2.355217703827289
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3,-1.6861875244715498
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN4CCOCC4,1.0066589474352992
CS(=O)(=O)c1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,-0.5822877285345807
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cncc(Br)c5,1.0066589474352992
Oc1cccc(c1)N2C(=O)c3ccc(O)cc3C2=O,-0.1641438664372438
CCN(CC)C(=O)c1ccc(cc1)C(N2CCNCC2)c3cccc4cccnc34,-1.2513179078903196
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F,-0.858262677518823
Nc1ncnc2ccccc12,-0.7829967823413023
Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1,1.4248028095326362
Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3,0.8394014025963648
Nc1nc2ccc(F)cc2s1,0.0031136784016910723
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cnc(OC)c(c3)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,0.10346820530505163
Cc1ccc(O)c(O)c1,-0.6910051326798882
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,-0.6742793781959948
Oc1ccc(CCNCCCCCCNC(=O)Nc2ccccc2)c3sc(O)nc13,-0.7829967823413023
OCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,-1.4854784706648283
Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3ccc4ncccc4c3,1.399714177806796
OC(=O)CO[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,-0.6826422554379415
CC1=C(OCc2ccccc2)C(=O)C=CO1,-0.2728612705825513
CN1CCN(CC1)C(=O)c2cc3ccccc3n2C,-0.4066673064536992
OC1(CCN(CC1)c2ccc3nnc(n3n2)C(F)(F)F)c4ccc(F)cc4,1.0902877198547667
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)S(=O)(=O)C)c3C1=O,0.8394014025963648
CCC(CCNC)Oc1cc(Cl)ccc1C#N,-1.5189299796326152
COc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,0.7892241391446843
Oc1cccc2ccccc12,0.253999995660093
Cc1ccccc1C(=O)N2CCN(CC2)c3ccccn3,-0.013612076082202416
OC(=O)c1ccccc1C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.38994155196980573
Cc1ccc2[nH]ccc2c1c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5CCOCC5,-0.4150301836956459
CCCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24,0.8394014025963648
CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,-2.539201003150117
COCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,0.3041772591117735
COc1cc2c(Nc3ccc(F)cc3F)c(cnc2cc1N4CCN(C)CC4)C(=O)N,-0.3732157974859122
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C,1.5920603543715706
OCCNC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.7139582439671633
C[C@H](NC(=O)c1c(C)nn(C2CCOC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-1.1844148899547458
CCCc1c(O)c(ccc1OCc2ccc(cc2)c3nn[nH]n3)C(=O)C,0.7557726301768973
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN5CCC[C@@H]5CO,-0.19759537540503078
COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1,1.4248028095326362
C[S+]([O-])c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,0.9564816839836188
CC(C)CNc1nc(nc(N2CC(O)C2)c1N)C#N,-0.1641438664372438
Brc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.6491907464701546
CCCSc1ncccc1C(=O)N(C)[C@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,0.23727424117619952
C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)c3c(C)cc4c(C(=O)NC[C@H](C)c5ccccc5)c(O)c(O)cc4c3O)c6ccccc6,1.0735619653708732
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)C,-0.23940976161476452
CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl,-0.13069235746945684
CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1F,0.9313930522577787
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)C(=O)N2CCCCC2)C(F)(F)F,0.35435452256345396
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC,0.8561271570802582
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4onc(n4)C(F)(F)F,0.7557726301768973
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N,1.0401104564030863
OCCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,1.08192484261282
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,0.9230301750158318
Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1,-0.10560372574361679
Clc1cccc2[nH]ncc12,0.253999995660093
Nc1scc2C(=NN(C(=O)c12)c3ccc(F)cc3)C(=O)NC4CC4,0.504886312918495
COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2,0.5885150853379624
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CCC(=O)O)CC3,-0.4986589561151132
CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1,0.8059498936285777
O=C1CCCc2nc(ccc12)C#Cc3ccccc3,1.1153763515806068
CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3cccc(F)c3)c4ccccc4,1.550245968161837
Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3,-0.15578098919529726
C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N5CCOCC5,1.6255118633393575
Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCC(F)(F)CC3)N(O)C=O,-0.08051509401777637
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3ccc(cc3F)S(=O)(=O)C)c2C,1.2575452646937015
OC(=O)CCc1ccc(OCc2cccc(Br)c2)cc1,-0.4401188154214862
CN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.20382273220841257
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,-0.6073763602604209
OC(=O)c1cccc(CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)c1,-0.7829967823413023
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13,1.8178580399041329
CCS(=O)(=O)c1ccc(c2cc(Cl)ccc2OCC(=O)O)c(c1)C(F)(F)F,-1.3182209258258935
NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,0.195459854966466
C1CCC(CC1)NC2CCCCC2,-2.154508650020567
OC(=O)c1ccc2cccc(O)c2n1,0.9230301750158318
Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1,-1.426938329971201
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCN4CCCCC4)c5ccc(Cl)cc5,0.1703712232406256
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,-0.9586172044221838
CN1SC(=NC1=O)NCc2ccccc2,-0.8331740457929828
Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1,0.8477642798383113
Nc1nc2cc3CCN(Cc4cccc(F)c4)CCc3cc2s1,0.9230301750158318
COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-0.8666255547607697
CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,0.2121856094503595
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C,-0.6073763602604209
Cc1c(Cl)c(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,0.6554181032735363
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3,-2.388669212795076
COc1cc(OC)c(cc1NC(=O)\C=C\C(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24,-2.4304835990048095
NS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.021974953324149345
CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,-1.5774701203262422
C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3,0.11183108254699856
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,0.10346820530505163
CCCSc1ncccc1C(=O)N(C)C2CCCCC2,0.9732074384675122
C[C@@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3,1.1571907377903405
CN(C(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.5717893308540689
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc(Cl)c3Cl)c2C(=O)N4CC[C@@H](O)C4,-0.49029607887316645
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24,-0.4986589561151132
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCC(C3)C(=O)O,-0.39830442921175246
Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1,1.0651990881289266
Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1,-0.5990134830184741
OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)CC[N+](=O)[O-])c(F)cc3C1=O,-1.652736015503763
COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1,0.05329094185337117
CCCN(C)c1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,0.07001669633726465
Fc1ccc(cc1F)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.538337821886282
Fc1ccccc1C(=O)Nc2c(cnn2c3ccccc3)C#N,-0.4150301836956459
COC[C@@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-0.6324649919862612
CCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,-1.167689135470852
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4,1.2826338964195416
O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc3cccc(c3)C#N,0.7474097529349504
Clc1ccc2[nH]ncc2c1,0.20382273220841257
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46,1.1321021060645002
FC(F)(F)c1nnc2ccc(nn12)N3CCCC3,0.17873410048257252
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(NC(=O)C)cc3,0.5885150853379624
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4,-1.0087944678738643
Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1,0.4045317860151344
CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3,0.9230301750158318
Nc1nccc(n1)c2c[nH]c3ccccc23,-0.43175593817953944
CN1CCN(CCCOc2ccc(cc2)c3onc(c3)c4ccc(F)cc4)CC1,1.3495369143551155
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,0.8812157888060983
Cc1nc(NC(=N)N)nc2ccccc12,-2.246500299681981
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2,1.3160854053873285
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N,-0.4652074471473264
Cc1ncc(c2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)n1C,-0.4986589561151132
CC(C)Oc1cc(n[nH]1)n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc23,0.17873410048257252
CC1=CC(=O)Oc2c3CCCNc3c(C)cc12,0.5885150853379624
CNC(=O)c1[nH]cnc1C(=O)Nc2ccc(OC)cc2,0.0031136784016910723
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24,-0.005249198840255857
CN(C1CCN(Cc2ccc(cn2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4,-0.24777263885671125
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.0888779712597233
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1,-1.8701708237943782
Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,0.08674245082115814
CC(CC(=O)NCc1ccccc1)C2CCCO2,-0.08051509401777637
CN1CCN(CC(=O)Nc2c(cnn2c3ccccc3)C#N)CC1,-1.8367193148265912
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,-1.1927777671966924
CCC(C)(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3,-0.18923249816308405
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O,-0.3314014112761785
C1CN2C[C@@H](N=C2S1)c3ccccc3,-1.1593262582289054
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4,1.0484733336450331
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](Cc4nnn[nH]4)CC3,-0.6659165009540481
NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c2ccccc2,-1.1927777671966924
OC(=O)CCc1ccc(OCc2cc(Cl)ccc2c3ccccc3)cc1,0.8561271570802582
COc1cc(ccc1Cn2ncc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,-0.4986589561151132
CC(C)N1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,-0.4819332016312197
COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1,1.1739164922742342
OC(=O)c1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.021974953324149345
COc1cc(ccc1Nc2ncc(C)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,0.5885150853379624
COc1ccccc1CNC(=O)c2ccc3cnccc3n2,-0.3314014112761785
COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)c1,-1.8283564375846446
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1,-1.4018496982453608
CN(C(=O)C)c1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.5885150853379624
CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1,-0.1641438664372438
CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,0.9815703157094592
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4,0.7975870163866309
COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-1.9537995962138455
CCN1C(=O)C=Cc2cnc(Nc3ccc(OC)c(OC)c3)nc12,0.4212575404990279
Cc1ccnc(NCc2ccccc2)c1,0.7390468756930038
CCc1c(C)nc2sc(C(=O)N)c(N)c2c1C,0.35435452256345396
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCCO5,-1.084060363051385
O=C(Nc1ccc(nc1)n2ccnc2)c3ccc(cc3)C#N,0.0031136784016910723
Brc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.8477642798383113
COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N,-0.09724084850166986
OC(=O)COc1ccc(cc1c2ccccc2c3ccccc3)C(F)(F)F,-0.6826422554379415
Oc1ccc(cc1)c2oc3c(cc(O)cc3n2)C#N,1.1739164922742342
CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C,-2.514112371424277
Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4,0.08674245082115814
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.49029607887316645
Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccc(Cl)cc4)CC3)C2,-1.301495171342
CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(c2)C#N)nc3NC(=O)Sc13,1.2575452646937015
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC=CC4,1.1153763515806068
CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3cnccn3,-1.084060363051385
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4cccc(Cl)c4)nc3N1,1.1739164922742342
Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,-0.18923249816308405
Clc1ccc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.30631277955033825
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,0.12019395978894512
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4,1.0568362108869798
Cc1ccc([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)N,0.3710802770473474
NC1(CCC1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccccc5,-0.5822877285345807
Cc1ccn2c(c(C)nc2c1)c3ccnc(N)n3,0.16200834599867903
COCCNc1nc(nc(NCC(C)C)c1N)C#N,0.504886312918495
CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13,0.1703712232406256
N(c1ccccc1)c2[nH]nnc2c3ccccc3,0.9815703157094592
C[Si](C)(C)C#Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1,-0.7829967823413023
Clc1ccccc1c2cnn[nH]2,0.4045317860151344
Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,1.7091406357588255
O=C(CCN1CCCCC1)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26,0.5885150853379624
Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5,1.0902877198547667
COc1ccc(cc1)C(CNC(=O)Nc2ccccc2)N3CCN(C)CC3,-0.5822877285345807
COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C,-0.39830442921175246
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3Cl)c2cc1OC,1.0066589474352992
Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,-0.3230385340342318
CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,1.1906422467581277
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)n2,-0.08051509401777637
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C,0.4212575404990279
COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C,-1.167689135470852
CC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(O)cc3,0.504886312918495
CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc12,1.550245968161837
OC1=CC(=O)C2=C(O1)c3ccccc3N(C2=O)c4ccccc4,-1.0338830995997044
CCCSc1c(cnn1[C@@H]2CC[C@H](CC2)C(=O)O)C(=O)NC3CCCCC3,-0.9753429589060773
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,1.566971722645731
COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2,0.46307192670876146
O=C1N(Cc2ccccc12)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3,1.5920603543715706
CCOC(=O)C1=COc2ccccc2C1=O,-0.3230385340342318
COC(=O)COc1ccc(cn1)C(=O)Nc2ccc(F)cc2,0.195459854966466
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCNCC5,0.1703712232406256
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.9586172044221838
COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3,-0.5822877285345807
CC(C)N1CCN(CC1)C(=O)NCc2ccc(Cl)c(Cl)c2,0.46307192670876146
OC(=O)CSCC(=O)Nc1nc(cs1)c2ccc(F)cc2,-2.003976859665526
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6Cl)S(=O)(=O)C)c3C1=O,1.4833429502262634
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2,0.5299749446443354
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F,-0.1641438664372438
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,-2.6395555300534776
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CNC3CCCC3)cc2,-0.8164482913090892
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C)ccc3Cl)ncn2)cc1,-0.030337830566095902
Clc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,1.8178580399041329
OC(=O)COc1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.9251656954543968
O=C(Nc1nnn[nH]1)C2=CC(=C3C=CC=CN3C2=O)Oc4ccccc4,-1.27640653961616
O=C(N1CC(=O)Nc2ccccc12)c3occc3,-0.824811168551036
C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOCC3)c4ccc(Nc5ccccc5)nc4n2,1.6087861088554645
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C,0.3627173998054005
C[C@@H](NC1=CC(=O)CCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.8143127708705243
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCC4,1.3411740371131686
Fc1ccc(C2CCN(CC2)C(=S)COCc3ccncc3)c(Cl)c1,1.7007777585168788
CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1,1.4498914412584765
Cc1cc(F)ccc1OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2,-0.1641438664372438
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,-1.4353012072131477
O[C@@H](CNCCCOCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,-0.9251656954543968
FC(F)(F)c1cc(COCC(N2CCNCC2)c3cccc(Cl)c3)cc(c1)C(F)(F)F,1.6756891267910383
CC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.652736015503763
OC[C@@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8979415432899918
CCN(c1ccccc1)c2cc(NC)[n+](C)c(C)n2,-2.597741143843744
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C,0.7724983846607908
CN1CCC(=CC1)c2cccc(O)c2,-1.3934868210034141
CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc4C3,0.228911363934253
NC(=O)Cc1ccccc1,-1.585832997568189
CN1C(=O)N(C)c2ncn(C)c2C1=O,-1.861807946552431
CC(C)Nc1nc(NCc2ccccc2)c3sccc3n1,1.4248028095326362
COc1cc(Nc2c(cnc3cc(OC)c(OC)cc23)C#N)cc(OC)c1,1.0902877198547667
Clc1ccc(cc1C(=O)NCC2CCCCC2)N3N=CC(=O)NC3=O,-0.7829967823413023
CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C,-0.7997225368251958
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,1.2575452646937015
Oc1nc2ccccc2nc1NCc3ccccc3,0.9230301750158318
COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3,-0.3314014112761785
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2,-0.4150301836956459
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,0.9146672977738852
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.6554181032735363
COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c4cccc(c4)C(=O)N(C)C)C(=O)N)c1,0.41289466325708096
NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4c(F)ccc(F)c14,-1.117511872019172
Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,1.08192484261282
Cc1c(Oc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,-2.6562812845373713
Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C,-0.5906506057765274
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13,0.345991645321507
Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3,0.6219665943057494
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccn4,0.9063044205319383
COc1cc(OC)cc(c1)C2=CC=C(NC(=O)OCc3ccccc3)C(=O)N2CC(=O)NC(C(C)C)C(=O)C(F)(F)F,0.05329094185337117
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C(F)(F)F,-0.5822877285345807
COc1cc(F)ccc1c2cncc(CNC(C)C)c2,-0.5822877285345807
Clc1n[nH]c2cccc(Nc3ccnc(Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6)n3)c12,0.4881605584346015
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N(C)C,0.5801522080960159
CCS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O,-2.196323036230301
CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(C)cc4)c3)C2)C(=O)NC1=O,0.9899331929514058
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4)ccc1OCC(=O)O,-0.6826422554379415
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3,1.0066589474352992
C1CCN(CC1)c2ncnc3[nH]cnc23,-0.2979499023083915
O=C(Nc1ccccc1)c2ccccc2,0.504886312918495
CCCSc1nc(NC)ccc1C(=O)N[C@@H]2C3CC4CC2C[C@@](O)(C4)C3,0.8979415432899918
Cc1ccc(\C=C(/C#N)\C(=O)N)cc1,-0.0888779712597233
Clc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.32926589083761354
O=C1Oc2ccccc2C=C1c3ccccc3,0.8561271570802582
C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2,-0.4233930609375927
Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,0.01983943288558456
Clc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,0.9899331929514058
COc1ccc(cc1)c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2,-1.6276473837779226
COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N([C@@H]4CC[C@H](CC4)OCCO)C2=O,0.0031136784016910723
Nc1nccc(n1)c2cccs2,-0.3732157974859122
Nc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3,-1.6694617699876564
Cc1cc(nn1C[C@H](O)CN)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-1.3600353120356272
Brc1cnc(NCc2ccccc2)nc1Nc3cc([nH]n3)C4CC4,1.6004232316135178
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1,-2.522475248666223
Oc1cc(OCc2ccccc2)ccn1,-0.4233930609375927
Clc1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23,1.7593178992105054
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCCc3ccccc3)C2,-0.24777263885671125
CS(=O)(=O)Cc1cc(nc(n1)c2ccc(NS(=O)(=O)C)cc2)N3CCOCC3,-1.1258747492611185
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,-0.983705836148024
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F,-0.08051509401777637
CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,0.7557726301768973
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,1.3077225281453817
COc1cc(F)ccc1c2cccc(CNC3CCCC3)n2,-0.11396660298556334
CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,-0.18923249816308405
CC(C)CN1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,1.8513095488719198
CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.4164399322906895
COc1ccccc1CN(C)Cc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,-0.5655619740506872
N#Cc1cnn2c(NC3CC3)cc(nc12)c4cccs4,0.5717893308540689
C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCN(C)CC3)c4ccc(F)cn4,0.5885150853379624
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3nccnc3C(=O)N2Cc4ccccc4,-1.9537995962138455
CC(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,0.49652343567654844
CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4,-0.8331740457929828
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc4OCOc4c3,1.0902877198547667
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3,-0.4484816926634329
CC1(CC1)c2nc(ncc2C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4)N6CCOCC6,-0.1641438664372438
CC(C)n1c2ccccc2c3c(C)c(NC(=O)N4CCOCC4)ccc13,1.0902877198547667
Brc1cc(Br)cc(COC[C@@H](N2CCNCC2)c3ccccc3)c1,0.504886312918495
c1ccc(cc1)c2nnc(s2)c3ccccc3,1.6756891267910383
O=S(=O)(c1ccccc1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6,1.0066589474352992
CC1CCN(CC1)C(=O)c2scc3OCCOc23,0.05329094185337117
Clc1ccc(c(Cl)c1)c2nnc3cccc(Cl)n23,0.5717893308540689
Oc1ccc(cc1)N2C=Nc3cc(O)ccc3C2=O,-0.4986589561151132
COCCC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.4881605584346015
COc1ccnc(NC2CCN(CC2)C(=O)c3ccccc3)c1,-0.11396660298556334
COc1cnc(nc1NC(C)C)c2ccccn2,-0.15578098919529726
CCOC(=O)c1ccc(OCC2CN(C2)c3ccc(C)nn3)cc1,0.7557726301768973
COc1ccc2nc3ccccc3c(N)c2c1,-1.0004315906319174
Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1,0.9982960701933526
Clc1ccc2OCOc2c1Nc3ccnc(Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6)n3,0.8812157888060983
COc1ccc(C=NN=Cc2ccc(OC)c(OC)c2)cc1OC,0.9899331929514058
CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3,0.0031136784016910723
O=C(CCc1ccccc1)c2ccccc2,1.3160854053873285
CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1,1.2575452646937015
COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C,0.2623628729020396
CSc1nc(C(=O)N)c(N)s1,-0.824811168551036
CC[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,0.6721438577574299
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3,0.253999995660093
Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12,0.8226756481124713
Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@@H](O)CO)c3,-0.23940976161476452
O[C@H](CNC(=O)C1=CNC(=O)c2ccc(F)cc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,1.4498914412584765
Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@H](O)CO)c3,-0.21432112988892427
CC(C)(C)c1ccc(cc1)C2=NC(=O)C(CC(=O)O)S2,-1.9203480872460585
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,0.09510532806310507
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C,-0.07215221677582981
CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(CC(C4)C2)C3,0.4212575404990279
COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-1.142600503745012
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(Cl)cc23)c1C,0.46307192670876146
CC(=O)Nc1nnc(s1)S(=O)(=O)N,-2.4890237396984363
Cc1sc2c(C(=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4)c1C,1.357899791597062
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C,1.9182125668074939
NC(=O)c1cccc(S[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,0.01983943288558456
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4,-0.5906506057765274
Fc1cccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)c1F,1.1739164922742342
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(C)ccn34)N5CCN(CC5)C(=O)C,0.9230301750158318
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F,0.17873410048257252
CC1N(C(=O)c2ccccc2)c3ccccc3NC1=O,-0.07215221677582981
CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O,-0.13905523471140377
COc1cc(F)ccc1c2cncc(CNC3CCCC3)c2,0.07837957357921159
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13,-2.564289634875957
CCOC(=O)c1ccc(OCCC2CN(CCO2)c3ccc(C)nn3)cc1,0.4212575404990279
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2,0.4212575404990279
Cc1cccc(Nc2ncnc3ccccc23)c1,0.8477642798383113
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCC=CC2,-1.084060363051385
COc1ccccc1N2CCN(CC3=C(Br)C(=O)N(N3C)c4ccccc4)CC2,0.253999995660093
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,-1.27640653961616
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccn4,-1.2513179078903196
COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cl,0.4212575404990279
ONC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.1703712232406256
C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c3ncc(F)cn3,0.8979415432899918
NC(=O)c1ccc(Br)cc1,-0.3732157974859122
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3,0.4045317860151344
CN(c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C,-2.3301290721014483
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](Cc5nnn[nH]5)CC4)c2,-0.1641438664372438
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2,0.4547090494668149
CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,-1.0255202223577577
CC#CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C,1.1822793695161806
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5,1.0902877198547667
CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,0.08674245082115814
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(O)cc3,0.228911363934253
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3sccc3[nH]2,0.7557726301768973
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4,0.7139582439671633
Nc1nccc(n1)c2cc3C(=O)NC[C@@H](CCF)c3[nH]2,-1.4102125754873076
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3F,-0.4233930609375927
CC(C)(C)c1cc2nc3C(=O)N(Cc4ccccc4)Cc3c(O)n2n1,-0.24777263885671125
Nc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,1.0484733336450331
COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1,0.1536454687567321
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,0.01983943288558456
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3cccc(Cl)c3Cl)CC1,1.1739164922742342
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC,-0.06378933953388288
C[C@H]1CN(CCN1c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,1.0902877198547667
C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N,1.0986505970967133
COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC4(C)CCC4,1.9098496895655472
COc1ccc(Oc2cccc(CN3CCCC(C3)N4C=C(C)C(=O)NC4=O)c2)cc1,0.8143127708705243
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3C2,-0.23940976161476452
CCc1c(C(=O)C(=O)N)c2c(OCC(=O)N)cccc2n1Cc3ccccc3,-0.08051509401777637
CCN(C1CCN(CCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.8477642798383113
CSCc1cc(nc(n1)c2ccccc2)N3CCOCC3,0.8895786660480448
OCCN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2,0.14528259151478554
COc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3,-1.084060363051385
CS(=O)(=O)c1cccc(Nc2nccc(n2)N(CC#N)c3c(Cl)ccc4OCOc34)c1,0.8059498936285777
CN1CCN(CC1)c2ccc(Nc3ccnc4ccccc34)cc2,-0.7495452733735153
Oc1ccc(cc1)c2nc3ccccc3nc2c4ccc(O)cc4,0.4212575404990279
C[C@@H]1CN(CCN1c2ncc(OCC3CCN(CC3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C,1.0902877198547667
CCCCC(NC(=O)CC1CCN(Cc2ccn(c2)c3ccc(cc3)C(F)(F)F)CC1)C4=CNC(=O)C=C4,0.5801522080960159
Oc1ccc(NC(=O)c2ccc(O)cc2)cc1,-0.5822877285345807
Cc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.7425921447266124
CN1CCN2C(C1)c3ccccc3Cc4cccnc24,0.5216120674023884
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2,-1.1927777671966924
CCOc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4,-0.17250674367919056
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5oncc5)ccc4C,-0.3732157974859122
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O,-1.9872511051816326
CC(=O)Nc1ccc2ccn(c3cc(NC4COC4)n5ncc(C#N)c5n3)c2c1,0.03656518736947805
Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23,-0.6324649919862612
CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23,-0.5237475878409534
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6)S(=O)(=O)C)c3C1=O,0.4296204177409745
Cc1ccn2c(NC(=O)c3ccccc3)c(nc2c1)c4cccs4,0.5634264536121224
O[C@H]([C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N4C[C@@H](O)[C@@H](O)C4,0.504886312918495
Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O,-0.8331740457929828
NC1=NC(Nc2c(F)ccc(F)c12)c3occc3,-0.8331740457929828
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)F,0.08674245082115814
Oc1ccc(cc1)C2=Cc3cccc(O)c3OC2=O,0.504886312918495
O=C1N2C=CC=CC2=Nc3ccccc13,-0.08051509401777637
COc1cc2N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)C(=O)C=Cc2cn1,-1.2680436623742128
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4,0.24563711841814648
CC(C)C(NC(=O)CN1C(=O)C2=C(C=C1c3ccccc3)C(=O)N(CCN4CCOCC4)C(=O)N2)C(=O)C(F)(F)F,-0.23940976161476452
COC(=O)NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,-0.31467565679228504
O=C(N1CCCCC1)c2csc3CCCCc23,0.8394014025963648
O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cccnc5c4)CN1C6CC6,0.8728529115641517
C[C@@](CCc1ccc(cc1)c2ccc(Cl)cc2)(C(=O)NO)S(=O)(=O)C,0.1703712232406256
Cn1c(SCc2c(Cl)cccc2Cl)nnc1c3ccc4nonc4c3,0.9648445612255657
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2,-1.1258747492611185
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1,0.4212575404990279
Nc1[nH]nc2cccc(Cl)c12,-0.23104688437281776
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N,-1.6109216292940292
CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1,0.320903013595667
CN[C@@H](C)[C@H](O)c1ccccc1,-2.7984501976504657
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,-0.7160937644057284
CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC,1.140464983306447
CN(C1CCN(C)CC1)c2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2,-0.3314014112761785
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4,1.2157308784839678
O[C@@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,0.09510532806310507
CSc1ncccc1C(=O)Nc2nccs2,-0.6408278692282079
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)NCc3ccccc3)C(=O)C(F)(F)F,0.31254013635372
Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.4018496982453608
Cc1ccc(cc1)c2cccc(c2)c3nn[nH]n3,-0.7495452733735153
CS(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,-2.564289634875957
Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,-0.6742793781959948
O[C@@H](CNCCc1cccc(CNCCc2ccccn2)c1)c3ccc(O)c4NC(=O)Sc34,-1.8952594555202182
CC(C)(C)C(O)\C(=C/c1ccc(Cl)cc1Cl)\n2cncn2,1.3411740371131686
Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23,-0.39830442921175246
CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3,0.253999995660093
CCc1cc(ccn1)C(=S)N,-0.5655619740506872
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccsc4)C3=O,-0.9084399409705033
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4ccccc4,0.345991645321507
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Nc34)N5CCOCC5)c6sc7ccccc7c26)CC1,0.33762876807956044
Cc1cc(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2,0.2790886273859331
C[C@H](NC1=NC(=O)[C@@](C)(S1)C(F)(F)F)c2ccccc2F,0.7557726301768973
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O,-2.5559267576340106
CC(C)c1ccc(Sc2cnc(O)c(c2)C(=O)NCc3ccccc3)cc1,1.2575452646937015
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cc(Cl)cc(c5)C#N,1.3411740371131686
NC(=O)c1sc(cc1N)c2ccsc2,0.02820231012753112
CCCSc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1,0.5885150853379624
COc1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,1.0317475791611397
CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1,0.04492806461142461
CNC(=O)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-2.581015389359851
OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,-1.27640653961616
C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4,0.8979415432899918
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2,-0.19759537540503078
COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc4noc(C)c4C,1.5586088454037836
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccncc5s4,-0.4986589561151132
Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1,0.6721438577574299
CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C,1.8429466716299734
Cc1ccc(cc1c2ccc(nc2)C(=O)NCC3CC3)C(=O)NC4CC4,0.9732074384675122
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-1.7865420513749106
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cccnc3)C(=O)C(F)(F)F,0.538337821886282
CC(=O)Nc1nc(cs1)c2cccs2,0.4797976811926549
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,0.7139582439671633
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F,0.7892241391446843
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,0.504886312918495
Cn1c(ccc1c2cc(F)c3NC(=O)C(C)(C)c3c2)C#N,0.8477642798383113
NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)cc2C1,0.33762876807956044
COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23,1.1571907377903405
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4,-1.084060363051385
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O,-1.0004315906319174
OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,-0.08051509401777637
OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c3ccccc3,0.9815703157094592
CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2=O,0.17873410048257252
O=C(NCc1ccncc1)c2ccc(Oc3ccccc3C#N)cc2,0.31254013635372
CC1=CC(=O)Oc2cc3NCCCc3cc12,0.4212575404990279
CCOc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,0.3627173998054005
NC1(CCC1)c2ccc(cc2)c3ncc4cccn4c3c5ccccc5,0.253999995660093
COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC,0.3710802770473474
Cc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,-0.013612076082202416
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(Cl)ccc3Cl)cc1,-0.08051509401777637
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cnccc5s4,-0.4484816926634329
CCCSc1c(cnn1[C@@H]2CC[C@@H](CC2)C(=O)O)C(=O)NC3CCCCC3,-0.6742793781959948
CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13,1.0902877198547667
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC4CCCCC4)c1,-0.5404733423248469
CN(CCOc1ccccc1c2cc(C(=O)N)c(NC(=O)N)s2)Cc3ccccc3,1.0568362108869798
Oc1c2ncc3ccccc3c2nn1c4ccc(Cl)cc4,-0.5655619740506872
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,0.01983943288558456
CCC(N(CCCN)C(=O)c1ccc(cc1)C(C)C)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,0.4379832949829214
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3,0.504886312918495
CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12,0.31254013635372
COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C,-1.2513179078903196
C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(cc3)C4CC4)C(C)(C)C,-0.8080854140671425
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C,-0.7495452733735153
N[C@H](CNC(=O)c1cc2c(cccc2[nH]1)c3ccccc3Cc4ccccc4)C(=O)O,0.8812157888060983
COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc4cn(C)c5ccccc45)nc2c1,0.2790886273859331
c1ccc2cnccc2c1,-0.4986589561151132
C[C@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,-0.33976428851812523
Oc1ccc(cc1)c2oc3cc(O)ccc3n2,0.9230301750158318
COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4,1.7593178992105054
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccc(F)c3)c4ccccc4,0.7892241391446843
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(F)ccc4O3,-0.08051509401777637
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,0.17873410048257252
COCCOc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7557726301768973
CN1C(=O)C=C(CCc2ccc3ccccc3c2)N=C1N,0.4212575404990279
O=S(=O)(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccc4OCCOc4c3,-0.18923249816308405
COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(cn4)N(C)C)c3)c2cc1OC,0.1369197142728386
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(Cl)cc2,-1.2513179078903196
CCC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.4185754527292542
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(Cc4ccccc4)c5ccc(Cl)cc5,1.5920603543715706
CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-1.4520269616970414
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3,1.49170582746821
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4,1.533520213677944
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4,0.8143127708705243
NC1(Cc2ccc(Cl)cc2)CCN(CC1)c3ncnc4[nH]ccc34,0.4379832949829214
[O-][N+](=O)c1cc(C(=O)NCC=C)c2N=C(Nc3ccc(Cl)c(Cl)c3)NC(=O)c2c1,0.4212575404990279
Fc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)nc2,1.2073680012420211
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl,-1.5272928568745618
O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3,-0.21432112988892427
O=C(CSc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3,1.1739164922742342
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)cc1,1.7425921447266124
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)C5CCNCC5,-0.5153847105990067
O[C@@H](CNCCOc1cccc(CNCCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,-0.28122414782449806
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)N3CCOCC3,-0.49029607887316645
Oc1ccc2OC(=O)C(=Cc2c1)c3ccccc3,0.7724983846607908
c1ccc2[nH]ncc2c1,-0.24777263885671125
Fc1ccc(cc1F)N2C=CN=C(SCC(=O)NC3CCCC3)C2=O,-0.1641438664372438
Oc1cc(O)c2C(=O)c3ccccc3Oc2c1,0.9982960701933526
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5,-0.8498998002768763
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2c3ccccc3,-0.6157392375023676
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,-1.3098580485839468
COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-2.1795972817464073
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2,0.16200834599867903
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,-0.9418914499382902
CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O,-2.1712344045044607
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)nc1,-0.791359659583249
O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3,1.1906422467581277
Cc1cc(CN2CCc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O,0.3627173998054005
Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2,1.1739164922742342
NC(=O)c1ccn2c(c3ccccc3)c(nc2c1)c4ccc(cc4)C5(N)CCC5,-0.1641438664372438
NC1(CCC1)c2ccc(cc2)c3nn4ccccc4c3c5ccccc5,0.8394014025963648
CN1CCCC1c2cccnc2,-1.4185754527292542
Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3,-1.334946680309787
COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl,0.6721438577574299
OC1=NC(=O)CN1N=Cc2oc(cc2)c3ccc(cc3)[N+](=O)[O-],-0.7077308871637816
Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1Cc4nnn[nH]4,0.8812157888060983
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCCC6,-0.39830442921175246
Brc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.7724983846607908
Nc1nc2ccccc2s1,-0.1641438664372438
COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1,-0.38994155196980573
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccccn4)C3=O,-0.91680281821245
C1Cc2ncc(c3ccc4OCCOc4c3)n2C1,0.11183108254699856
COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1OC,1.0066589474352992
CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1,0.504886312918495
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCOC)CC2)c3cccc(NC(=O)C4CC4)c3,0.12855683703089205
Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O,-1.084060363051385
OC1=C(C(=O)Nc2cc(Cl)ccc12)c3cccc(Oc4ccccc4)c3,0.6386923487896429
CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,-0.3732157974859122
COCC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c(c3)c4oc5ccccc5n4,1.0066589474352992
N(c1ccccc1)c2ccnc(Nc3ccccc3)n2,1.5586088454037836
NC(=O)N1c2ccccc2C=Cc3ccccc13,-0.45684456990537964
O=C1C(=O)c2cc(ccc2c3ccccc13)c4ccsc4,0.7557726301768973
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,0.7139582439671633
OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4,0.02820231012753112
Oc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.1703712232406256
O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,-1.4520269616970414
OC(=O)C(N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,-0.021974953324149345
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C)c(Br)cnc3[nH]2,0.9063044205319383
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O,0.33762876807956044
Clc1c(ccnc1N2CCNCC2)C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.35649004300201875
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1,1.2575452646937015
CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,-0.4401188154214862
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N(C)C)ncc2F,0.4797976811926549
COc1cc(ccc1Nc2ncc(C#N)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,0.504886312918495
O=C1C(=O)c2ccccc2c3ccccc13,0.33762876807956044
CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3,-1.2596807851322664
c1ccc(cc1)c2[nH]nc3ccccc23,1.332811159871222
NNC1=Nc2ccccc2NC1=O,-1.4687527161809348
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCOCC4)c5ccc(Cl)cc5,0.4212575404990279
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45,0.5885150853379624
COc1ccc(N(C(C)C(=O)NC2CCCC2)C(=O)c3ccccc3)c(OC)c1,0.6888696122413234
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)C5=NOC(=O)N5)cc1Cl,0.03656518736947805
C[C@H](NC(=O)c1c(C)nn(C2CCCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.18923249816308405
O=C1NC=Nc2scc(c3cccs3)c12,-0.013612076082202416
Cc1oc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1C,-1.0004315906319174
COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,0.4547090494668149
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,-0.5990134830184741
Clc1ccc(cc1Cl)[C@@H]2CNCC=CC2,-0.20595825264697754
O=C(Oc1ccc2C(=O)CCOc2c1)c3ccccc3,1.1739164922742342
COc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4,0.1369197142728386
C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C,0.5885150853379624
CN(C)CCN(Cc1ccccc1)c2ccccn2,-0.7662710278574089
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)cc2,1.4248028095326362
O=C(CSc1ccccc1)N2CCN(CC2)C(=O)c3occc3,-0.4986589561151132
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,-1.6694617699876564
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C,1.1655536150322872
CN(C)CCCOc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,-0.7495452733735153
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2cc1OC,1.1739164922742342
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C)C(C)(C)C,-0.2979499023083915
COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1,1.750955021968559
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)s1,0.20382273220841257
C[C@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C,0.504886312918495
N(c1ccccc1)c2ncnc3ccccc23,0.6219665943057494
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N(C)[C@H]2CCCN(CCc3ccccc3)C2,0.12019395978894512
COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)ccc2c1,0.195459854966466
Cn1cc(cc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N,1.4749800729843165
O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4cccc(c4)C#N,1.357899791597062
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl,1.2240937557259146
CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4,0.8143127708705243
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2,-0.3314014112761785
OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,1.140464983306447
NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,-0.5822877285345807
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,-1.6360102610198695
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ccccc34)c2C(=O)N5CC[C@@H](O)C5,0.12855683703089205
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1,-2.187960158988354
C[C@H](NC(=O)c1c(C)nn(C2CCN(C)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-1.167689135470852
O=C1NC=Cc2nc(c3ccc(CN4CCC(CC4)c5n[nH]c(n5)c6ccccn6)cc3)c(cc12)c7ccccc7,1.4248028095326362
OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4,0.2790886273859331
O=C(NCC12CC3CC(CC(C3)C1)C2)c4ccccc4,1.684052004032985
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N(C)C)c(C)c3)ncc2F,0.5550635763701754
CN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1,0.33762876807956044
OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,-1.1258747492611185
CCCOc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,0.5132491901604419
Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-],-1.6778246472296032
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)n2,-0.2728612705825513
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(Cl)cc4,1.0902877198547667
CCC(N(CCCN)C(=O)c1ccccc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,-0.6826422554379415
Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F,0.1703712232406256
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)C(=O)NC1=O,-2.698095670747105
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4,1.140464983306447
NS(=O)(=O)c1ccc(NCc2ccccc2)cc1,-0.4150301836956459
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cc(F)cn34)N5CCN(CC5)C(=O)C,0.8394014025963648
OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NC4CC4)sc13,0.7641355074188438
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CNCC(C5)O6,0.08674245082115814
NCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.41289466325708096
CSc1ncccc1C(=O)NCc2ccc(C)cc2,0.4296204177409745
NC(=O)Nc1cc(sc1C(=O)N)c2cccc(O)c2,0.01147655564363763
O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)N3CCC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,0.6888696122413234
COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)O,-0.08051509401777637
Fc1ncccc1OC[C@@H]2CCN2,-2.840264583860199
CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,-1.4436640844550945
Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1,-0.4986589561151132
CN(C)c1cccc2c(cccc12)S(=O)(=O)N,-0.20595825264697754
Nc1nc(OCc2nccs2)nc3c1ncn3[C@@H]4O[C@H](CF)[C@@H](O)[C@H]4O,-1.4436640844550945
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)NCc2ccccc2N3CCC(CO)CC3,-0.9753429589060773
Fc1ccccc1NC(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4NC2=O,1.5084315819521035
CCOc1ncc(C)c2NC(=C([C@@H](c3ccc(cc3OC)C#N)c12)C(=O)N)C,0.2623628729020396
Clc1ccccc1CN2CCc3sccc3C2,1.0568362108869798
CN1CCCC1CCNC(=O)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-0.15578098919529726
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4,-0.0888779712597233
COC(=O)N1CCOc2cc(COc3ccccc3)cnc12,0.253999995660093
CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1,-0.24777263885671125
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N,0.1703712232406256
Cc1cnc([nH]1)c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2,0.8310385253544178
COc1ccc(cc1OC)c2csc(NC(=O)c3c(C)onc3C)n2,0.8059498936285777
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN5CCC(CO)CC5,-0.07215221677582981
CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5,1.9098496895655472
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NCCO)n2,-0.0888779712597233
Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccc(F)cc3)cc1,0.5885150853379624
CN1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F,-0.9753429589060773
COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2)nc1,0.7557726301768973
COc1cc(ccc1Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C,-0.1641438664372438
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5,-0.12232948022751028
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H]3CCN(CCc4ccccc4)C[C@@H]23,0.228911363934253
Oc1ccc(cc1)N2C(=O)c3ccc(O)cc3C2=O,-0.3314014112761785
CCCNC(=O)c1nnc2c(cccc2c1N)c3cncc(c3)C(=O)N4CCC4,0.49652343567654844
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(Oc4cccnc4)nc3,0.7557726301768973
C[C@@H]1C2CCCC1(CCN2C)c3cccc(O)c3,-1.4018496982453608
Cc1cc(CNc2ncc(Br)c(Nc3cc([nH]n3)C4CC4)n2)on1,1.0317475791611397
FC(F)(F)c1cccc(C(=O)N[C@H]([C@@H]2CCCCN2)c3ccccc3)c1Cl,0.345991645321507
OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc4ccccc4)c2)nc1,0.4212575404990279
CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56)CC1,0.9230301750158318
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1OC,1.1739164922742342
Oc1ncc(NCc2ccccc2)c(O)n1,-1.1509633809869588
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN5CCOCC5,0.4212575404990279
OC(=O)[C@H](Cc1ccc(Cl)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.5550635763701754
Fc1ccc(cc1)c2ncn(C3CCNCC3)c2c4ccncc4,-1.585832997568189
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,0.6303294715476964
COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc3nonc23)C(=O)OC(C)C)C,1.3160854053873285
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CCCC4)c5ccccn5,-0.24777263885671125
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5nccs5,0.3041772591117735
C(C1NCCc2ccccc12)c3ccccc3,-0.256135516098658
Fc1ccc(cc1)c2cn3ccccc3n2,0.7557726301768973
CCCc1c(O)c(ccc1OCc2ccc(C(=O)O)c(Br)c2)C(=O)C,0.08674245082115814
OCC[C@@]1(CCCNC1)c2ccc(Cl)c(Cl)c2,-1.3265838030678403
Cc1oc2C=NN(B(O)c2c1)S(=O)(=O)c3ccc(C)cc3,-2.0708798776010995
COc1cc(OC)c(cc1NC(=O)CCc2nn[nH]n2)S(=O)(=O)N3C(C)CCc4ccccc34,-2.12105714105278
CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4,-0.4652074471473264
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN4CCOCC4,1.0066589474352992
OC(=O)COc1ccc(cc1c2ccccc2)C#N,-2.739910056956839
CC1(C)CNC(=O)c2sc(nc2C1)N3CCOCC3,-0.7579081506154621
CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.0031136784016910723
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)C)n2,0.31254013635372
COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2,-1.0087944678738643
NC(=N)c1cc2c(I)cccc2s1,-1.2178663989225327
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCCC4,1.566971722645731
CCN1C2=NC(=O)N(C)C(=O)C2=Cc3ccccc13,-0.91680281821245
CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,-1.1844148899547458
Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C,-2.6897327935051583
CN(c1ccnc(Nc2cc(nc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,1.0401104564030863
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14,0.22054848669230603
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N,1.0902877198547667
CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2,1.533520213677944
CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-],-0.38157867472785895
CC(C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,1.1822793695161806
CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1,-0.8080854140671425
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,0.5968779625799093
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4)CC2,-0.24777263885671125
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,-0.5153847105990067
NC(=O)c1nnn(c1N)c2ccccc2,-1.2178663989225327
NC(=N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N,-2.3050404403756084
Oc1ccccc1OC(=O)c2cccc3ccccc23,1.8429466716299734
COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1,-0.08051509401777637
CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4,-0.7495452733735153
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4,-1.7530905424071237
CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,0.8143127708705243
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45,0.33762876807956044
OC(=O)[C@H](Cc1ccccc1C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.06378933953388288
Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(=O)N,-0.4066673064536992
Cc1ccc2c(c1)c(Sc3ccccc3Cl)c(C)n2CC(=O)O,-0.4066673064536992
CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)N3CCc4ccccc34)nn2,1.4248028095326362
O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2,0.4045317860151344
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2,-0.8331740457929828
COc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,1.8345837943880259
CN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,-0.824811168551036
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,-1.0255202223577577
[O-][N+](=O)c1cccc2C(=O)C(=O)c3ccccc3c12,0.33762876807956044
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(n1)c3ccccc3,0.8812157888060983
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3cccc(Oc4ccccc4)c3)C(=O)NC1=O,0.10346820530505163
CC(Cc1ccccc1)N(C)CC#C,-0.030337830566095902
OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4,-0.2895870250664448
Cc1c(F)cc(cc1c2ccc(cn2)C(=O)NCC(C)(C)C)C(=O)NC3CC3,1.0902877198547667
CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,0.06165381909531809
Cc1nccc(c1Cl)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,-0.1641438664372438
CC(C)Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,1.274271019177595
O=C(Cc1ccccc1)Nc2nccs2,0.253999995660093
COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)N3C=Nc4ccc(cc4C3=O)N5CCN(C)CC5,0.7390468756930038
CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C(=CC1=O)C(F)(F)F,0.47143480395070797
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCCC4)n1)c5cc(CO)ccc5C,1.6756891267910383
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4,1.5084315819521035
OC(=O)c1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.09510532806310507
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,-1.5105671023906684
CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8,1.6756891267910383
Fc1ccc(cc1)S(=O)(=O)Cc2cc(nc(n2)c3ccccn3)N4CCOCC4,-0.50702183335706
C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)NCCCc4ccccc4O1,0.9230301750158318
NC(=N)SCc1ccc(Cl)c(Cl)c1,-0.7662710278574089
CS(=O)(=O)c1ccc(s1)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,0.5550635763701754
Clc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCNCC3,-1.2680436623742128
CC(C)N1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,0.4797976811926549
C[C@@H]1CN([C@@H](CO1)c2ccccc2)c3ccc4OCC(=O)Nc4n3,0.46307192670876146
NC(=O)C1CCN(CC(=O)Nc2ccc3OCOc3c2)CC1,-1.5022042251487218
CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,0.7557726301768973
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3ccc(nc3C)S(=O)(=O)C)c2C,0.504886312918495
OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34,0.46307192670876146
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cn(C)c(C)n4,0.4296204177409745
COc1cc(ccc1OC[C@H](OP(=O)(O)O)C2CC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,-1.8701708237943782
CCCSc1ncccc1C(=O)N2CCCC2c3ccncc3,-0.20595825264697754
Fc1cc(ccc1C2=CCS(=O)(=O)CC2)N3C[C@H](Cn4nncc4F)OC3=O,1.1237392288225536
CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,-0.7160937644057284
Nc1c(nnc2c(cccc12)c3ncccn3)C(=O)NC4CC4,-0.5822877285345807
Nc1c(c(CN2CCOCC2)nn1c3ccc(F)cc3)c4ccccc4,0.11183108254699856
O=C(N1CCOCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,-0.06378933953388288
O=C1Nc2ccccc2C=C1,-0.7328195188896218
CN(C)CCOc1ccccc1Cc2ccccc2,0.2790886273859331
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1,0.33762876807956044
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(C)CC3,-1.585832997568189
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC,0.7557726301768973
CC(C)(C)NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3,0.7474097529349504
NC1CCN(CC1)c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl,-0.8415369230349296
FC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3,0.6972324894832699
Nc1nc2ccccc2n1C(=O)c3ccccc3,-0.5321104650829002
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3,0.18709697772451908
COc1ccc(cc1)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc23,1.2575452646937015
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2,0.33762876807956044
CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(cc2Cl)C(F)(F)F)ccc1Cl,0.6637809805154833
NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4,0.23727424117619952
CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(=O)O)c4)c2c1,-0.7997225368251958
Oc1ccc(cc1)S(=O)(=O)Nc2nccs2,-1.5356557341165087
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCCCC2,-1.084060363051385
O=C1CCOc2cc(COc3ccccc3)ccc12,0.6721438577574299
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3OC)C4=NNC(=O)O4)n5ccc(n5)C(F)(F)F,0.5968779625799093
CCCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-0.17250674367919056
CC(C)CN1C(=O)NC(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4,0.6721438577574299
CNc1c(cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3)C(=O)N,-0.04706358504998939
Cc1c(F)ccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,0.02820231012753112
COc1ccc(c(C)n1)c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5,1.4415285640165296
Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3cccs3,0.4881605584346015
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCCC6,0.9648445612255657
COc1ccc(C=C2SC(=O)NC2=O)cc1OC,-0.858262677518823
O=C(N1CCN(CC1)c2ccccn2)c3cccc(CC4=NNC(=O)c5ccccc45)c3,0.1369197142728386
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4F,-0.18923249816308405
O=C(NC1CCCCC1)c2cccnc2Sc3ccccc3,0.6805067349993764
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)cc1,0.3627173998054005
CCN1CCC[C@H]1CNC(=O)c2cc(Br)cc(OC)c2OC,-0.8331740457929828
COc1ccc(NC(=O)CSc2nnc(C)n2c3ccc(C)cc3)cc1,0.6219665943057494
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O,0.06165381909531809
CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc3cccc(O)c3,0.22054848669230603
CC(=O)Nc1ccc2c(c1)c(cn2CCCO)c3cc(NC4CC4)n5ncc(C#N)c5n3,0.23727424117619952
COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1,-2.254863176923928
CCCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,0.6721438577574299
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)c5nnn[nH]5)c2,-0.6659165009540481
COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC(C)C,1.2157308784839678
COc1cc2c(Nc3cccc(Cl)c3Cl)c(cnc2cc1NCCN(C)C)C(=O)N,1.0150218246772462
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O,-1.5774701203262422
COc1cc(Nc2nccc(Oc3cnc4ccccc4c3)n2)cc(OC)c1OC,1.0150218246772462
Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1,0.7557726301768973
Clc1ccc(cc1)C(=O)\C=C\Sc2nc[nH]n2,0.7557726301768973
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccn4,-0.7495452733735153
Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,0.8394014025963648
CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,1.3411740371131686
COc1ccc(cc1)C(=O)NCc2cn(nn2)c3cc(C)nc4ccc(OC)cc34,1.0902877198547667
COCCN1CCC(Cc2ccc(cc2)C(=O)NCc3cnc(nc3NCC(C)(C)C)C#N)CC1,1.0902877198547667
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccc(F)cc3)C2,0.16200834599867903
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34,-0.50702183335706
Clc1ccc2C(=O)NC(=Nc2c1)c3ccccc3,0.9313930522577787
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4,-0.038700707808042835
O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5,1.46661719574237
CCN(CCN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3,-0.1641438664372438
O[C@@H](CNCCc1ccc(CNCCc2ccccc2)cc1)c3ccc(O)c4NC(=O)Sc34,-0.9084399409705033
Oc1nc2ccccc2c(O)c1c3ccccc3,-1.2262292761644793
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N,-1.0673346085674915
Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCN5CCCC5)cc(OC6CCOCC6)c34,0.33762876807956044
OC(=O)Cc1ccc(cc1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,-0.5822877285345807
C[C@@H](NC(=O)[C@H]1CCCNC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-0.4233930609375927
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4cccnc4,-0.8331740457929828
CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5,0.4212575404990279
ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O,-0.6324649919862612
O[C@H](CNC(=O)c1cn2cc(F)ccc2n1)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.9481188067416723
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3,-0.1808696209211373
COC[C@H](C)Oc1cc(Oc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-1.0422459768416512
Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14,0.02820231012753112
CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cnccc4CN5CCCC5,0.9063044205319383
CS(=O)(=O)c1ccc(cc1)[C@H](CC2CCCC2)C(=O)Nc3nccs3,1.4080770550487427
CN(C)Cc1ccccc1Sc2ccc(C)cc2N,0.33762876807956044
CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1,1.140464983306447
COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,-0.08051509401777637
COc1cc(ccc1Cn2cnc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,-1.084060363051385
CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2,-1.176052012712799
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4)cc1Cl,-0.5822877285345807
O=S(=O)(Nc1cccnc1)c2ccccc2,-1.1342376265030654
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1,1.767680776452452
O=C(CN1CCOCC1)Nc2c(cnn2c3ccccc3)C#N,-1.4185754527292542
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3cccnc3C)c2C,1.3411740371131686
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.5885150853379624
Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O,-0.17250674367919056
FC(F)(F)c1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.6219665943057494
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4,0.504886312918495
COc1cccc(c1)C(=O)NCCCOc2cccc3ccc(N)nc23,0.22054848669230603
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5CC[C@@H](O)C5,-0.4066673064536992
Nc1ccccc1NC(=O)c2ccc(cc2)c3nccs3,0.08674245082115814
O=C(Nc1ccncc1)c2cccc3ccccc23,0.7557726301768973
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C,-0.4150301836956459
CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2,-1.334946680309787
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,0.23727424117619952
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1,0.320903013595667
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C,0.01147655564363763
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(CN(C)C)ccc12)c3ccccc3)c4ccccc4,0.46307192670876146
CCN(CC)c1ccc2C=C(C(=O)O)C(=O)Oc2c1,-2.003976859665526
C[C@@H](NC1=CC(=O)CNC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.24563711841814648
Cc1ccc(cc1)c2c[nH]nn2,0.320903013595667
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,0.41289466325708096
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3)C2,-0.45684456990537964
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,1.0150218246772462
CN(c1ccnc(Nc2cc(OC3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C,1.2575452646937015
O[C@@H](CNCCc1cccc(CNCCCc2ccccc2)c1)c3ccc(O)c4NC(=O)Sc34,-0.9084399409705033
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CN3CCCCC3)cc2,-0.3732157974859122
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3C(=O)CCC3=O)C(=O)C(F)(F)F,-1.0338830995997044
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2nccc3ccccc23)c4sc(O)nc14,0.12855683703089205
O=S(=O)(Cc1cc(nc(n1)c2ccccn2)N3CCOCC3)c4ccccc4,-0.7160937644057284
COc1ccc(cc1OC)C(C)NC(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34,-0.3314014112761785
Cc1ccc(cc1)c2nnc(N3CCN(CC3)C(=O)c4occc4)c5ccccc25,1.3244482826292752
COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.1703712232406256
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,-1.4687527161809348
COc1cnc(nc1N(C)C)c2ccccn2,-0.24777263885671125
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3,-0.021974953324149345
FC(F)(F)Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-0.31467565679228504
Clc1ccc(cc1)C2(CCCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,1.274271019177595
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,-2.948981988005507
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3cc(C)nc4ccccc34,0.5717893308540689
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4c[nH]cn4,0.5132491901604419
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3,-0.9920687133899707
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,-2.221411667956141
Nc1nnc(Cc2ccc(Cl)cc2)s1,0.12019395978894512
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1,-1.552381488600402
CCN1C(=O)C=Cc2cc(COc3cc(F)cc(c3)C4(CCOCC4)OC)ccc12,1.4164399322906895
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F,0.49652343567654844
Cc1cc(ccn1)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,-0.4986589561151132
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(cc2)c3ocnc3)c4ccccc4,-1.167689135470852
C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c3cc4c(cn(C)c4cc3Cl)C(=O)C(=O)N(C)C,1.1739164922742342
CN(C1CCCCC1)C(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4,-0.4233930609375927
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2,0.18709697772451908
OC(=O)Cc1csc(n1)c2ccc(Cl)cc2,-2.0207026141494193
Cn1c(CN2CCN(CC2)c3ccccc3)nc4ccccc14,0.7641355074188438
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(F)cc3)n2,1.1906422467581277
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3c4ccccc4Oc5ccccc35,0.9815703157094592
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O,-2.882078970069933
Cc1nccn1CCC(C(=O)N)(c2ccccc2)c3ccccc3,-0.33976428851812523
COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,0.253999995660093
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F,-3.091150901118602
Clc1cccc(Cl)c1c2nnc3cccc(Cl)n23,0.38780603153124094
O=C(CSc1ccccc1)N2CCN(CC2)c3ccccc3,0.8394014025963648
CN1CCC(CC1)NC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2,-1.0004315906319174
COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1,0.29581438186982656
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C#N)C(=O)C2,0.22054848669230603
Nc1ccc(cn1)C(=O)Nc2cccc(c2)c3nc(N4CCOCC4)c5oc6ncccc6c5n3,1.0401104564030863
Cc1cc(Nc2ccc(F)cc2)nc(N)n1,-0.09724084850166986
FC(F)(F)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.6756891267910383
Oc1ccc2C(=O)N(C(=O)c2c1)c3ccccc3,0.08674245082115814
NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)\C(=N\O)\N)cc1,-2.547563880392064
CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-2.4973866169403833
CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,-1.4854784706648283
CN(C)CCCN1c2ccccc2Sc3ccccc13,0.3041772591117735
Cc1cc(C)n(n1)c2cccc(Cl)c2C#N,0.6721438577574299
CN1C(=O)C=C(CCc2ccc3cc[nH]c3c2)N=C1N,-0.08051509401777637
Cc1c(c2c(NS(=O)(=O)C)cccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,-2.5308381259081703
CC(C)(C)OC(=O)N1CCN(CC1)c2cnc(OCc3ccc(cc3)S(=O)(=O)C)cn2,1.0066589474352992
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC(C4CC4)C(F)(F)F)nc23,-0.30631277955033825
CN1C(=O)c2c(onc2c3ccccc3)C=C1c4ccncc4,0.345991645321507
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3F)C2,0.2623628729020396
Clc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5,0.6721438577574299
COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,-1.6694617699876564
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCN(CC2)C3CCN(C)CC3,-2.1712344045044607
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4,-0.9586172044221838
Cc1ccc(NC(=O)C=C)cc1,0.04492806461142461
COc1ccc(nc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,0.08674245082115814
Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14,0.7724983846607908
CN1SC(=NC1=O)NC(=O)c2ccccc2,-0.8917141864866099
Cc1ccc2c(c1)c([S+]([O-])c3ccc(Cl)cc3)c(C)n2CC(=O)O,-1.7949049286168577
c1ccc2ncncc2c1,-1.0004315906319174
Oc1nnc(Cc2cccc(c2)C(=O)N3CCOCC3)c4ccccc14,-1.0004315906319174
Nc1nc(Nc2ccc(F)c(Cl)c2)c3nc[nH]c3n1,0.46307192670876146
Clc1ccc(N2CCN(CC2)C(=O)COCc3cscn3)c(Cl)c1,0.7306839984510569
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2,0.6721438577574299
CN1CCN(CC1)c2ncnc3c2sc4nc(C)cc(C)c34,0.8394014025963648
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C5CC5,0.7557726301768973
COc1ccc(cc1Oc2cccc(Cl)c2)S(=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O,0.44634617222486794
Nc1ccc(cc1)C2(CCCCC2)c3ccc(N)cc3,0.8394014025963648
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)c3ccccc3,-1.1509633809869588
Cc1ccc(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1C(=O)Nc3cccnc3,0.5299749446443354
COc1ccc2COC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.4185754527292542
Fc1ccc2cn[nH]c2c1,0.08674245082115814
Nc1nc(O)cc(n1)c2ccc(O)cc2,-0.9586172044221838
C[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5,-2.0457912458752596
CC(C)C[C@H](CO)Nc1nc(SCc2cccc(c2)C#N)nc3nc(N)sc13,1.4248028095326362
O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1,0.538337821886282
COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2NC1=O,0.24563711841814648
NC(Cc1ccccc1)c2ccccc2,-0.7328195188896218
Oc1ccc(CCNCCCS(=O)(=O)NCCSCCc2ccccc2)c3sc(O)nc13,-0.35649004300201875
CONC(=O)c1cnc(s1)N2CCC(CC2)NC(=O)c3[nH]c(C)c(Cl)c3Cl,0.7557726301768973
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2Br,1.08192484261282
COc1ccc(CC(=O)NC(N\C(=N\C#N)\Nc2ccccc2C)C(C)(C)C)cc1OC,0.23727424117619952
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#C)c3cc(Cl)ccc3Cl)cc1,0.8394014025963648
CC(=O)C1=CN(Cc2ccccc2)C(=O)N(Cc3ccc(F)cc3)C1=O,0.8394014025963648
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1,-2.246500299681981
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cccn34)N5CCN(CC5)C(=O)C,1.0902877198547667
O=C1N=C2C(=C1C#N)c3ccc(N4CCSCC4)c5cccc2c35,0.8561271570802582
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3CO)c(OC)c1,-0.6910051326798882
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],-0.8749884320027165
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],-0.08051509401777637
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,-0.5822877285345807
CCC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccncc4,-1.334946680309787
Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1,0.504886312918495
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6ncnn6C,1.3411740371131686
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.075697485809438
OC1CCN(CC1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3,1.1739164922742342
CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O,0.7306839984510569
Fc1ccccc1COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4,1.3829884233229026
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(c3ccccc3)c4ccccc4)C(=O)OC,0.18709697772451908
Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4,0.9313930522577787
Cn1cnc2cc(cnc12)C#Cc3ccccc3,1.0902877198547667
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3[nH]c(N)nc13,0.8561271570802582
NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2,0.18709697772451908
CCN(C1CCN(CCC(N2CCN(CC2)c3cccc(F)c3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,0.8477642798383113
CC(N)COc1c(C)cccc1C,-1.3182209258258935
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)c5nn[nH]n5)cc1Cl,-0.5571990968087404
COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3,0.605240839821856
CC[C@H](NC(=O)c1c(CS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,0.8812157888060983
COc1ccc(cc1)c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2,-0.6993680099218349
O=C(NCCN1CCCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.16200834599867903
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl,1.46661719574237
Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F,1.4248028095326362
CCCCCCN1CC[C@@]2(C)[C@@H](C)C1Cc3ccc(O)cc23,0.253999995660093
Cc1ccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)cc1,0.6805067349993764
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccccc3,-0.9669800816641305
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,1.0233847019191928
N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccncc4,-0.5321104650829002
Oc1ccc(cc1)c2csc(n2)c3ccc(O)cc3,1.2575452646937015
O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3COc4ccccc4,0.4212575404990279
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C#N,-1.4018496982453608
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3snc(C)c3C(=O)N2Cc4ccccc4,-0.49029607887316645
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)C(F)(F)F,0.7306839984510569
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Cl)ccc12)c3ccccc3)c4ccccc4,0.7306839984510569
CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(NC4CC4)n5ncc(C#N)c5n3,-2.564289634875957
Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O,1.3829884233229026
OCCN1CCN(Cc2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1,0.6136037170638028
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5N=CC(=O)NC5=O,-0.08051509401777637
COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1,1.1070134743386602
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,-2.1126942638108335
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccc(cc5)C#N)ccc4C,0.44634617222486794
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24,-1.8367193148265912
CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCCCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O,-0.30631277955033825
ON=Cc1oc(cc1)[N+](=O)[O-],-0.7411823961315686
O[C@H](CNC(=O)c1n[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.6303294715476964
Clc1ccc(CC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.5906506057765274
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5,1.7593178992105054
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.6993680099218349
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2,0.195459854966466
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccsc3)c4ccccc4,0.38780603153124094
CC(C)NCC(O)COc1ccccc1OCC=C,-1.6694617699876564
O[C@@H](CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,0.08674245082115814
COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1,-0.9920687133899707
NC(=O)c1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,-1.6025587520520825
CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1,0.44634617222486794
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,0.7139582439671633
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4,0.9230301750158318
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4,0.253999995660093
CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,-0.256135516098658
Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4cccc(Cl)c4)cc12)c5ccc(F)cc5,0.253999995660093
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N)ncc2F,0.4212575404990279
[O-][n+]1cc(ccc1Cl)C(=O)Nc2ccc(F)cc2,-0.6826422554379415
CCS(=O)(=O)c1ccc(cc1)c2cc(Cl)ccc2OCC(=O)O,-2.4890237396984363
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccc(F)cc34)c2C(=O)N5CC[C@@H](O)C5,-0.20595825264697754
Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,0.07837957357921159
[O-][S+](c1ccccc1)c2ccc3nnnn3n2,-1.176052012712799
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,0.05329094185337117
NC1=NC(Nc2cccc(F)c12)c3cccs3,-1.075697485809438
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,-0.24777263885671125
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4oc5ccccc5n4,0.228911363934253
O[C@@H](CNCCOCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.142600503745012
COc1cc(ccc1C2CC2)N3CCN([C@H](C)C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.08192484261282
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2,-1.27640653961616
CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O,-1.0506088540835978
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ccccc4,-0.17250674367919056
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23,1.5000687047101569
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-1.1844148899547458
Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4,-0.8498998002768763
COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC,0.8310385253544178
CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cccnc3)CC2)c4cccc(NC(=O)C5CCC5)c4,0.8979415432899918
C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O,0.7557726301768973
O=C1CCOc2nc(OCc3ccccc3)ccc12,0.7557726301768973
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4,-0.4986589561151132
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4occc4,-0.10560372574361679
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,0.14528259151478554
C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,-0.9753429589060773
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,1.0484733336450331
O[C@H](CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,1.2324566329678612
CN(c1cccc(CO)c1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.33762876807956044
NC1=NN(CC1)c2cccc(c2)C(F)(F)F,0.29581438186982656
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,0.2790886273859331
Clc1ccc(cc1)C2(CCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,0.8394014025963648
Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4occc4,0.6721438577574299
C(Sc1nc2cccnc2[nH]1)c3ccccc3,0.8561271570802582
OC(=O)CCCCn1nnc(n1)c2ccc(cc2)C(=O)N3CCC(CC3)N4CCC(CC4)Oc5ccc(Cl)c(Cl)c5,-0.4986589561151132
Cc1cc(NC(=O)c2ccccc2)n[nH]1,-0.3732157974859122
O=C1N(C(=Nc2c1cnn2c3ccccc3)c4occc4)c5ccccc5,0.9146672977738852
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,1.274271019177595
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O,-1.7280019106812836
CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c2ccccc2,-0.7495452733735153
CC1=NC(=C(NC1=O)c2ccccc2)c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccccc56)cc3,1.3411740371131686
CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,0.4212575404990279
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC45CC6CC(CC(C6)C4)C5)nc23,1.1571907377903405
CCNC(=O)Nc1nc2cc(ccc2[nH]1)c3cccnc3,0.12019395978894512
CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1,-0.8331740457929828
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N,0.08674245082115814
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,0.1536454687567321
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4,0.5717893308540689
COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)cc1,-1.117511872019172
COCCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,1.0150218246772462
Cc1nc(CSc2ccc(Cl)cc2)cc(n1)N3CCOCC3,0.9899331929514058
CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24,0.23727424117619952
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O,0.41289466325708096
Cc1c(c2ccc(O)cc2)n(C)c3ccc(O)cc13,1.3411740371131686
Cc1c(Sc2ccc(Cl)cc2)c3ccc(cc3n1CC(=O)O)S(=O)(=O)C,-1.176052012712799
CN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2,-0.3314014112761785
CC(C)c1nnc2ccc(cn12)c3ocnc3c4cc(F)ccc4F,0.20382273220841257
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,-2.4472093534887027
COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,1.4248028095326362
COc1cc2c3N([C@H](C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C,0.7975870163866309
Clc1ccc(CN(Cc2ccc(Cl)cc2)c3nn[nH]n3)cc1,0.4547090494668149
Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4,0.5299749446443354
C[C@@H]1CN(Cc2oc(nn2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)C[C@H](C)O1,1.51679445919405
COc1cccc(c1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,-0.31467565679228504
Oc1nc2cc(Cl)cc(Cl)c2c(O)c1c3ccccc3,-0.4986589561151132
COc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4,0.12855683703089205
CCNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,0.03656518736947805
Cc1c(Sc2ccc(Cl)cc2)c3cccc(Cl)c3n1CC(=O)O,-0.1641438664372438
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c3ncc(OCc4ccc(cc4)S(=O)(=O)C)cn3,1.0066589474352992
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccn(C)c3C(=O)N2Cc4ccccc4,-0.3314014112761785
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13,0.9313930522577787
NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.8415369230349296
OC(=O)[C@@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.253999995660093
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,0.0031136784016910723
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1,0.33762876807956044
NC1(CCC1)c2ccc(cc2)c3ncc4cnccc4c3c5ccccc5,0.0031136784016910723
Nc1n[nH]c2ncc3CCCCCCc3c12,0.28745150462788
C(=C\c1c(nc2sccn12)c3ccccc3)/c4ccncn4,1.0066589474352992
O=C(NCCSCc1ccccc1)c2ccccc2,0.9230301750158318
COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(Cl)cc3)c1,0.5216120674023884
C[C@@H](C(=O)NCCN1CCCC1)c2ccc(OS(=O)(=O)C(F)(F)F)cc2,-0.4652074471473264
CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5,-1.585832997568189
N[C@@H](Cc1cccs1)C(=O)N[C@@]2(C[C@@H]2c3ccccc3)C#N,-0.7495452733735153
CC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,0.2623628729020396
CC(C)[C@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4,0.5717893308540689
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,1.6756891267910383
CC(C)NC[C@@H](O)COc1cccc2ccccc12,-0.8917141864866099
CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,-0.791359659583249
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2,-2.0123397369074727
COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.01147655564363763
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,0.2790886273859331
COc1ccc(CNCc2ccc(cc2)c3cc(C(=O)N)c(NC(=O)N)s3)cc1,0.29581438186982656
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N,-0.23940976161476452
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2ccc(F)cc2)c3sc(O)nc13,-0.5237475878409534
O=C1C=C(OCc2ccccc2)C=CN1c3ccc4c(cnn4CCN5CCCC5)c3,-0.1641438664372438
Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(=O)O)cc3,0.8728529115641517
NC1(CCC1)c2ccc(cc2)c3ncc4nccn4c3c5ccccc5,-0.7495452733735153
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc(cs4)c5ccccc5,1.0902877198547667
CC(=O)Nc1nc(N)n(n1)c2ccccc2,-2.003976859665526
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C(F)(F)F,-0.7746339050993556
CCOc1ccc2nc(N)sc2c1,0.1703712232406256
CCCNC[C@H](O)COc1ccccc1C(=O)CCc2ccccc2,-0.4233930609375927
Fc1ccc(Oc2cc(F)c(cc2F)S(=O)(=O)Nc3ncc(Cl)s3)c(c1)c4cn[nH]c4,0.4212575404990279
Cc1c(Cl)ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)c1Cl,0.7975870163866309
COc1ccccc1CNC(=O)NS(=O)(=O)c2ccc(Cl)cc2,-1.109148994777225
O=C1CCOc2nc(\C=C\c3ccccc3)ccc12,0.8394014025963648
O=C(Nc1cccnc1C(=O)NCC2CCOCC2)c3cccc4ccccc34,1.8429466716299734
COc1ccc(cc1)c2cc(O)nc(N)n2,-0.5655619740506872
CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5c4,1.5920603543715706
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(c(F)c3)S(=O)(=O)C,0.6721438577574299
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4c[nH]c(C)n4,0.6470552260315898
NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4,-0.91680281821245
Clc1ccccc1NC(=O)c2cc[nH]n2,0.320903013595667
CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O,1.3411740371131686
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,0.02820231012753112
O=C(CC1CCCCCC1)Nc2cccc3C(=O)N(C=Cc23)[C@H]4CCNC4,-0.8749884320027165
Cc1cc(C)cc(c1)c2[nH]c3ccc(cc3c2CCNCCCCc4ccncc4)C(C)(C)C(=O)N5C6CCC5CC6,1.7593178992105054
OC(=O)CCC(=O)N1CCC(CC1)c2onc(n2)c3cccs3,-2.898804724553827
COc1cc(O)cc2OC=C(C(=O)c12)c3ccc(O)cc3,-0.1641438664372438
Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1CC(=O)O,0.5634264536121224
COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c2ccc(Br)cc2,1.0066589474352992
COc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O,0.4797976811926549
OC(=O)[C@H](N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,-0.04706358504998939
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C,1.1488278605483937
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1,-1.962162473455792
OC(=O)C(N1CCO[C@@H](CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4,-0.4066673064536992
CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O,1.0401104564030863
C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3)c12)c4ccc(cc4)C(=O)O,-0.6073763602604209
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,-0.9000770637285566
FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F,0.5885150853379624
CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.504886312918495
CC(=O)N1CCOc2nc(OCc3ccccc3)ccc12,0.1703712232406256
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C,-1.4102125754873076
OC(=O)COc1ccc(Cl)cc1c2cccc(c2)C#N,-2.0457912458752596
COCc1ccoc1C(=O)N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)c3ccc(OC)cc3OC,-0.1808696209211373
CSc1nc(nn1Cc2ccccc2)c3ccccc3,1.3662626688390092
CN(C1CCN(Cc2ccc(cc2)c3noc(C)n3)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,-0.08051509401777637
O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34,0.8477642798383113
COc1cc(\C=C/2\SC(=O)NC2=O)cc(OC)c1O,-1.2178663989225327
OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.30631277955033825
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cnc(c3)C#N,-0.5739248512926339
OC(=O)[C@H](Cc1ccccc1F)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.320903013595667
Oc1ccc(CCc2ccc(O)cc2)cc1,0.9230301750158318
CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(cc23)C(F)(F)F)cc1,-1.5941958748101357
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-1.0255202223577577
Cc1cc(C)cc(c1)c2[nH]c3ccccc3c2CCNCCCCc4ccncc4,0.9230301750158318
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(cc4)S(=O)(=O)C,-1.0004315906319174
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCCCC4)s3,0.5216120674023884
C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-2.0541541231172067
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Oc3cccc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,0.5634264536121224
CNC(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2,-1.2513179078903196
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4cccnc4)cc1,0.7641355074188438
CC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-1.4520269616970414
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F,0.6554181032735363
Nc1nc(nc2c1nc(O)n2Cc3ccccc3)c4ccccc4,1.6422376178232514
Oc1ccc(cc1)c2ccc3cc(O)ccc3n2,0.7557726301768973
O=C1Nc2ccccc2C(=O)C=C1,-0.983705836148024
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC,1.2324566329678612
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,1.0066589474352992
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O,-0.4986589561151132
OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2,0.538337821886282
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO,1.140464983306447
[O-][N+](=O)c1ccc2C(=O)C(=O)c3ccccc3c2c1,0.3041772591117735
CSc1ncccc1C(=O)NCC2CCCCC2,0.6136037170638028
CN1C(=O)c2c(onc2c3ccncc3)C=C1c4ccccc4,0.8143127708705243
NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,0.5968779625799093
OCCN1C=Cc2c(NC(=O)Cc3ccc(Cl)c(c3)C(F)(F)F)cccc2C1=O,0.9732074384675122
Cn1cc(cc1C=O)C(=O)CCCCOc2ccc(cc2)C(=O)O,-1.7196390334393368
CC(C)N1CCN[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,-0.23104688437281776
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2,0.538337821886282
C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc3ccccc3,-0.5655619740506872
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,1.0902877198547667
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc3ccccc3,-1.2513179078903196
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccncc4)C3=O,-1.970525350697739
COCCOc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4,0.03656518736947805
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,-0.6324649919862612
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(cc3)S(=O)(=O)C,0.5717893308540689
CCN1C(=O)NC(C1=O)c2ccccc2,-1.0004315906319174
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13,1.0484733336450331
CC(C)NCC(O)COc1nccs1,-2.6479184072954247
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5,0.7055953667252168
Clc1cc(Cl)cc(NC(=O)NCC2(CCN(CC3CC3)CC2)c4ccc(cc4)c5cccc(c5)C#N)c1,0.9815703157094592
CCCc1c(cnn1c2ccccc2)C(=O)Nc3ccc(F)cc3C,1.4164399322906895
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccncc2)C(F)(F)F,-0.038700707808042835
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,-1.8199935603426975
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occn4,-0.8833513092446632
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C,-2.296677563133662
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,-0.91680281821245
Cc1ccccc1Nc2ncnc3ccccc23,0.5467006991282288
Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N,-1.7112761561973902
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,-1.585832997568189
Oc1ccc(cc1)c2cnc3ccccc3n2,0.9230301750158318
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,1.0902877198547667
S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3,0.08674245082115814
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,0.5885150853379624
CN1CCN(CC1)c2cc3c(Nc4ccc(F)cc4F)c(cnc3cc2F)C(=O)N,0.3627173998054005
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45,-0.8666255547607697
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3ncc(C)nc13,1.0902877198547667
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,0.0031136784016910723
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(F)c2,-0.8331740457929828
OC(=O)[C@H](Cc1ccc(cc1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.021974953324149345
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2CCC(=O)O)C(F)(F)F,-1.2011406444386392
COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.4233930609375927
NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.9084399409705033
Clc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)c3ccccc3,-0.8833513092446632
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,1.5000687047101569
CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2,-1.3683981892775738
Cc1ccc(cc1)n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C,0.253999995660093
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC4)C(=O)O)c2,-0.7495452733735153
COc1ccccc1C(=O)Nc2nc3ccccc3[nH]2,0.5885150853379624
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(cc3)[N+](=O)[O-],0.8728529115641517
Fc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6972324894832699
CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3,0.4212575404990279
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6C)C#N)c3C1=O,1.7927694081782923
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccncc4,-1.1927777671966924
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C,-0.49029607887316645
CCn1c2ccccc2c3cc(NC(=O)C)ccc13,1.0902877198547667
COC(=O)CCCCCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.33762876807956044
CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,0.08674245082115814
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C(=O)NC1=O,-0.06378933953388288
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@H](C4)N(C)C)ncc2F,0.1369197142728386
CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)cc1,0.253999995660093
ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c3ccc4ccccc4c3,0.8644900343222048
CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1,-1.4185754527292542
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3Cl,-0.91680281821245
CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCCC3)c(Cc4ccccc4C(F)(F)F)sc12,1.6255118633393575
CC(C)(NC(=O)c1sccc1Oc2ccc(F)cc2[N+](=O)[O-])C#C,0.6721438577574299
CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3,-1.2513179078903196
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)N)CC3,0.4212575404990279
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2,-2.0207026141494193
COc1ccnc(CSc2nc3ccccc3[nH]2)c1,0.5801522080960159
NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1,-0.23104688437281776
Nc1ccc2cccc(Nc3ncccn3)c2n1,0.4212575404990279
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(cc4)C(=O)N5CCOCC5,0.4797976811926549
CCN(CC)CCOC(=O)c1ccc(N)cc1,-1.8367193148265912
O=C1C=C(C=CN1c2ccc3c(cnn3CCN4CCCC4)c2)c5ccccc5,-0.4986589561151132
CN(CCN(C)C(=O)CCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.32926589083761354
CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(O)ccc12,-2.087605632084993
CNC(=O)c1cc(sc1NC(=O)N)c2ccccc2,0.8310385253544178
Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1,1.2575452646937015
COc1cccc(c1)C(=O)N2CCC(CC2)N3C(=O)Nc4ccccc34,0.379443154289294
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(O)c1,-1.1927777671966924
Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,-0.23104688437281776
CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)O)c3)c2n1,-1.7196390334393368
CN1CCC[C@H]1c2ccccn2,-1.4687527161809348
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O,-1.167689135470852
COc1cc(OC)c(cc1NC(=S)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.706458547989052
Fc1ccc(cc1F)C(=O)Nc2ccc(Cl)nc2,0.9313930522577787
NC(=O)c1cccnc1Oc2ccccc2,-0.8917141864866099
CN1CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N,-1.9203480872460585
CN(C)C(=O)N[C@@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1,-1.8952594555202182
SC1=Nc2[nH]cnc2C(=O)N1,-3.074425146634708
CN1CC(c2ccc(Cl)cc2)c3ccccc3C1,1.2073680012420211
CCOC(=O)C1(CCCN(CC2CC2)C1)c3cccc(O)c3,-0.256135516098658
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)C5CC5)ccc4C,-0.021974953324149345
C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OCC4CC45CC5)nc23,1.240819510209808
CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N)cc1F,0.5634264536121224
COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c3ccc(C)cc3)cc1OCCN(C)C,-0.43175593817953944
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Br)ccc12)c3ccccc3)c4ccccc4,0.8226756481124713
CCc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N,1.0902877198547667
Brc1ccc(s1)N2C[C@@]3(CN4CCC3CC4)OC2=O,-0.1641438664372438
O=C1C(=O)c2cccnc2c3ccccc13,-0.26449839334060476
Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4,0.253999995660093
COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1,1.4248028095326362
CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,-0.5488362195667936
CS(=O)(=O)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,-0.5822877285345807
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24,1.1739164922742342
CS(=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N,-1.27640653961616
CNc1c(Br)cnc2[nH]c(nc12)c3ccnc(N)c3,0.5299749446443354
CN1CCC(CC1)n2cc(cn2)c3cnc(N)c(c3)c4oc5cc(F)ccc5n4,0.9648445612255657
O=C1CCOc2nc(ccc12)C#CC3CCCCC3,0.9230301750158318
Cc1c(Sc2ccc(Cl)cc2)c3c(C#N)c(Cl)ccc3n1CC(=O)O,-0.4986589561151132
Nc1ccc(OCCc2ccccc2)cc1,0.4296204177409745
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,0.228911363934253
CCOC(=O)c1ccc(OCCC2CN(C2)c3ccc(C)nn3)cc1,0.8561271570802582
O=S(=O)(Cc1ccccc1)NCC(N2CCCCCC2)c3ccccc3,0.5299749446443354
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O,-0.8415369230349296
COc1ccc2NC(=O)C(NC(=O)c3ccccc3OC)N=C(c4ccccc4)c2c1,1.3411740371131686
CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,-0.19759537540503078
CC(=O)c1ccc(nc1)N2CCN(CC2)S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C,0.01147655564363763
O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3,0.08674245082115814
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,1.3411740371131686
Cn1cncc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56,0.8059498936285777
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1,0.6721438577574299
C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F,0.7557726301768973
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C,1.1822793695161806
O\N=C\1/C(=O)N(Cc2ccccc2[N+](=O)[O-])c3ccccc13,-0.10560372574361679
COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1,-0.34812716576007197
CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,-1.4102125754873076
COc1cc2ncc(C(=O)N)c(Nc3cc(F)ccc3F)c2cc1OC,0.5885150853379624
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc2ccc(F)cc2F,-0.22268400713087103
CC(=O)c1noc(C)c1C(=O)Nc2nccs2,-0.21432112988892427
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(O)cc4,0.9230301750158318
O=C(Nc1cccc(c1)c2nnn[nH]2)c3cccc4[nH]cnc34,-1.8785337010363248
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1,1.4833429502262634
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,-0.4150301836956459
CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,0.22054848669230603
C(Nc1nc2ccccc2[nH]1)c3ccccc3,0.47143480395070797
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)C#N)c3C1=O,1.2324566329678612
CC(NC(=O)c1cc(O)nc2ccccc12)c3ccccc3,0.0031136784016910723
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F,-1.5774701203262422
CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2,0.49652343567654844
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(CO)CO,0.7557726301768973
CN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,-0.4150301836956459
CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N,0.08674245082115814
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4,-0.9418914499382902
C1Cc2ccccc2CN1c3ccncc3,-0.6659165009540481
Nc1nc(Nc2cccc(Br)c2)c3nc[nH]c3n1,0.7055953667252168
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCCN(C)CC4)ncc2F,-0.14741811195335033
ONC(=O)Cc1ccc(Oc2ccccc2)cc1,-0.13905523471140377
OC(=O)c1[nH]c2ccccc2c1CC(=O)Nc3cccc(c3)C(F)(F)F,-0.7244566416476751
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4,0.5885150853379624
CC(N(O)C(=O)N)c1cc2ccccc2s1,-0.12232948022751028
CNC(=O)c1snnc1c2ccccc2,-0.8080854140671425
Nc1cc(nc2ccccc12)c3ccccc3,0.0031136784016910723
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,0.6470552260315898
CN(Cc1ccc(Cl)cc1)C(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34,0.504886312918495
NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccc(cc3)C#N,-1.3265838030678403
COc1cccc2[nH]ncc12,-0.08051509401777637
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1,0.03656518736947805
CNC(=O)c1cccc(NC(=O)Nc2cccc(c2)C#N)c1CN3CCC(Cc4ccc(F)cc4)CC3,1.4833429502262634
CCOc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,-0.08051509401777637
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4CCOc34)n2)c1,0.6721438577574299
COc1c2OC(=O)C=Cc2cc3ccoc13,-0.18923249816308405
Clc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,0.3627173998054005
c1ccc(cc1)c2c[nH]c(n2)c3ccccc3,1.3411740371131686
C1NC(Cc2ccccc12)c3ccccc3,-0.24777263885671125
Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nc(cs2)c3sccc3Cl,-0.07215221677582981
COc1cc(CCc2cc(Nc3ccnc(NCc4onc(C)c4)n3)n[nH]2)cc(OC)c1,0.7557726301768973
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,1.1655536150322872
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)C(F)(F)F,0.05329094185337117
FC(F)(F)c1nn(cc1C(=O)NCCNC(=O)c2ccc(Cl)cn2)c3ccccc3,1.3411740371131686
O=C(Cc1cccc2ccccc12)Nc3ccccc3,1.4248028095326362
CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,1.2240937557259146
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F,-0.2979499023083915
COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC,1.5418830909198904
Cc1ccc2c(c1)c(Sc3ccc(cc3)S(=O)(=O)C)c(C)n2CC(=O)O,-1.903622332762165
N#CCc1c[nH]c2ccc(OCc3ccccc3)cc12,1.2659081419356482
C(CCCCNc1cc(nc2ccccc12)c3ccccc3)CCCNc4cc(nc5ccccc45)c6ccccc6,0.06165381909531809
FC1(F)Oc2ccc(\C=C\3/SC(=O)NC3=O)cc2O1,0.504886312918495
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(=O)O)c3C#N,0.253999995660093
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,-0.22268400713087103
O=C1CCCCCN1,-1.903622332762165
CC1(C)CC(=O)c2c(N)c3ccccc3nc2C1,0.6721438577574299
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O,-0.3732157974859122
CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4,1.433165686774583
Fc1ccc(NC(=O)c2cccnc2Oc3ccccc3)cc1,0.8310385253544178
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,-1.0004315906319174
Nc1cccc2C(=O)C(=O)c3ccccc3c12,0.09510532806310507
Brc1ccccc1NC(=O)Nc2ccc(C#N)c3[nH]nnc23,-0.4652074471473264
COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4,1.1739164922742342
CN(C1CCN(Cc2nc3CCCCc3s2)CC1)C(=O)Cc4ccc(cc4)n5cnnn5,0.253999995660093
CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O,-0.38994155196980573
Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1Cl,1.7258663902427185
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,1.3829884233229026
OC1CS(=O)(=O)CC1N2CCC(CC2)c3ccccc3,-0.6659165009540481
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,-1.962162473455792
Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3,0.379443154289294
COc1ccc(NC(=O)c2ccc(c(C)c2)c3ccncc3)cc1N4CCN(C)CC4,0.3041772591117735
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,-0.12232948022751028
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2c4ccccc4,-0.43175593817953944
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N,0.9230301750158318
O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4,-0.005249198840255857
CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12,0.33762876807956044
NC(=O)C1=CN(Cc2ccc(Cl)cc2Cl)C(=O)C=C1,0.1369197142728386
CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2,0.5968779625799093
FC(F)(F)c1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,1.5586088454037836
Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,0.29581438186982656
Oc1cccc(c1)c2nc3ccc(O)cc3s2,1.2575452646937015
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1.767680776452452
Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.1655536150322872
CCn1c2ccccc2c3cc(NC(=O)CN(C)C)ccc13,0.8394014025963648
CS(=O)(=O)Cc1cc(nc(n1)c2cccc3cc[nH]c23)N4CCOCC4,0.504886312918495
OCCCNc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1,0.9146672977738852
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(CCC(=O)Nc4ccccc4F)CC3,0.47143480395070797
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4,1.1739164922742342
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2,0.8979415432899918
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N(C)C)ccc3Cl)c2cc1OC,1.7258663902427185
COc1ccc(cc1)c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2,-0.5404733423248469
Cc1cc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,0.28745150462788
OCCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2,0.6554181032735363
CO[C@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,0.6721438577574299
O=C(N1CCCCC1)c2scc3CCCCc23,0.8059498936285777
O=C1C=COc2cc(OCc3ccccc3)ccc12,0.9481188067416723
Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1,0.17873410048257252
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4,0.228911363934253
CN1CCC[C@H]1CCN2CCCc3cc(NC(=N)c4cccs4)ccc23,-1.5272928568745618
CCOc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3,-0.28122414782449806
Fc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.084060363051385
NC1(CCC1)c2ccc(cc2)c3c(ccn4ncnc34)c5ccccc5,-0.4150301836956459
COc1cc(CO)cc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.6721438577574299
O=C(NCCCCc1ccccc1)c2ccccc2,1.3411740371131686
CC(=O)N1CCN(CCOc2ccc(cc2)C3(O)CCN(CC3)c4ccc5nnc(n5n4)C(F)(F)F)CC1,0.0031136784016910723
Cc1nocc1C(=O)Nc2ccc(c(N)n2)c3ccccc3OC(F)(F)F,1.2575452646937015
OC(=O)CCCS(=O)(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-1.2847694168581063
Nc1ncnc2c1ncn2Cc3ccccc3,-0.5571990968087404
O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3,0.6136037170638028
CC(=O)C1=Cc2ccc(O)cc2OC1=O,-1.109148994777225
Clc1ccc2[nH]ccc2c1,0.9063044205319383
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3ccccc3)N4CCOCC4,0.33762876807956044
C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-0.9335285726963435
C1CN2CCC1C(=C2)c3oc4ccccc4c3,0.32926589083761354
CC(=O)Nc1ccc2CCN(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.9230301750158318
CN1SC(=O)c2cc(ccc12)S(=O)(=O)N,-1.585832997568189
COc1cc2ncc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1OC,0.8059498936285777
CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,0.1703712232406256
Clc1ccc(cc1)C(N2CCNCC2)c3ccccc3,-0.21432112988892427
Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCNCC5,-0.2895870250664448
OC(CN1CCOCC1)c2ccccc2,-1.0004315906319174
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3N(CCc23)c4ccc(cc4F)S(=O)(=O)C,1.0066589474352992
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4,-0.24777263885671125
CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3,1.391351300564849
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,0.6637809805154833
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2,0.16200834599867903
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.11183108254699856
OC(=O)COc1ccc(Br)cc1c2ccccc2,-1.7112761561973902
C[C@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3,0.5968779625799093
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)Cc2ccccc2)C(C)(C)C,-1.1844148899547458
COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCCC4)c3n2)C(=O)NC5CCN(C)CC5,0.5634264536121224
CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2,1.1739164922742342
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C,0.605240839821856
CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,-0.4986589561151132
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C,0.9146672977738852
CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2,0.5968779625799093
CNc1c(Br)cnc2[nH]c(nc12)c3cnn(c3)C4CCN(C)CC4,0.253999995660093
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1,1.7007777585168788
Fc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,0.605240839821856
O=C(NCc1ccccc1)c2cccnc2Oc3ccccc3,0.6721438577574299
CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2,-0.9084399409705033
CN1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56,-0.1808696209211373
CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O,0.8394014025963648
OCCCN(Cc1ccc(F)cc1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2,0.7055953667252168
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4cc5OCCOc5cn4,-1.3098580485839468
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,-0.9335285726963435
OC1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4,-0.5822877285345807
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccccc4CO,0.8226756481124713
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)cc3)CC1,0.5132491901604419
CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,-0.33976428851812523
C[C@H](Oc1ccc(Cl)cc1CN2CCN([C@@H](C)C2)C(=O)Cc3ccc(Cl)cc3)C(=O)O,-0.4484816926634329
CCC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-1.2847694168581063
FC(F)(F)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F,-0.3314014112761785
Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2,-0.0888779712597233
NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13,-1.176052012712799
COc1cc(OC)c(cc1NC(=O)CSc2ccncc2)S(=O)(=O)N3C(C)CCc4ccccc34,0.5216120674023884
Cc1cccc(n1)c2nc3cc(Cl)ccc3[nH]2,1.5920603543715706
CCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,-1.0422459768416512
COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(C)(C)C#N)ccc2C)c1,0.7055953667252168
CN1CCN(CC1)c2ccc3nc([nH]c3c2)C4=C(N)c5c(F)cccc5NC4=O,1.0484733336450331
Nc1c(NC2CCOC2)nc(nc1N3CCOCC3)C#N,-0.4986589561151132
CN(C)S(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.7808612619027373
Nc1c(NC2CCCC2)nc(nc1N3CCOCC3)C#N,0.32926589083761354
CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,-0.35649004300201875
CCOc1ccc(cc1)c2cnc3CCCn23,0.379443154289294
COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2,1.0902877198547667
COc1ccc(CCN2CNC(=NC2)SCc3ccc(Cl)cc3)cc1OC,0.17873410048257252
Nc1ccc2ncccc2c1,-0.7244566416476751
CN1CCN(CC1)C(=O)c2cccc(CC3=NNC(=O)c4ccccc34)c2,-1.0673346085674915
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C=C5,0.7055953667252168
COc1ccc2nccc(C(O)C3CC4(CCN3CC4)C=C)c2c1,-0.09724084850166986
COc1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2,-0.31467565679228504
CCCCC(O)c1[nH]c2cc(C)c(cc2c1CCc3ccccc3)C(=O)O,0.32926589083761354
OB1N(C(=O)Nc2ccccc12)c3ccccc3,-0.6659165009540481
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCN(C)CC4)cc3,0.5968779625799093
Nc1ncnc2oc(c3cocc3)c(c4occc4)c12,0.7557726301768973
Oc1ccnc2ccccc12,-1.167689135470852
CCN1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.8331740457929828
CCOC(=O)c1ccc(COC2CN(C2)c3ccc(C)nn3)cc1,0.253999995660093
CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,0.01147655564363763
CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(CC4CCN(C)CC4)C(=O)Cc5ccc(F)c(c5)C(F)(F)F,-0.6659165009540481
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)C#N)N5CCN(CC5)C(=O)C,0.08674245082115814
OC(=O)COc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,-0.1641438664372438
OC(=O)\C=C\c1cccc(c1)c2cnc3[nH]ccc3c2,-1.3516724347936804
Cn1cnc(c2ccccc2)c1C#Cc3ccnc(N)n3,0.6219665943057494
CCN(CC)CCn1c2ccccc2c3cnc(N)c(C#N)c13,0.4212575404990279
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,-0.6826422554379415
CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,0.4212575404990279
C[C@@H](NC1=CC(=O)CC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,0.8394014025963648
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccsc4,-1.084060363051385
CCCCCC1=CC(=O)NC(=N1)N,-0.4819332016312197
Oc1ccc(CCNCCCCCCOCCc2ccccc2)c3sc(O)nc13,0.01147655564363763
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC(C)(O)C4,0.8226756481124713
Oc1c(I)cc(I)c2cccnc12,-0.005249198840255857
CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c6ccccc16,0.6386923487896429
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CCC#N)c3cc(Cl)ccc3Cl)cc1,-0.08051509401777637
Nc1[nH]ncc1S(=O)(=O)c2ccccc2,-0.91680281821245
CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,-0.6826422554379415
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(cc4)S(=O)(=O)C,0.5550635763701754
COc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1OC,0.9564816839836188
CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F,0.504886312918495
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccccc3[nH]2,1.0066589474352992
COc1ccc(Nc2ccccc2C(=O)O)cc1,-0.8331740457929828
CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@@H]1NCc4cc5OCCOc5cn4,-0.791359659583249
CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2,0.1369197142728386
CN(C)CCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,-0.6659165009540481
Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1,1.0066589474352992
C[C@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,-0.31467565679228504
CC(C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1,-0.5404733423248469
CN1N=Nc2c(ncn2C1=O)C(=O)N,-2.739910056956839
CC(C)(O)c1ccc(Nc2nc3ccc(cc3[nH]2)C#N)cc1,0.44634617222486794
O[C@H](CNS(=O)(=O)c1cccc(c1)C#N)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3,1.0233847019191928
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)ncc2F,0.24563711841814648
CCC(N(CC1CCNCC1)C(=O)c2ccc(C)cc2)C3=Nc4ccsc4C(=O)N3Cc5ccccc5,-0.7244566416476751
NC(=O)Nc1cc(sc1C(=O)N)c2ccsc2,0.08674245082115814
CN(C)CCCNC(=O)c1nc(Cl)c(N)nc1N,-2.673007039021265
FC(F)(F)c1nnc2ccc(nn12)n3ccnc3,-1.075697485809438
Cc1cnc(Oc2ccc(cc2)n3ccnc3)nc1Oc4ccc5OCOc5c4,1.140464983306447
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(F)c4)c1,0.7975870163866309
Nc1ncnc2[nH]ccc12,-0.34812716576007197
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,-2.246500299681981
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,1.274271019177595
Cc1ccc2c(c1)c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O,-0.2895870250664448
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Oc4ccccc4)nc23,-0.9586172044221838
Cc1nc2nc(nn2c(O)c1Cc3ccccc3)c4cccnc4,-0.5655619740506872
Nc1cc(ncn1)c2ccccc2,-0.23940976161476452
CN1CCN(CC1)S(=O)(=O)c2ccc(c(C)c2)c3cnc(N)c(n3)C(=O)Nc4cccnc4,0.33762876807956044
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccc(C)cc2)c3ccc(C)cc3,-1.7865420513749106
OC(=O)CC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,0.538337821886282
CC(C)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,1.1321021060645002
Cc1cc(O)nc(n1)n2nc(C)c(Oc3ccccc3O)c2C,-0.6659165009540481
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N,-0.08051509401777637
Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@H](Cl)[C@H]4O,-0.030337830566095902
NNCCc1ccccc1,-1.8450821920685376
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccc(NC(=O)OC)cc4,1.51679445919405
O=C1CCOc2nc(COc3ccccc3)ccc12,0.08674245082115814
O=C(Nc1cc(ccn1)c2ccnc(Nc3ccccc3)c2)C4CCOCC4,1.2575452646937015
c1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34,0.31254013635372
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(Br)sc13,-0.9335285726963435
O=C1C2CCC(N2)C(=O)N1Cc3ccccc3,0.01147655564363763
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1,-2.0959685093269402
COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,1.5084315819521035
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14,0.8812157888060983
CCC(NC(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,1.6255118633393575
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,0.8728529115641517
COc1cc(F)ccc1c2cncc(CNC(=O)c3cnccn3)c2,0.253999995660093
OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,-0.34812716576007197
Cc1cc(ccc1O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)C(=O)N,0.02820231012753112
COc1ccc2nc(C)cc(c2c1)n3cc(CNC(=O)C)nn3,-0.4986589561151132
CC(C)(CS(=O)(=O)N1CCN(CC1)c2ccc(F)cc2)N(O)C=O,-0.9418914499382902
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,0.47143480395070797
CCCN(c1cccnc1)P(=O)(c2ccccc2)c3ccccc3,0.33762876807956044
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCNCC4)ncc2C#N,-0.24777263885671125
COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,0.4547090494668149
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C,0.4212575404990279
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,0.7223211212091103
CC(C)N1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,-0.4986589561151132
Clc1cnc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,-0.5321104650829002
CCCCCc1ccc(cc1)c2nnc(N)s2,1.617148986097411
COc1ccc2c(c1)c(CC(=O)O)c(C)n2c3ccnc4cc(Cl)ccc34,-0.43175593817953944
CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccccc4,1.650600495065198
CC(N1Cc2ccccc2C1=O)c3ccccc3,0.6721438577574299
Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1,-0.791359659583249
COc1cc(Nc2ncnc3cccc(O[C@H](C)C(=O)N4CCOCC4)c23)ccc1Oc5ccc(C)nc5,1.1739164922742342
O=C(CN1CCOCC1)Nc2ccc(cc2OCC3CC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6,0.9230301750158318
CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,-0.7662710278574089
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1C,0.4881605584346015
O=C1NC(=NC(=C1C#N)c2ccccc2)SCc3ccccc3,-0.5321104650829002
O=C1C=C(Oc2c1cccc2c3cccc(c3)c4ccsc4)N5CCOCC5,1.6756891267910383
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2,-0.6910051326798882
COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC,0.8477642798383113
Fc1cc(Oc2ccc(cc2c3ccnnc3)C(F)(F)F)c(Cl)cc1S(=O)(=O)Nc4nncs4,-0.8749884320027165
OC(=O)[C@H](Cc1cccc(c1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.05329094185337117
OCC(=O)N1CCC[C@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,1.1906422467581277
CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N,0.7390468756930038
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1,0.253999995660093
COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N,1.1488278605483937
CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,0.253999995660093
Brc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.6338747405813048
ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1,-1.1258747492611185
CC(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-0.8749884320027165
Cc1c(CCC(=O)O)c[nH]c1\C=C\2/C(=O)Nc3ccccc23,-0.9586172044221838
CS(=O)(=O)Cc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.24563711841814648
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccn4)c1,-0.34812716576007197
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CS(=O)(=O)N)c4ccc(Cl)cc4,0.0031136784016910723
O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4,0.4881605584346015
N[C@@H](Cc1ccc(F)cc1)C(=O)O,-2.723184302472945
CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,-0.4150301836956459
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,-1.8283564375846446
CC(C)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,1.5920603543715706
O[C@@H](CNCCc1cccc(CNCCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34,-0.9502543271802371
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,-2.907167601795773
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccccc4,1.0066589474352992
CS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3,-0.5822877285345807
OC[C@H](O)C(=O)N1CCC(=CC1)c2ccc(cc2F)N3C[C@H](COc4ccon4)OC3=O,-0.9251656954543968
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccccc3C(=O)O)C(=O)C(F)(F)F,-0.8833513092446632
NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F,-1.585832997568189
C[C@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3,-0.13905523471140377
CNC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,-0.17250674367919056
CN(C)C(=O)Nc1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,-0.91680281821245
Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1,0.605240839821856
CNCCC(Oc1ccccc1OC)c2ccccc2,-1.652736015503763
OC(=O)CSc1c[nH]c2ccccc12,-2.932256233521614
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cn1,0.3627173998054005
COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2,0.3041772591117735
CCOC(=O)c1cc(O)c(nn1)c2ccccc2,-1.2596807851322664
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6,-0.28122414782449806
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NC3(CC3)C#N,0.5885150853379624
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5,0.4379832949829214
N(c1ccccc1)c2ccccc2,0.8394014025963648
OCC[C@]1(CCCNC1)c2oc3ccccc3c2,-1.7865420513749106
CN(c1ccnc(Nc2cc(cc(c2)N3CCN(C)CC3)N4CCOCC4)n1)c5cc(CO)ccc5C,0.345991645321507
O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)c4ccc(O)c5NC(=O)C=Cc45,-0.030337830566095902
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(n1)N3CCOCC3,-0.3314014112761785
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)cnc13,0.5801522080960159
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.9230301750158318
CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23,-0.8331740457929828
Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NCC#N,0.4797976811926549
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2,-0.8917141864866099
OC1=NC(=O)C(N1)(c2ccccc2)c3ccccc3,0.17873410048257252
CC1=C(C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O)C4=C(C)C(=O)c5c(Cc6ccccc6)c(O)c(O)cc5C4=O,0.44634617222486794
CCOC(=O)c1ccc(OCCC2(CCN(CC2)c3ccc(C)nn3)C#N)cc1,1.1237392288225536
Fc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,0.3627173998054005
COCCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C,0.504886312918495
COc1cc(N2CCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,0.4212575404990279
Cc1oc(cc1)c2ccc(cc2F)S(=O)(=O)N3CCC[C@H]3C(=O)N4CC[C@@H](N)C4,-0.8331740457929828
O=C(COc1ccccc1)N2CCOCC2,-1.2095035216805858
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O,-1.2178663989225327
OC(=O)c1ccccc1O,-2.9740706197313473
CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F,0.6303294715476964
Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCCC3,0.4296204177409745
COc1cc(N2CC[C@H](C2)N(C)C)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,0.4212575404990279
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,-0.5404733423248469
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cn[nH]c4,-0.055426462291936325
NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,-0.04706358504998939
O=C1C=C(N=C2C=CC=CN12)N3CCOCC3,-1.0004315906319174
CCN(C(=O)c1oc(cc1)c2ccc(Cl)cc2)c3ccc(cc3)N4CCNCC4,0.9230301750158318
Cc1sc2ncnc(N3CCN(CC3)c4ncccn4)c2c1C,1.2240937557259146
CCCN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N,-0.7244566416476751
CC(C)[C@H](NC(=O)C[C@H](NC(=O)\C=C\c1ccccc1)c2ccccc2)C(=O)[C@H]3[C@H](C)C(=O)NC3=O,-0.23940976161476452
CCCC1CCCCC(=N1)N,-0.91680281821245
CC1=CC2=NNC(=O)N2c3ccccc13,0.12855683703089205
CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO,-0.4233930609375927
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(F)cc3,1.1739164922742342
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)N)c(F)c3)ncc2F,0.7892241391446843
CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(nc2c1)N4CCOCC4,0.4881605584346015
CO[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4,-1.1593262582289054
CSc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N,-2.539201003150117
CC(=O)Nc1ccc2ccn(c3cc(NCCCN4CCCC4)n5ncc(C#N)c5n3)c2c1,-0.2728612705825513
CNCCCN1c2ccccc2CCc3ccccc13,-0.7997225368251958
OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1,0.228911363934253
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3F)n2)cc1,-0.08051509401777637
CN(C(=O)C)c1ccccc1,-0.91680281821245
CCNC1=Nc2ccccc2C(=NC1c3cccs3)c4ccccc4,1.49170582746821
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1,-0.28122414782449806
[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl,1.2575452646937015
CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc3N(CC(C)C)C(=O)N(C)C(=O)c13,0.02820231012753112
Clc1cnc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,-0.0888779712597233
COCCNC(=O)c1cccc(Nc2ncc3cc(ccc3n2)c4ccncc4)c1,0.8477642798383113
Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O,1.3411740371131686
CC(C)N1CCC[C@H](CN2C(=Nc3ccc(cc3C2=O)c4ccc(Cl)cc4)C)C1,0.9230301750158318
C[C@H]1NC(C)(C)CO[C@]1(O)c2cccc(Cl)c2,-0.4233930609375927
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc23,-0.39830442921175246
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,1.6756891267910383
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2,0.24563711841814648
Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,0.3961689087731875
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccnc4,0.4379832949829214
OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,1.0066589474352992
COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c3ccc4OCOc4c3)c(OC)c1,1.7593178992105054
CN1C(=O)C=C(CCc2ccccc2)N=C1N,-0.1641438664372438
Cc1ccc(cc1)S(=O)(=O)c2ccccc2,0.4547090494668149
NC(=N)c1cc2c(cccc2s1)c3ccccc3,-0.7746339050993556
CN(CCO)Cc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-1.0255202223577577
Cc1ccc(cc1)S(=O)(=O)Nc2c(cnn2c3ccccc3)C(=O)NC4CCCCC4,-1.167689135470852
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(C)n4C,0.3961689087731875
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,0.7724983846607908
CN(CCO)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4,0.9899331929514058
Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cccc1C(=O)N,-0.4986589561151132
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2cccc(Cl)c2)c3sc(O)nc13,-0.23104688437281776
COCCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1,0.7306839984510569
CCOc1ccc(NC(=O)C)cc1,-0.5822877285345807
COc1ccccc1C(=O)Nc2nc3ccccc3s2,1.1822793695161806
COc1ccc(cc1)C(=O)CS(=O)(=O)c2ccccc2,-0.19759537540503078
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,0.5132491901604419
COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,-1.0589717313255445
CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3,-0.038700707808042835
COc1cc(OC2CCN(C)CC2)c3c(Nc4c(Cl)ccc5OCOc45)ncnc3c1,0.6554181032735363
Nc1c2C(=O)N(Cc2nc3c(cccc13)c4ncccn4)C5CCC5,-0.2895870250664448
Cc1ccc(OCC(=O)O)c(c1)n2nc3ccccc3n2,-2.539201003150117
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl,0.11183108254699856
CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23,0.49652343567654844
CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)NCCOC)n2,0.20382273220841257
Cc1ccc(cc1)C(=O)N(CCCN)CC2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4,-0.6073763602604209
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,0.08674245082115814
COc1cc(ccc1Nc2nccc(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C,0.6721438577574299
CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCS(=O)(=O)C4,0.29581438186982656
O[C@H](CNC(=O)c1c[nH]nc1C2CC2)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.7975870163866309
CN(C)CCOC(C)(c1ccccc1)c2ccccn2,-2.003976859665526
CCCNc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3,0.11183108254699856
Clc1cc(Cl)cc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,0.9732074384675122
CCC(N(CCCN)C(=O)c1ccc(C)nc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4,0.3041772591117735
CCCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23,0.4547090494668149
CN1C(=O)N(C)c2nc[nH]c2C1=O,-1.9119852100041117
COc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,0.504886312918495
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,1.3411740371131686
CNC(=O)c1ccc(CCC(COc2ccc(cc2)c3cccc(c3)[N+](=O)[O-])N4C(=O)CSC4=O)cc1,1.0902877198547667
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4,0.1703712232406256
Cc1c(Sc2ccc(Cl)cc2)c3ccc(Cl)cc3n1CC(=O)O,0.2623628729020396
Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)S(=O)(=O)C,-1.3851239437614673
COCCNS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3,0.05329094185337117
COC1CCN(CC1)C(=O)C2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N5C6CCC5CC6)c7cc(C)cc(C)c7)CC2,1.583697477129624
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,0.7892241391446843
CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,0.02820231012753112
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3,-0.8331740457929828
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)(F)F,1.46661719574237
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N,-1.7698162968910172
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2,-1.0422459768416512
CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1,1.3077225281453817
C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2,1.6087861088554645
Oc1ccc(CCNCCNS(=O)(=O)CCOCCCc2ccccc2)c3sc(O)nc13,0.01983943288558456
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cscn4,-1.8199935603426975
NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,-1.3098580485839468
COc1ccccc1C2=COc3cc(O)ccc3C2=O,0.29581438186982656
COC(=O)COc1ccc(O)cc1,-1.0673346085674915
CN1C(=O)N(Cc2ccc(Br)cc2)c3ccccc13,0.5132491901604419
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C(C)(C)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,0.6554181032735363
Clc1ccc(cc1Cl)C2CNCC=CC2,-0.28122414782449806
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(C)cc4,-0.4233930609375927
O=C(NCCCN1CCCCC1)C(c2ccccc2)c3ccccc3,-0.7244566416476751