smiles,y
CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,-0.4986589561151132
C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.8143127708705243
COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,0.6386923487896429
Clc1cccc2cn[nH]c12,0.11183108254699856
O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,-0.38157867472785895
Cc1cc(C)cc(c1)c2oc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)nn2,0.6721438577574299
NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],-1.1593262582289054
NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5,0.0031136784016910723
Cc1cc(COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C)ccn1,1.2575452646937015
Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1,0.08674245082115814
CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O,-0.4986589561151132
Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2,-0.4401188154214862
CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C,-1.8450821920685376
CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F,0.1703712232406256
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F,0.7306839984510569
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Cc13,0.9732074384675122
CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c2ccc(C)cc2,-1.5356557341165087
c1ccc2c(c1)nnn2c3ccncc3,-0.4233930609375927
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc4ccccc4)c1,-0.1641438664372438
CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,-1.017157345115811
CC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,0.7055953667252168
C=CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Nc4ccccc4,1.1739164922742342
Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3,1.3244482826292752
CCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,-1.334946680309787
Cc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-1.167689135470852
NC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccsc3,0.16200834599867903
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O,0.08674245082115814
FC(F)(F)Oc1ccc(CNC(=O)C2N(CC3CC(F)(F)C3)C(=O)c4ccccc24)cc1,1.4248028095326362
C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,-0.3732157974859122
Cn1c(ccc1c2ccc3NC(=O)OC(C)(C)c3c2)C#N,0.5467006991282288
CC\C(=C(/c1ccccc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,1.4164399322906895
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,-2.1461457727786204
CCN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccc4NC(=O)C,0.49652343567654844
COC(=O)c1ccc(cc1)C(C)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,-0.7495452733735153
NC1(CCC1)c2ccc(cc2)c3ncc4ccccc4c3c5ccccc5,1.1739164922742342
CC(Nc1ncnc2ccccc12)c3ccccc3,1.0066589474352992
COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,0.1369197142728386
NC12CCC(CC1)(CC2)c3ccccc3,-1.5941958748101357
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F,-0.5990134830184741
COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4,1.0651990881289266
CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13,1.6756891267910383
COc1ccc(cc1)c2nc3CCCn3c2Br,0.9230301750158318
CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2,1.0066589474352992
CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C,0.9481188067416723
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C,-0.11396660298556334
OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24,-0.7579081506154621
CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc3cncn3C)c4ccccc4,0.2623628729020396
Oc1cccc2ccc(nc12)C#N,-0.3230385340342318
OC(=O)COc1ccc(Cl)cc1C2CCCCC2,-1.0589717313255445
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nccn4C,0.5299749446443354
OC(=O)c1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,0.5299749446443354
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,1.9265754440494403
CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2,0.320903013595667
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3cc(F)cc(F)c3,-0.013612076082202416
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O,0.9230301750158318
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)F,0.5467006991282288
Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O,-1.7949049286168577
C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3,0.1536454687567321
C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(cc(C)c3n2)c4ccncc4)cc1,1.0568362108869798
Nc1c(nnc2c(c(F)ccc12)c3ncccn3)C(=O)NC4CC4,-0.50702183335706
Nc1n[nH]c2c(Cl)cccc12,-0.4150301836956459
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,-1.3098580485839468
CN(C)S(=O)(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,1.0902877198547667
CN(C)C(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O,0.27072575014398653
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,-1.7530905424071237
CCC(C)Nc1nc(nc(N2CCOCC2)c1N)C#N,0.504886312918495
N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1,0.6805067349993764
CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1,-0.5990134830184741
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N,0.07001669633726465
CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.1703712232406256
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,0.06165381909531809
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](CC(=O)O)C3,-0.013612076082202416
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,-0.4233930609375927
CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ccc(OC)cc3OC,1.1070134743386602
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F,0.6805067349993764
CCOC(=O)c1cnc2c(N)cccc2c1O,-1.084060363051385
CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,-0.7662710278574089
CC(C)CNc1nc(nc(N2CCN(CC2)C(=O)C)c1N)C#N,0.1703712232406256
CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C,-2.288314685891715
CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13,-0.8917141864866099
O=C1C=COc2ccccc12,-0.6659165009540481
Nc1nnc(CCSCCc2nnc(N)s2)s1,-1.9203480872460585
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F,-0.005249198840255857
Cn1cc(cc1c2c3C(=O)N(CC#CCn4cncn4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67)C#N,1.0317475791611397
CCCSc1nc(N[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3,-0.14741811195335033
CN1CCOc2cc(COC3CCCCC3)cnc12,0.7557726301768973
Oc1ccc(cc1)[N+](=O)[O-],-0.5822877285345807
CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ncccn3,-0.10560372574361679
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,-2.4722979852145435
Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C,-0.4401188154214862
CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C,0.379443154289294
CCOC(=O)c1ccc(OCC2CCN(C2)c3ccc(C)nn3)cc1,1.0401104564030863
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccc(cc3)C#N,-0.33976428851812523
CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC,0.8895786660480448
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,0.3627173998054005
CN(c1ccccc1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,1.0651990881289266
Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,-0.5404733423248469
Oc1cc(nc2ccccc12)c3ccccc3,0.28745150462788
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1,0.253999995660093
CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc4c(N)ncnc14,0.8059498936285777
Nc1nc(ns1)c2ccccc2,0.0031136784016910723
CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,-2.129420018294727
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCOCC4)n1)c5cc(CO)ccc5C,0.9230301750158318
COCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,0.12019395978894512
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4c(F)cccc34)CC2,0.6721438577574299
CCc1nc2cc(O)ccc2c(Oc3ccc(\C=C\C(=O)O)cc3)c1c4ccccc4,0.6721438577574299
Nc1nccc2ccccc12,-0.5822877285345807
CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,-0.23104688437281776
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2)C(F)(F)F,0.7306839984510569
Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,-0.5153847105990067
COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,-0.9502543271802371
CC(O)C(C)OC(=O)[C@@H]1CC2C(Cc3cn(C(C)C)c4cccc2c34)N(C)C1,0.504886312918495
O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c3ccccc3,1.5251573364359967
NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2,-1.2011406444386392
COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1,-0.030337830566095902
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2,1.3746255460809556
NC(=O)C1CCCCC1,-1.084060363051385
COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5,-0.22268400713087103
NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1,-0.91680281821245
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4,0.3627173998054005
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4,1.274271019177595
CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC,-0.43175593817953944
NC(Cc1c[nH]c2ccccc12)C(=O)O,-2.8151759521343593
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,0.14528259151478554
C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3,-0.38994155196980573
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C,-1.1927777671966924
CC(=O)Nc1cc(CN2C(=O)N(C(=O)C2(C)C)c3ccc(SC(F)(F)F)cc3)ccn1,0.6136037170638028
CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,-0.07215221677582981
COc1ccnc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2,0.02820231012753112
COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,-0.013612076082202416
Fc1cc2N=CNC(=O)c2cc1F,-0.5822877285345807
CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCOCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O,-2.0457912458752596
Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,1.1739164922742342
C(Nc1ncnc2ccccc12)c3ccccc3,0.8477642798383113
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-1.176052012712799
C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C,-1.0589717313255445
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1,1.8596724261138664
Cc1cc(N)c2cc(NC(=O)CC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,-0.7077308871637816
O=C(NCc1occc1)c2ccc3[nH]c(COc4ccc(cc4)C56CC7CC(CC(C7)C5)C6)nc3c2,1.5084315819521035
OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2,-0.11396660298556334
CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14,0.7808612619027373
Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,0.33762876807956044
CN(C)CCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,-0.8666255547607697
CC(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(OC6CN(C6)C7CCS(=O)(=O)CC7)n(C)c5n3,0.5885150853379624
CC(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3,-0.7495452733735153
COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4occc4)c(OC)c1,0.7474097529349504
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cc(n1)N3CCOCC3)c4ncc(F)cn4,-0.23940976161476452
Cc1ccc2c(c(C)n(CC(=O)O)c2c1)c3ccnc4cc(Cl)ccc34,0.17873410048257252
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4cccc5ncccc45,1.3662626688390092
CCN1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1,-0.8833513092446632
OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O,-0.13905523471140377
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5ccccn5)c4)nn3,0.7557726301768973
CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,0.1703712232406256
Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1,1.2575452646937015
Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C,1.550245968161837
NC(=N)Nc1ccc(Cl)c(Cl)c1,-2.0959685093269402
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12,0.1703712232406256
NC(=O)Nc1sc(cc1C(=O)N2CCOCC2)c3ccccc3,0.03656518736947805
COc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,0.08674245082115814
CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12,-2.923893356279667
O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4,-1.744727665165177
Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)cc1Cl,1.1488278605483937
Nc1ccc(cc1)c2nc3ccc(O)cc3s2,0.8394014025963648
OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,-2.12105714105278
O[C@@H](CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,-1.7363647879232302
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2,-0.4233930609375927
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,-1.552381488600402
Clc1ccc(cc1)C(=O)Cc2ccccn2,0.6386923487896429
CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1,0.29581438186982656
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,-2.522475248666223
CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,-1.493841347906775
N(c1cccnc1)c2ncnc3ccccc23,-0.5237475878409534
Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2,-1.6360102610198695
CN1N(C(=O)C=C1C)c2ccccc2,-1.744727665165177
CN(c1ccnc(Nc2cc(cc(c2)S(=O)(=O)C)N3CCOCC3)n1)c4cc(CO)ccc4C,0.5885150853379624
Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c4ccccc14,0.6637809805154833
C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2,-1.8868965782782716
CC(C)Oc1cc(OCCCN2CCCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,0.7557726301768973
C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,-1.962162473455792
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1,0.5885150853379624
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3cccc(c3)C(=O)O)C(=O)C(F)(F)F,-1.2680436623742128
CCCC(=O)NCc1cncc(c1)c2ccc(F)cc2OC,0.5885150853379624
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,0.6386923487896429
CS(=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl,0.38780603153124094
N[C@@H](Cc1cccs1)C(=O)N[C@]2(C[C@H]2c3ccccc3)C#N,-0.5822877285345807
C[C@H](c1c[nH]cn1)c2cccc(C)c2C,0.49652343567654844
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3,1.3662626688390092
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,0.253999995660093
COc1nc(Br)cnc1NS(=O)(=O)c2ccc(Cl)s2,-1.0087944678738643
COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2,0.8394014025963648
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+](=O)[O-])C1)C(C)(C)C,-0.5488362195667936
COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCCOc45)ncnc3c1,0.05329094185337117
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cnc1C#N)c3ncc(F)cn3,-0.19759537540503078
CNc1c(Br)cnc2[nH]c(nc12)c3cccc(N)c3,0.6386923487896429
CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.5272928568745618
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,0.3961689087731875
Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F,0.5885150853379624
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)N)C(=O)C(F)(F)F,-0.9586172044221838
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4,-1.2095035216805858
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,0.5550635763701754
Cc1ncc(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3,-1.0004315906319174
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,0.9815703157094592
C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1,0.8979415432899918
CCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1,1.199005124000074
CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,-0.6073763602604209
C1CN(CCO1)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc(c2)N6CCOCC6,0.7139582439671633
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3Cc4ccccc4C3,0.9230301750158318
Cc1cc(CN2CCC2)cnc1c3ccc(cc3)C(=O)Nc4ccccc4N,-0.8498998002768763
COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN5CCOCC5,0.10346820530505163
O=C1C=C(Nc2ccccc12)c3occc3,0.01147655564363763
Clc1ccc(cc1Cl)C2=CSC3=NCCN23,-0.5488362195667936
C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,-1.6276473837779226
OC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl,-2.0207026141494193
CCCSc1ncccc1C(=O)N[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3,0.06165381909531809
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13,0.6721438577574299
O[C@@H]1CCN(C1)c2ccc3c(NC(=O)CNc4cccc(c4)C#N)c(Cl)ccc3n2,0.16200834599867903
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6CN(CCO)CC(C5)O6,0.253999995660093
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4,0.12855683703089205
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1,1.3077225281453817
Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2,-1.4436640844550945
C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3,-1.167689135470852
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13,0.16200834599867903
CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,0.5132491901604419
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C,1.357899791597062
OC(=O)c1cc2ccccc2n1Cc3ccccc3,-1.1844148899547458
CC(C)n1c(C)ncc1c2ccnc(Nc3ccccc3)n2,1.1571907377903405
CNC1(C)C2CCC(C2)C1(C)C,-2.539201003150117
COc1cc(OC)c(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.8235388293763064
CCN(CC)c1ccc(cc1)c2nn3c(nnc3s2)c4[nH]nc5CCCc45,0.9815703157094592
COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)c1,-1.075697485809438
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C,0.195459854966466
CN(C)C(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.7306839984510569
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C,-0.6157392375023676
Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3,0.22054848669230603
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,-2.3050404403756084
Oc1ccc(Br)c2ccccc12,1.7593178992105054
CC(=O)Nc1cnc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1,0.41289466325708096
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1,0.253999995660093
COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,-0.6659165009540481
COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.5822877285345807
OCCO[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)nc23,1.650600495065198
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F,-0.38157867472785895
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)[C@@H]5COCCN5)c4,-0.49029607887316645
CCC(CO)NCCNC(CC)CO,-3.0242478831830275
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,0.2121856094503595
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13,-0.38994155196980573
Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7,0.7390468756930038
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2,0.14528259151478554
C1CC(CCN1)c2ccccc2,-1.3851239437614673
COc1nccnc1NS(=O)(=O)c2ccc(N)cc2,-2.380306335553129
COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,1.1488278605483937
NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4,-0.7495452733735153
CC(CN1CCCCC1)C(=O)c2ccc(C)cc2,-0.45684456990537964
CCc1cccc2c(cn(CC(=O)NCCOC)c12)C#N,-0.20595825264697754
CN(CCCc1ccccc1)S(=O)(=O)c2cc(C(=O)N3CCc4ccc(cc4C3)S(=O)(=O)NCCc5ccccc5)c(O)c(O)c2O,-1.2095035216805858
Cc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1,0.18709697772451908
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(Cl)cccc34,-0.7746339050993556
C[C@@H](NCc1ccccc1c2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2)c5ccccc5,0.07001669633726465
Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)cccc3n1CC(=O)O,-0.038700707808042835
O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O,1.458254318500423
OCC(CO)NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.345991645321507
OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O,0.35435452256345396
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC,0.8561271570802582
NC1(CCC1)c2ccc(cc2)c3nn4cccc4cc3c5ccccc5,0.9230301750158318
Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4,0.6888696122413234
Nc1nc(nc(N)c1Cc2ccccc2F)c3ccccn3,-0.06378933953388288
COc1cc(OC2CCNCC2)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45,-0.3314014112761785
CCOc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4,0.6888696122413234
CC[S+]([O-])c1ncccc1C2(O)CCN(CC34CC(c5ccccc35)c6ccccc46)CC2,-0.1641438664372438
COc1ccc2N=CC(=O)N(CCN3CC[C@H](NCc4ccc5OCC(=O)Nc5n4)[C@H](O)C3)c2c1,-1.5105671023906684
OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O,-0.18923249816308405
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccccc3)c(OC)c1,0.29581438186982656
Cc1nc2nc(NC(=O)c3ccc(F)cc3)nn2c(O)c1Cc4ccccc4,0.0031136784016910723
CN([C@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4,0.9230301750158318
Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4,-0.15578098919529726
O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45,0.10346820530505163
C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4,0.3961689087731875
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,-1.017157345115811
Cn1c(nc2ccccc12)c3ccc(O)nc3,-0.8331740457929828
Clc1ccc(cc1Cl)[C@]23CNC[C@H]2C3,-0.19759537540503078
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4,0.0031136784016910723
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,0.7390468756930038
COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1,0.7641355074188438
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,1.4833429502262634
Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl,-0.09724084850166986
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,0.5885150853379624
Clc1ccc(cc1C(=O)NCCc2ccccc2)N3N=CC(=O)NC3=O,-1.2178663989225327
COc1cc(cc(OC)c1OC)C(=O)c2cc(Cl)ccc2N,0.9899331929514058
NC12CC3CC(CC(C3)C1)C2,-2.6562812845373713
COCCNc1nc(NCc2ccccc2F)c3sccc3n1,1.0066589474352992
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O,-0.5906506057765274
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C,1.0902877198547667
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cccc6[nH]ncc56,0.8644900343222048
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,-1.778179174132964
OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,0.23727424117619952
OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,0.9815703157094592
CN(C)S(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,-1.7112761561973902
Cc1cnc(NC(=O)Cc2ccccc2)s1,0.5885150853379624
Clc1cccc(NC(=O)c2ccccn2)c1,1.0066589474352992
COc1cc(cc(OC)c1OC)c2nnc(S)n2c3cccc(c3)C(F)(F)F,0.06165381909531809
Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,1.332811159871222
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F,0.4881605584346015
CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(C)on3,1.2575452646937015
CN1CCC(CC1)(c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5)S(=O)(=O)C,-0.24777263885671125
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@@H]4C(=O)N,1.1571907377903405
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O,-1.2345921534064261
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,-0.21432112988892427
CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3,0.10346820530505163
CN(C)c1nc(nc(n1)N(C)C)N(C)C,0.20382273220841257
CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,-1.4687527161809348
Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1,0.38780603153124094
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,1.684052004032985
CC1(C)N(Cc2ccnc(c2)N3CCOCC3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4,1.2826338964195416
ONC(=O)Cc1ccc(OCc2ccccc2)cc1,-0.23104688437281776
COc1cc(O)ccc1\C=C\2/CCCN=C2c3cccnc3,0.0031136784016910723
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C,-2.062517000359153
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,-1.1342376265030654
OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3,1.0150218246772462
CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C)cccc12,1.5084315819521035
O=C1N2CCOC2=Nc3ccccc13,-1.334946680309787
CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc4ccc(F)c(F)c4)c1,-0.11396660298556334
Fc1ccc(cc1Cl)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3,1.49170582746821
CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C,0.49652343567654844
CCCSc1c(cnn1C)C(=O)NC2CCCCC2,0.6637809805154833
Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1,-0.4819332016312197
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc5cccnc45,1.391351300564849
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F,0.6721438577574299
O=C1COc2ccccc2N1CCN3CCC(CC3)NCc4cc5OCCOc5cn4,-0.9669800816641305
O[C@@H](CNCCc1ccc(CNCCc2ccccn2)cc1)c3ccc(O)c4NC(=O)Sc34,-2.0457912458752596
C[C@@H](NC(=O)C1CCNCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-1.5022042251487218
Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2,0.9230301750158318
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O,0.09510532806310507
CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N,-0.13905523471140377
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)NC)n4ccc(n4)C(F)(F)F,0.01147655564363763
OC(=O)c1cccc(c1)c2cccc(c2)C#N,-1.585832997568189
OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4,-0.2895870250664448
Fc1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N,0.6637809805154833
CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13,-0.47357032438927316
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C,0.6721438577574299
CSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4,-0.8331740457929828
CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,0.7557726301768973
CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4,-0.30631277955033825
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4,0.4881605584346015
CCC(Oc1ccc(cc1c2ccc(cc2C)S(=O)(=O)CC)C(F)(F)F)C(=O)O,-1.5774701203262422
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)c5ccccn5,0.29581438186982656
COc1cc(O)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23,-2.062517000359153
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5,-1.301495171342
CC(C)(C)NC(=O)C(N(Cc1occc1)C(=O)c2ccc([nH]2)c3ccccc3)c4ccncc4,1.617148986097411
CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1,-2.631192652811531
CCC(CC)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3,-0.7077308871637816
COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCOCC3,-1.6694617699876564
COc1ccc(cc1OC)N2CCN([C@H](C)C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N,-0.2895870250664448
CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1,0.6972324894832699
COc1cc(Nc2ncnc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC,0.6805067349993764
Cc1onc(c1)[C@H](O)[C@](C)(OCc2ccc(cc2)c3ccccc3)C(=O)NO,0.5717893308540689
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O,-1.084060363051385
C[C@@H](NC(=O)[C@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2,-0.038700707808042835
Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.550245968161837
CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2,0.9313930522577787
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccccc3,-0.3732157974859122
Cc1ccnc(NCc2ccc(Cl)cc2)c1,1.1739164922742342
CS(=O)(=O)N1CC[C@@H](C1)N(Cc2ccccc2Cl)c3ccc(C#N)c(Cl)c3,1.5084315819521035
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cn3,0.7641355074188438
Oc1ccc(C(=O)Cc2ccccc2)c(O)c1,0.7474097529349504
CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14,0.18709697772451908
OC(=O)CC(=O)N[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,-0.8498998002768763
CN(c1ccnc(Nc2cc(CN3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C,0.6721438577574299
COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,-2.288314685891715
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c4ccccc4)C(C)(C)C,-1.5941958748101357
Nc1ccc(OCc2ccccc2)cc1,0.0031136784016910723
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cncs5)ccc4C,-0.07215221677582981
CCCc1c(O)c(ccc1OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)C(=O)C,-0.24777263885671125
OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl,-1.5607443658423488
CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12,0.5299749446443354
CCOc1ccccc1CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2,-0.8917141864866099
Cc1nc2ccc(Cl)cn2c1c3ccnc(N)n3,0.24563711841814648
CC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3,0.49652343567654844
Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,-0.7997225368251958
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1N4C(=O)CCC4=O,-1.0004315906319174
OC1(CNCCc2ccccc12)c3ccccc3,-0.6826422554379415
CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,0.1536454687567321
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nnc(C)c5c4,-0.22268400713087103
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(C#N)c(Cl)c4,-0.6575536237121014
Clc1ccc2OC(=O)Nc2c1,-0.030337830566095902
Oc1cc(Cl)cc(Cl)c1,1.1571907377903405
NC(=N)c1cc2c(OCc3ccccc3)cccc2s1,-0.8666255547607697
Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4,1.49170582746821
NC1=NC(=CC(=O)N1)CCc2ccccc2,-0.6659165009540481
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O,-2.087605632084993
CS(=O)(=O)C1(CCNCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5,-1.2513179078903196
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4ccc(Cl)cc4)nc3N1,1.2575452646937015
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CCCC4)c(cnc3[nH]2)C(=O)N,0.7808612619027373
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc23,-0.6491907464701546
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(N)nn3c2,-0.6575536237121014
CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1,-2.572652512117904
CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5,-0.1641438664372438
Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccncc5)cc4,0.8394014025963648
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34,0.0031136784016910723
COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3,-0.18923249816308405
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4Cl)cc1Cl,-0.22268400713087103
Fc1cc2[nH]cnc2cc1Cl,0.12855683703089205
Oc1ccc(Nc2nc(cs2)c3ccc(cc3)C#N)cc1,1.5920603543715706
COc1ccc(cc1)S(=O)(=O)Nc2ccccn2,-1.109148994777225
COc1cc(F)ccc1c2cncc(CNC(=O)C3CCC3)c2,0.8394014025963648
CC(C)NCC(O)COc1cccc2[nH]ccc12,-1.937073841729952
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccoc3C(=O)N2Cc4ccccc4,-0.6910051326798882
OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,-0.45684456990537964
CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12,1.0651990881289266
CCOc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CC,0.8979415432899918
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)Cc4ccccc4)cc3)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,1.1822793695161806
OCC[C@@]1(CCCNC1)c2oc3ccccc3c2,-1.7363647879232302
CCCc1c(O)c(ccc1OCc2ccc(cc2)C(=O)O)C(=O)C,-0.08051509401777637
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccc(CO)c4,0.9732074384675122
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C,1.3411740371131686
Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,-2.1461457727786204
Cc1sc2ncnc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)c2c1C,0.4212575404990279
Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1,-0.1641438664372438
COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,1.868035303355813
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(F)ccn34)N5CCN(CC5)C(=O)C,1.2575452646937015
Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,0.3710802770473474