sft/test/admet_reg.csv

smiles,y
Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3cncn3)cn2c1C,5.3
CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,8.8
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([S+](C)[O-])cc2)cc1,26.0
COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,3.0
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21,0.5
COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1,0.65
Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,100.0
O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21,0.6
COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCC4)n2)ccc1-n1cnc(C)c1,11.0
CC(C)(c1cc(-c2cccc(-c3cccnc3)c2)c2ncccc2c1)S(C)(=O)=O,0.63
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21,17.0
CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21,0.7
CCCCCCSc1nc2cc(OC)ccc2[nH]1,2.92
CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21,14.0
CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1,1.7
CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1,18.0
CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1,7.94
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,2.0
CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1,9.5
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,0.07
NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2,9.4
Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl,0.66
CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1,9.83
CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1,40.0
N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1,4.1
CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1,1.2
CNCC1(O)Cc2ccccc2C1Sc1ccccc1C,0.4
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,2.0
CCc1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1,1.3
Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1,0.5
COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21,0.69
CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21,48.0
O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CC1,55.0
Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O,13.2
CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1,4.7
CCc1ncnc2cc(OC)c(OCC(O)CNC(C)(C)Cc3cc4ccccc4[nH]3)cc12,0.07
CC(=O)N(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1,0.3
CC(C)N1CCC[C@H](Cn2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1,0.2
CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12,6.9
Clc1cccc(OC(c2cccnc2)[C@@H]2CCCNC2)c1Cl,2.4
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1,1.1
COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1,8.0
CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O,40.0
COc1ccc2[nH]c(SCC(C)C)nc2c1,11.6
CN[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1,0.1
CC(C)c1nc(C(=O)NC2CCN(CCF)CC2)c2ccccn12,93.5
CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1,100.0
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,0.05
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1,5.0
O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1C1CCCCC1,0.6
CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1,0.6
COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1,12.71
CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1,12.61
Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1,24.8
COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1,28.0
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F,20.0
NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2,8.5
Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12,1.6
O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F,68.0
O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1,37.0
CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C,1.0
O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,10.0
Cn1c(-c2ccc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21,10.7
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C,1.5
COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12,9.4
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1,7.2
Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl,12.8
Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12,0.4
CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O,0.01
O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F,64.0
CCNc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1,0.03
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1,20.0
Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,21.0
COCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1,2.9
O=c1[nH]c2cc(-c3cccnc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12,24.0
Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,1.6
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O,4.0
COc1cnc(-c2ccc(CCNc3nc4cc(Cl)ccc4c(=O)n3C)cc2)nc1,8.7
Fc1ccc(-c2ccc3c(c2)CCC3c2cccnc2)cc1,1.7
COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,77.98
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2noc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,1.2
CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1,0.04
Cc1cc(C(=O)N(C)C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,2.2
CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,7.9
COc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1,1.9
O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1,8.9
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,0.39
Cn1c(=O)n(-c2cc(-c3ccc(F)cc3F)nc3[nH]ccc23)c2ccncc21,3.98
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cncnc4)cc23)c1F,5.0
COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1,8.34
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2,8.0
O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1,3.5
O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1,5.81
[2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)(C)C)c1,0.1
CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1,2.0
C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)C[C@H](C)N1,4.2
CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21,40.0
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,3.0
N[C@@H](Cc1ccccc1)C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1,1.0
Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,1.7
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2,1.8
CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O,5.5
O=C(Nc1ccn(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c(=O)c1)c1cscn1,1.9
CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1,3.3
Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,3.5
Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,3.0
CC(C)C(O)(c1ccc2cc(-c3cccs3)ccc2c1)c1c[nH]nn1,81.0
CC[C@@H]1CCC[C@H](C2(CC(N)=O)CC2)N1S(=O)(=O)c1ccc(Cl)cc1,11.5
CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1,0.5
Cn1nncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1,0.8
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1,1.0
O=C(Nc1cc(-n2cnc3ccccc32)ccn1)C1CC1,0.9
C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O,0.8
CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12,0.8
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1,1.0
C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)on1,1.0
CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2Cl)n1,1.0
COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(F)F)CC2)c2ccccc12,0.9
C=CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC,0.7
Cc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1,0.3
Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2c(C)n1,0.8
O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21,1.0
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,0.9
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2,0.9
CCP(=O)(O)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,1.0
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2C,1.0
Cc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C,1.0
Nc1nc2c(c(=O)[nH]1)C(c1cccc(OC(F)(F)F)c1)CC(=O)N2,0.9
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1,1.0
COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,1.0
O=C(Nc1ccc2nc(S)sc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1,0.5
COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,1.0
NS(=O)(=O)N1CCC(C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1,1.0
CC1(CN2CC[C@H](NC(=O)c3cc(-c4ccc(F)cc4F)on3)[C@@H](C(=O)NC3(c4ncccn4)CC3)C2)CC1,1.0
Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Cl)cc4)c(=O)o3)c(=O)c21,0.7
CCP(=O)(OC)c1ccc2nc(-c3ccc4ccccc4c3)oc2c1,1.0
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccnc2c1OCCO2,1.0
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)C)[C@H](C)[C@H]12,0.9
O=C(NCCc1csc(-c2ccccc2)n1)N1CCCC1,0.9
CCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,0.9
Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,0.9
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1,1.0
Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1,0.9
Nc1nc(OCc2ccccc2)c2[nH]nnc2n1,1.0
COC(=O)c1cccn1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1,0.8
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1,0.8
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1.22
O=c1oc2c(O)cccc2cc1-c1ccc(O)cc1,2.8
O=c1cc(-c2ccccc2)oc2ccc(O)cc12,3.6
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,1.88
O=c1[nH]n(C(c2ccccc2)c2ccncc2)c(=O)c2c(O)c3ccc(Cl)cc3nc12,1.1
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1,3.15
O=C1CN(C(=O)c2ccco2)C(c2ccccc2)c2cc(Cl)ccc2N1,3.0
O=C1CCC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1,3.88
O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1,3.73
O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,0.0
O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccccc1,1.02
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(Cl)c1,3.64
O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,1.77
Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(F)cc3)c(=O)c12,2.8
Nc1nc(SCc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O,1.24
Nc1nc(O)c2ncn(COCCO)c2n1,1.42
Nc1ccccc1NC(=O)c1ccccn1,1.0
Nc1ccccc1NC(=O)c1ccc(N2CCOCC2)cc1,1.2
Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O,3.18
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.77
Nc1c2c(nc3ccccc13)CCCC2,0.38
NCC(O)(c1ccccc1)c1ccccc1,0.9
NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1,2.8
NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1,2.48
NC(=O)c1ccc(Br)cc1,1.75
NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCCNC1,1.06
N=C(N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N,0.51
N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1,2.57
N#Cc1ccc(OC2CCN(C[C@@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl,2.56
N#Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccncc2c1O,3.3
Fc1ccc(C2CCN(C(=S)COCc3ccncc3)CC2)c(Cl)c1,4.23
FC(F)(F)c1cc(COCC(c2cccc(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1,4.2
Cn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21,3.8
Clc1ccc([C@@H]2CC=CCNC2)cc1Cl,1.95
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,2.95
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C,2.02
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H](C)O)CC4)cc3)n2)n1C(C)C,2.15
Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C,2.8
Cc1nc(NC(=N)N)nc2ccccc12,0.49
Cc1cccc(-c2nc3cc(Cl)ccc3[nH]2)n1,4.1
Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1,2.6
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,3.3
Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.06
Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.43
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,3.57
Cc1cc2[nH]c(=O)c(O)cc(=O)c2cc1C,1.99
Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1,1.62
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1,1.86
Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,3.0
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccncc2)c1,3.3
Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1,4.3
Cc1cc(C#N)oc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,4.34
Cc1cc(=O)oc2cc3c(cc12)CCCN3,2.7
C[C@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1,3.0
C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,3.51
C[C@@H]1C(SC2CN(C3=NCCS3)C2)=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12,2.1
C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,2.49
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.73
COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,3.9
COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,0.77
COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,0.29
COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1OC,3.1
COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1,3.28
COc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1,2.19
COc1ccc(-c2ccc3nc(N)sc3c2)cn1,3.2
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,2.8
COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,3.3
COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1OC,3.4
COc1cc(OC)c(S(=O)(=O)N(C)c2ccccc2)cc1NC(C)=O,1.1
COc1cc(F)ccc1-c1cncc(CNC2CCCCC2)c1,2.6
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2C,2.87
COc1cc(C(=O)N2CC[C@@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,3.23
CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2,1.05
CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C,1.19
COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,3.1
COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,4.0
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,2.42
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1,3.23
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,2.63
CN(C)CC/C=C1/c2ccccc2COc2ccccc21,2.15
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1,3.38
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.83
CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1,2.1
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,1.33
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,3.65
CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,2.86
CCCc1c(OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O,1.9
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.6
CCC(CC)NC(=O)c1cnn(-c2ccccn2)c1NS(=O)(=O)c1ccc(C)cc1,0.27
CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,0.79
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,2.7
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.56
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21,2.9
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F,2.41
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,2.32
CC(=O)Nc1ccc2nc(-c3cccc(F)c3)cc(O)c2c1,2.41
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C,2.94
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1,2.39
COc1cc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12,1.8
Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C1COC1,2.6
O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1,3.9
Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1,5.48
CN(C)c1nc(=O)n(-c2ccccn2)c2cc(Cl)ccc12,0.84
c1ccc2c(c1)CCCC2CCCN1CCN(C2CCCCC2)CC1,3.9
CN(C)C(=O)CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1,2.4
CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(-c2cnco2)cc1,3.7
CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1,2.4
OC1CC2(CCNCC2)Oc2c1ccc1ccccc21,2.46
COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccc(Cl)cc1,1.8
COc1cc(N2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,1.9
CC1(C)NC(=O)N(c2ccc(F)c(C(F)F)c2)C1=O,2.2
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O,2.32
Cc1cnc(C(C)(C)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CC4)n2C2CC3C2)o1,4.4
CC1(c2ccncc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O,3.04
COc1ccc(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1,2.3
Cc1noc(C)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1,2.0
COc1ccc(NC(=N)c2ccc(Cl)cc2)cc1CSC1CCCC1,3.7
COc1cc(CCc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c(F)c(OC)c1,3.2
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCO2,3.1
COc1ccc(S(N)(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1,3.6
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,2.31
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCCc2ccccc2)c1=O,3.0
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCc1ccc(Br)cc1)c1ccc(-c2scnc2C)cc1)C(C)(C)C,4.08
CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1,4.2
COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1,2.18
CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cnn[nH]5)ccc4n3)cn2)CC1,2.5
O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCc1ccccc1,2.0
CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,1.9
O=c1[nH]c(Oc2cn[nH]c2)nc2cnccc12,0.6
CN1C[C@@H]2C[C@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1,1.4
CNC(=O)c1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1,1.9
CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21,3.0
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,2.3
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3,2.4
CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C,0.37
COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@@H](O)C3COC3)c(Cl)c2C1=O,1.3
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1,3.21
N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,1.1
Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12,2.7
O=C(O)CCCOc1ccc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1,3.6
CCP(=O)(OC)c1ccc2nc(-c3ccccc3C(F)F)oc2c1,3.33
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,0.3
CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cncnc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O,3.4
CN1CCN(C(=O)C(C)(C)C)C(c2ccccc2)C1,4.9
O=C(C1CC1)N1C2CCC1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2,1.8
COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1,2.7
CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1,1.3
COc1ccc(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)cc1,2.3
C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O,3.2
O=C(CC1SCCNC1=O)Nc1ccc(O)cc1,0.1
CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cnc2C(=O)O)cc1,2.7
CNC(=O)c1c(-c2ccc(O)c(F)c2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12,1.0
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,0.95
N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N2CCCCCC2)nc1N,5.1
Cc1cc(-c2nc(C(N)=O)c(C)nc2C)ccc1-c1ccc(CC(=O)O)cc1,0.5
CN(C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O,4.9
Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1,1.9
CN1CCN(c2cc(Cl)c3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1,3.0
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccn1)CCO2,1.4
C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F,2.65
CSc1cccc(N2C(=O)CN(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1,5.0
O=c1nc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c(F)c[nH]1,2.2
CNC(=O)c1c(-c2ccc(O)cc2C)oc2ccc(O)c(CN3CCC4(COC4)C3)c12,1.0
CNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12,0.5
Cc1ccc2c(c1)c(-c1cc(C)nc3ccccc13)c(C)n2CC(=O)O,2.89
Cc1ccccc1C(=O)Nc1cc(C#Cc2ccccc2)ccn1,4.7
CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O,2.8
CC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1,1.8
Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21,2.61
CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl,1.49
CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc(Cc2ccccc2)n1,3.1
CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,0.49
CCC(C(C)=O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1,4.6
CC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1,0.74
O=C(C1CC1)N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1,3.4
CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O,3.7
COC(=O)N1CC[C@@H](Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)C1,3.1
C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)cn3)ncn2)N1S(=O)(=O)c1ccc(F)cc1,2.3
CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12,3.7
CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1,3.01
CC(C)c1cccc(OCC(=O)Nc2ccc(OCC(=O)O)c(F)c2)c1,0.15
CCC1CN(Cc2ccccc2)c2cc(Br)ccc2N1C(C)=O,7.4
COc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12,3.1
Cc1cc2c(cc1C)-c1oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c1C(=O)C2=O,4.82
O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F,3.1
Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c1F,1.12
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,1.13
O=C(C1CCN(c2ccccn2)CC1)N1N=CC[C@H]1c1ccccc1,5.1
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,1.6
CCCc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1,1.6
CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1,2.59
CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O,4.3
CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,1.3
CC(C)(C)OC(=O)N1CCCC(c2cn3nc(Cl)ccc3n2)C1,4.04
CS(=O)(=O)NC(=O)COc1ccc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1,3.0
C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1,2.7
CC(C)(C)CCNc1cc(N2CCN(C3CCCCC3)CC2)ncn1,3.84
CCN(CC)C(=O)c1ccc2c(C(=O)O)ccc(O)c2n1,1.5
CC(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1,0.48
O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1,3.0
c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1,4.96
CCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,0.6
Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1,2.7
Cc1ccc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)cc1C(=O)O,1.6
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C(F)(F)F)c2)C2CCN(S(C)(=O)=O)CC2)CC1,1.9
CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Oc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21,3.08
Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)c2cccnc12,2.6
CCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1,1.3
C=CC(=O)CCC(=O)OCC(O)COc1ccc(Cl)cc1,2.44
CCCC(Oc1ccc(-n2cc(Cl)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1,2.6
CC(C)N(C(=O)CN1C(=O)C(Cc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21)c1ccccc1,3.13
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC(F)(F)F)CC2)CC1,2.2
c1cc(-c2ccc3ncnc(Nc4ccncn4)c3c2)cc(N2CCOCC2)c1,3.1
CC(C)CS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1,2.4
O=C(CCCCCNCCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1,1.29
CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O,4.4
COc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2,1.7
COc1ccc2cc(CCC(C)=O)ccc2c1,3.18
O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,2.19
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,1.46
CNCc1cc(-c2ccccc2CO)n(S(=O)(=O)c2cccnc2)c1,0.3
C/C=C1/NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCC/N=C2/N=C(c3ccccc3)C(O)N2)NC(=O)[C@@H](C)[C@H](C(=O)O)NC1=O,4.8
Nc1ccc(-c2ccc(/C=C3\Oc4ccccc4C3=O)cc2)cn1,3.67
CCN(CC)CCNC(=O)c1cc(I)c(N)cc1OC,1.62
C[n+]1ccn(COCCC[Si](C)(C)C)c1/C=N/O,0.43
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Br)ccc3n2)cc1,4.17
Cc1cn([C@H]2CCCN([C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,1.2
CCC(C)(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,1.99
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,5.07
Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1,2.77
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1,3.8
CN(C)CCc1c[nH]c2ccc(Cc3ncn(C)n3)cc12,1.01
COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)c(F)c3)cnc2N)cn1,2.5
CCNCCN(CC)c1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12,3.52
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1,4.08
Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1,1.8
Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,3.22
CN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)[C@@H]1CCOC1,4.5
Cc1c(CN2CCCC2)cc(-c2ccc(Cl)cc2)n1CCCNc1ccnc2cc(Cl)ccc12,2.35
COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2,2.83
COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2,3.09
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.46
O=c1c2c([nH]c3cccc(Cl)c13)CCCC2,1.8
COc1ccc2c(=O)c3c([nH]c2c1)CC(C)(C)CC3,2.2
CCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1,3.0
CC(C)(C)c1cc(C(=O)Nc2cccnc2)n(Cc2ccccc2)n1,3.8
C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)c1,3.2
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cc(F)ccc4c3C2)CC1,3.0
CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NS(C)(=O)=O)CC4)nc3cc2Cl)CC1,2.5
Fc1ccc(-c2ncco2)c(C2Cc3nccn3C2)c1,2.3
C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1,0.82
CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1,0.25
Nc1nc(O)c2[nH]c(N)c(Cc3ccsc3)c2n1,1.08
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCc1nn[nH]n1,0.34
COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccc(F)cc2)c1,3.7
O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2,5.0
Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,1.44
O=C1c2ccccc2CCN1CCCN1CCN(C2CCCCC2)CC1,1.49
O=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1,4.9
COc1cc2c(cc1OC)C1CC(N)C(N3CCC(C)CC3=O)CN1CC2,0.2
O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c[nH]c2ccccc12,0.5
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccn12,1.8
CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1-c1ccn[nH]1,3.9
COc1cc(O)c2c(c1C)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2,2.32
CCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O,1.8
CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCC[18F],1.52
COc1cccc2c(=O)c3c([nH]c12)CC(C)(C)CC3,2.4
O=C(c1cc(C(F)(F)F)no1)N1CCC(c2cc3ncccc3[nH]2)C1,3.12
CCCC(Oc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1,1.5
Cc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1,4.15
C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1,2.67
c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3[nH]cnc3c2)n1,2.5
Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC2CC2)c2ccccc2)CC1,1.9
CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1,1.86
O=c1c2c([nH]c3c(F)c(F)ccc13)CCCC2,1.9
Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12,2.72
Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1,0.36
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,2.17
CNC(=O)c1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,0.9
Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1,5.0
Cc1cc(N[C@H]2C[C@@H]2c2ccccc2)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1,4.9
NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,1.1
CC(C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1,3.4
CC(C)C[C@H](NC(=O)C1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O,1.0
COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1,2.0
CCc1cc(N)cc2nc(N3CCCC3C(=O)N[C@@H](CC(C)C)C(N)=O)oc(=O)c12,1.6
CC(=O)Oc1ccccc1C(=O)O,2.57
CC(C)c1nc(-c2cccc(S(C)(=O)=O)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],0.6
C=CCN(C(=O)N(CCCl)N=O)C1CCCCC1,0.91
CC(C#Cc1cccs1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,2.4
Fc1cc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)ccn1,0.77
CCS(=O)(=O)N(Cc1cccnc1)c1cccc(-c2nc3ccccc3s2)c1,3.6
Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(CC(C)C)n1,1.4
Cc1cc(N2CCN(C)CC2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1,2.4
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCC(Cc3ccccc3)CC2)CC1,3.7
CSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1,3.2
CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1,4.4
COc1ccc(NC(=N)c2cccs2)cc1COC1CCCC1,2.7
CN(C)CCc1c[nH]c2ccc(-c3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12,1.25
O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1,2.1
N[C@H]1C[C@]1(F)c1ccc(Cl)cc1,2.23
O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1,2.7
CNCc1cc(-c2ncccc2C)n(S(=O)(=O)c2cccnc2)c1,0.53
Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1,2.0
CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1,1.14
CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cccc(F)c4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1,4.51
Cc1ccc(CO)cc1,1.8
COc1ccc(-c2cc(-c3cccc(S(C)(=O)=O)c3)cnc2N)cn1,2.3
COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c(F)c1,1.23
Cc1cc(C(=O)[O-])nn1C(C)c1cc(Cl)ccc1OCc1ccccc1,1.0
COc1ccc2[nH]c(C3CCCN(C(=O)c4ccc(F)cc4)C3)cc2n1,3.39
COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1,2.6
CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21,1.38
c1ccc2ccccc2c1,3.33
CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O,0.3
COc1ccc(NC(=N)c2ccncc2)cc1CSC1CCCC1,2.9
CC1CN(C)C(C)c2cc(C=O)[nH]c21,0.69
CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C,1.77
O=C(NC[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3)c1ccccn1,5.6
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)CC3OC1CC(N2CCOCC2)C(O)C(C)O1,2.03
COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1,4.3
O=C(O)CCc1ccc(OCc2ccccc2)cc1,1.96
Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12,3.77
Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12,5.31
CC(Oc1ccccc1F)C(=O)Nc1ccc(OCC(=O)O)c(F)c1,0.07
CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1,3.67
CCN(CC)CCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12,2.0
Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1,2.0
N[C@@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1,0.86
CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(CC#N)c2ccccc2)n1,3.1
C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1,2.47
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(C(F)F)n3)ccc2Cl)n(-c2ccccc2)n1,3.5
C[C@H](CCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,3.34
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4ncccc4c3)[nH]n2)cc1,5.2
COc1cc2ncnc(Oc3ccc(NC(=O)Cn4nnc(C(C)C)n4)cc3)c2cc1OC,3.0
CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1,3.1
CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1,2.08
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1cn[nH]c1,1.8
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C#N,1.6
CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O,1.7
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,5.4
O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCC2=O)CC1,1.96
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,1.97
COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C(C)C)n2)CC1,2.5
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.97
CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(F)(F)F)cc3Cl)cc2n1,4.5
CN1CCN(c2cc(NCC(C)(C)C)ncn2)CC1,1.75
CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccsc2)c1,0.83
CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)C1(CC=C(C)C)OC[C@@H]3[C@H]4COC(=O)Cc1ccccc1)C2=O,5.1
COc1ccc(C(=O)O)cc1-c1ccc(C#CCO)s1,0.79
Cc1nn(Cc2ccncc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2,2.2
Cc1nc2cc3ccccc3cc2c(=O)o1,2.8
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1,3.71
C[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)O,0.2