deployment/deployment_5/test.csv

SMILES,y
Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.027920136
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2.199853869
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.298044843
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,2.98227259
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,3.300817574
COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,2.442962399
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.772820272
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,1.027920136
N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,3.203705577
O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,1.027920136
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,3.440757997
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,2.290499837
O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.027920136
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,3.084600226
Cc1nn(C)c(C)c1CNc1ccc(N2CCN(C)CC2)nc1,1.027920136
O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,2.583587381
CCOc1cccc(-c2cccc(N)n2)c1,2.745395707
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.307816827
CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,2.499662344
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,2.270546082
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.671839052
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,2.25299858
CCc1nnc(Sc2nc3cc(C)nn3c3ccccc23)[nH]1,2.142401982
Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,3.121231127
Cc1nn(C)c2ncc(CNc3ccon3)cc12,1.152869054
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,3.345284314
CC(C)(C)c1csc(Cn2ccnc2-c2ccccn2)n1,3.417478502
COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.908168566
CCOc1cc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc(OCC)c1OCC,1.242429196
CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,1.567955163
CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,3.412580487
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.690718691
COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,3.026313815
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,2.65121112
CC(C)Cc1ccccc1CNCc1ccc2[nH]cnc2c1,2.883857249
CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,2.117619255
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.660476525
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,2.454623847
COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,3.345796839
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,2.277306592
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,2.410868299
CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.582188404
CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,2.359412361
COCc1ncc(CN2CCC(Oc3cccc(C)c3)CC2)cn1,2.116352006
CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.027920136
CCCn1nccc1NC(=O)c1c(C)noc1C,1.027920136
CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O,1.245315216
CCn1nccc1CNc1ncccn1,1.027920136
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,1.027920136
CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,3.400589963
CCN(CCOC)C(=O)Nc1ccc2occc(=O)c2c1,1.514640711
CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,2.421768401
CC(C)c1nccn1Cc1nc2ccccc2[nH]1,2.377286212
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,2.037928236
Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,3.311419856
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.312748421
Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,2.311897896
O=C(Cc1cccs1)NCc1ccccc1F,2.122713802
CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,2.949836759
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,2.543854567
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,3.217774167
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,2.169906505
CCC(C)(C)c1ccc(Oc2ccc(NC3=NN(c4ccccc4)C(=O)C3)cc2)cc1,1.23299611
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,2.78597368
Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,2.480632049
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.820017453
Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,2.774355626
CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,1.849259672
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,3.382335889
Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,3.158486128
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,2.945827395
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,2.691941269
c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,3.102772502
O=C(O)CCn1c2ccccc2c2ccccc21,1.056218581
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,3.034963171
Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O,1.247703282
N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1,1.692291584
Cc1ccc(NC(=O)c2ccn(C(C)C)n2)cc1N1C(=O)CCC1=O,1.283255987
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,3.278679765
c1ccc(-c2noc(C3CCNCC3)n2)nc1,1.027920136
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,3.164344229
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,2.786234503
CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,2.336153418
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,2.131159751
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,2.591758923
COCCN(Cc1cccs1)Cc1cccc(C)c1O,3.322859097
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.32842038
Cc1cc(CO)nc(N2CCCCC2)n1,2.053754341
COC(=O)CCCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1,3.280152289
COc1ccc(CC(=O)Nc2ccc(F)nc2)cc1,1.883434294
CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.464370301
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,3.115318554
O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.814254257
CCn1cc(NC(=O)c2ccccc2C)cn1,1.027920136
CC(C)N(C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,2.921467453
O=C(CC1CCNCC1)NCCc1ccccc1F,1.341157437
CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,3.182121219
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.539841088
Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C,2.422458514
CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,2.511115652
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,1.757008635
c1ccc(CN2CCn3nccc3C2)cc1,1.490843033
N#Cc1nc(-c2ccccc2)oc1NCc1ccccc1,3.393340533
COc1ccc(Cl)cc1-c1cccc(C(=O)NCCN2CCCC2=O)c1,2.942241269
O=C(NCCc1ccc(F)cc1)n1ccnc1,1.980276141
COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,2.406255667
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,3.312518816
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,2.667123137
COc1ccc(Br)c(-c2nnc(N)o2)c1,1.772439068
Cc1cccn(Cc2cccc(F)c2)c1=O,1.857248042
Cn1cnnc1CNc1ccccc1C#N,1.027920136
CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,2.709698107
COc1ccc(OC)c(C(=O)/C=C/c2ccccc2)c1,3.293024491
COC[C@@H](O)Cn1c(C)nc2ccccc21,1.027920136
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,2.921989596
O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,2.567835354
CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,3.333990256
COc1ccc2nc(C)nc(NCc3ncc(C)o3)c2c1,2.471197799
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,1.027920136
C#Cc1cccc(N(CCC(=O)NC(N)=O)Cc2cccs2)c1,3.030717892
Cc1cccc(NC(=O)c2noc3c2CCCC3)n1,3.029332228
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,2.390097489
CC(C)N(C)S(=O)(=O)N1CCC(CNC(=O)CCCn2cccn2)CC1,2.455434186
CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,2.593793186
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,2.088001348
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,2.031275125
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,2.912676313
c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,2.64325325
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.510451171
CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,3.144022817
NC(=O)c1csc(CN2CCc3cc(F)ccc3C2)c1,2.400698554
COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)C2,2.566113271
Cc1nc(Cn2nnnc2C(C)(C)C)nc2ccccc12,2.859732568
O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,2.697221494
CSc1cnc(N2CCCN(c3ncc(SC)cn3)CC2)nc1,3.267068424
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,2.71229522
CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,2.18355738
COc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,3.04908306
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,2.882886394
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,2.614855049
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,3.16770153
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,2.398681151
C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.10710817
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,1.613471827
Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,1.551913324
Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.329967073
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,2.812344392
Cc1cnc(-c2nc(NCc3cccnc3)ncc2-c2cc(C)no2)cn1,2.417443459
Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,2.590620063
Cc1ccc(C(=O)NCCc2ccc(F)cc2)o1,2.146078399
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,3.2433
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3cccs3)no2)CC1,2.368668004
CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C,1.998734361
CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.903442708
CC(C)c1nnc(NCc2ccn(C)c2)o1,1.799926107
Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,2.229090267
O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,3.104764944
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.027920136
C#CCNC(=O)N(Cc1ccccc1F)C1CCOCC1,1.549799964
Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.403240665
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.895974732
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.79698346
NC(=O)COc1ccccc1-c1ccccc1,1.878757262
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,3.218672284
Cc1nc2cc(-c3nccn3C)nn2c(NCCCN(C)C)c1C,2.778638834
NCc1cccnc1OCc1ccccc1,2.873106018
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,2.214541855
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.746696459
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,2.26011911
N#CCCN(c1ncnc2sccc12)C1CC1,2.364156856
Cc1nc(CNC(=O)c2ccc(F)c(C)c2)no1,1.027920136
COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1,2.406013599
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,2.056577102
CNCc1cc(NC)nc(C2CCCN2C(=O)C(C)(C)c2ccc(C)cc2)n1,2.184384762
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,2.2125152
COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,2.628094532
Cc1ccnc(-n2nccc2NC(=O)NC2(C)CCC2)c1,2.969096132
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,2.048927103
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.027920136
Cc1nc(-c2cccc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)c2)no1,1.479258507
Nc1cnc(Cc2ccc(F)cc2)nc1,1.188619167
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,2.756593513
O=C(O)c1ccccc1COc1cccc2cccnc12,1.093211492
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,2.320665467
c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.525446506
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,2.448468243
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,2.737356467
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(F)(F)CC1,1.635664665
N#Cc1ccccc1N1CCC(N)CC1,3.345034986
c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,2.169342269
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.05095946
CN(CCSc1ccc2nnnn2n1)Cc1ccccc1,1.027920136
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.899004751
CCNc1ccnc(-c2cccc(C(=O)NCCCc3cnn(C)c3)c2)n1,2.80180283
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.14928071
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.027920136
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.027920136
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.915410389
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,2.938167844
O=c1n(CCn2ccnc2)nnn1-c1cccs1,1.745168514
Cn1ccnc1C1CCN(C(=O)COCc2nc3cc(F)ccc3[nH]2)CC1,1.788860992
Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,3.174717296
COCCc1noc(CN(C)C(=O)c2ccc3c(c2)CCC3)n1,2.419673283
Cc1cccc(N2CCN(CCCCNC(=O)c3c(F)cccc3F)CC2)c1,2.707985538
O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,2.120439016
CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,2.217210121
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O,3.303912592
O=c1[nH]c2ccccc2n1C1CCN(Cc2coc(-c3cccs3)n2)CC1,2.677144128
Cc1c(C(=O)NCC2CCSCC2)nnn1-c1cccc2cnccc12,3.247574367
Nc1ccc2c(c1)ncn2CCc1ccccc1,1.449046204
CCCNC(=O)C1(NCc2csnn2)CCCCC1,2.180630442
NC(=O)c1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1,1.278639298
CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,2.980318405
Nc1nnc(SCCSC2CCCCC2)n1C1CC1,2.76529593
CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,2.771252261
O=C(NCc1ccc(F)cc1)c1ccccn1,1.3250228
COc1cc(-c2ccc(Cn3nc(C)cc3C)cn2)cc(OC)c1OC,2.537741041
N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,2.645033982
Nc1ccccc1-c1nc(C2CC2)no1,2.877153568
CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.803368336
Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.027920136
Cc1ccc2[nH]c(CNC(=O)c3cc(C(F)F)nn3C)nc2c1C,2.269449897
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,2.656148052
COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,2.221990307
Cc1sc2ncn(Cc3c(F)cccc3Cl)c(=O)c2c1C,2.879027029
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.782415288
Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.610351364
Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.994000227
N#Cc1ccccc1NC(=O)CCc1ccccc1,2.658640906
Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.614781248
Cc1cc(CN(C)Cc2cscn2)no1,1.397000918
Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,2.354891768
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,2.376374361
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,2.07612685
Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(-c2ccncc2)n1,2.285721545
Cc1cc(NC(=O)c2cc(F)cc(F)c2)sn1,1.888404168
Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,2.550428939
Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,2.967809036
COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,3.604436451
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,1.027920136
O=C(CCC1CCOCC1)Nc1ccc(C(=O)O)cc1,1.027920136
COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,1.958776856
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,2.781178565
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,1.637629802
O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,2.89828573
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.387407625
COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,3.525185185
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O,2.189970103
Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,2.480900497
CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,2.776868188
O=C(Nc1c(F)cccc1Oc1ccccc1)c1cnccn1,3.035037696
CCc1cc(NS(C)(=O)=O)n(C)n1,1.027920136
O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,3.279585506
Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,3.101632301
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,3.179797018
COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.027920136
O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1,1.23299611
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.17350677
CC1CCN(CCNC(=O)c2ccncc2)CC1,2.690079071
O=C(C1CCCCC1)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1,3.709121835
CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,1.027920136
CC(=O)N1c2ccc(S(=O)(=O)Nc3cccc(-c4cnco4)c3)cc2CC1C,2.438528109
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,2.322653372
Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,3.221679168
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,2.165499544
Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,2.705552413
O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,2.504750787
CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.293030906
O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.573811169
CC(C)(CNc1cnn(CCO)c1)c1ccccc1,2.510217826
CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,3.17909284
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.254523909
O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3n2CCCC3)CC1,1.027920136
O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,2.445191505
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.249442961
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,3.337312075
Cc1ccc(Cl)c(OC[C@@]2(O)CN(C3CCCC3)CC[C@@H]2O)c1,3.352061478
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,2.514890272
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,2.38811364
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,2.027019174
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.629093448
CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,2.716877733
CCCCN1CCN(C(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1,2.430244417
Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,2.745873128
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,2.484587375
O=C1NC2(CCCCC2)C(=O)N1Cc1csc(-c2ccccc2)n1,2.935432694
CCC(CC)N1CC[C@H](O)[C@@](O)(COc2cc(C)ccc2Cl)C1,3.667870235
N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,2.617562252
Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,2.379945155
CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,2.100267129
Cc1c[nH]c(C(=O)NCC2(N3CCCCC3)CCCC2)n1,2.281137949
Cc1nnc2ncc(-c3cccc4ccnn34)cn12,1.598910824
CCOCCC(=O)N1CCC2(CCCN(C)CC2)CC1,1.485210191
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,1.539414867
O=c1n(Cc2ccncc2)nc2n1-c1cc(Cl)ccc1C1=NCCN12,2.156040056
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,3.301915487
COc1ccc2nc3c(cc2c1)CNCCO3,1.9159114
C[C@@H](NC(=O)N1CCC2(CCN(C)CC2)C1)c1ccc(F)cc1,1.027920136
Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.844868424
O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.437417582
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,2.473101408
COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,3.153666112
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,3.301043893
CCc1noc(-c2ccc(C)c(N)c2)n1,2.292397859
CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1,3.351413426
CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.882735088
CN1CCC(CNC(=O)c2ncoc2-c2ccc(F)cc2)CC1,1.699941736
CN(C)c1cncc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1,3.385993749
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,2.980412007
Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.027920136
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.027920136
CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,2.252770531
COc1ccc(Cc2nnn[nH]2)cc1F,1.027920136
N#Cc1cccc(NCc2ccc(-c3cccnc3)o2)c1,2.619600407
Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,3.642941685
CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2-c2nc3ccccc3s2)C1,2.357718578
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O,2.017751002
CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,2.820328904
O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.027920136
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,3.159346381
CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,2.427534794
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.241397042
CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.027920136
Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(-c2ccn[nH]2)c1,2.608807271
O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2,2.012630569
CC(C)(C)CCCNC(=O)N1CCN(Cc2ccon2)CC1,2.794642079
COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.94899457
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.6658623
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.947551348
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,2.873401407
CC(C)CNc1nnc(SCc2ccncc2)s1,2.800070653
Cc1cc(NC(=O)c2cccs2)no1,2.899488912
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2.177972019
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.757069426
COc1ccc(C)nc1-c1ccc(OC)c(OC)c1OC,2.554897217
Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.027920136
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,2.756505268
CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,1.784560239
CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,2.772900136
CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,1.975257136
O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,3.464581643
COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,3.161578509
CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,2.07021155
COc1cc(OC)c(OC)cc1CNC(C)(C)C,2.042862847
Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,2.194960894
CC(C)OCCS(=O)(=O)N1CCc2ccccc2CC1,3.496730851
Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,3.634550721
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.711992713
Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.459844642
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.314920056
CS(=O)(=O)NCCN1CCc2c(Cl)cc(Cl)cc2C1,2.601777608
Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.027920136
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.956370158
O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.43858981
COCc1nc(-c2cc(F)ccc2F)c(C)s1,2.628320459
Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,2.987411064
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.027920136
Cc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cc(C(C)C)n1,3.348896114
O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,2.843579701
O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,2.767166259
CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,2.726353865
N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.758025755
C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,3.005442641
Cc1nc(C2CCN(c3ccc(F)cc3C#N)CC2)no1,2.72156909
CC1=C(Br)CN(CCc2nc3ccccc3c(=O)[nH]2)CC1,3.311621646
CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.027920136
COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.848847759
CCCc1cc(C(=O)Nc2ccc(-c3nnc(C)[nH]3)cc2)no1,2.462724345
CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.904785849
Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,2.544928336
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,2.647924522
CN1C(=O)c2ccc(C(=O)N(CC3CCCCC3)C3CC3)cc2C1=O,3.414878461
O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,3.094085578
O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,2.530508335
CC#CCCNC(=O)c1cccnc1C,1.333245699
Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2cccnc12,2.581841835
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,1.927796235
CC(C)c1ccc2occ(CC(=O)O)c2c1,1.027920136
CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,2.73292906
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,2.220212725
O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,3.113778957
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,2.878798599
c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,3.118970006
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,2.753110976
COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,2.521983611
O=C(Nc1nnc2n1CCCC2)c1cscn1,1.027920136
CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.724873637
Cc1ccnc(Oc2cc(N)ccc2C)c1,2.362325995
Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,2.519927699
CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.737653736
CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,2.678327138
Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,2.825639642
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,3.280922392
CO[C@@H]1CC[C@@H](N(C)C(=O)COc2c(C)cccc2C)[C@H]1O,2.209780336
O=c1[nH]c2ccccc2n1C1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1,3.038644002
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12,1.027920136
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,2.338270185
O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,2.034443953
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,1.230448921
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,2.887008186
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,2.578647231
CCN(Cc1nc(C)no1)C(=O)c1cc(C)c(C)n(C)c1=O,1.027920136
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,1.487166667
O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.422409257
Cc1nc(C)c(CNc2ncnn2C)s1,1.352143912
CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,2.860846881
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,3.0467651
CCCNC(=O)C1(NCc2cncnc2)CCCCC1,2.104049865
CCc1c(N)cnn1-c1ccccc1C,2.217907504
CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.027920136
CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,2.598863795
Cc1ccc(C)c(OCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,3.810497451
O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,3.969621762
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,2.808478357
CNC(=O)CN(C)c1cccc(F)c1C#N,1.181957861
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,2.553197076
CC(=O)N1CCC(c2ccccn2)CC1,1.027920136
Cc1cccc(NC(=O)CN(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1C,3.102586334
CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.35987341
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,2.709212277
O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,1.956379761
COc1cc(CN2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)cc(OC)c1OC,1.027920136
CCc1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1,2.274342616
COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,2.504792896
Cc1csc(Nc2ccc(C#N)cc2)n1,2.79255697
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.788882177
Cc1ccccc1-c1cc(N)n(Cc2ccccc2)n1,2.480241284
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,2.082534053
CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)cc1OCC,2.980428817
COCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1,1.027920136
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,3.490840789
Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,2.575941431
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,2.356763722
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,3.685872813
O=C1NC2(CCC2)C(=O)N1Cc1ccon1,1.027920136
Clc1ccc(CSc2nc(-c3ccccc3)cs2)cn1,3.354011769
NC(=O)COc1ncnc2ccccc12,1.027920136
CC(C)c1nc(NCc2cccnc2)n(C)n1,1.027920136
Cc1cnc(CNCc2cccc3c2OCO3)s1,2.310266241
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,1.861122024
O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,3.629710646
CC(=O)NCc1cc2n(n1)CCN(C1Cc3ccccc3C1)C2,1.027920136
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,3.503921088
Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,1.914433075
Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,1.027920136
O=C(CCc1cnn(-c2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.576211388
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.834827466
COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,2.533486077
Cc1cccc(Oc2ncccc2N)c1C,2.488247451
CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21,2.158657953
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.027920136
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)COC)n1,1.027920136
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,1.428167203
CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,2.376649942
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,3.338218563
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,1.921967246
COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,3.12682501
O=C(Nc1cnc2ccccc2n1)c1ccncc1,2.103451355
Cc1cc(N(C)CC(C)(C)O)ncc1Br,2.986764123
O=C(CCc1ccc(-c2ccccc2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.246697956
C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,3.339503514
CCCc1cnc(C)nc1N(C)CCC(C)(C)O,2.190014968
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.982488326
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,2.53699252
OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,2.055611473
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.027920136
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,2.985315978
CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,3.697944903
CCOC(=O)CNC(=O)c1ccc(O)cc1O,2.05592086
CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.027920136
Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.027920136
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,3.341612954
CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,2.15012372
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,3.161600362
O=c1c2cnccc2ncn1Cc1ccc2c(c1)CCCO2,2.449104884
C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,2.493792531
NCCOc1cccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c1,1.027920136
CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,2.298595479
COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,2.829490319
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,2.187091855
Cc1nccc(NC(=O)c2ccncc2Cl)c1Cl,1.892762235
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.027920136
Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,2.508423321
CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,2.842059159
c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,3.588207258
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,2.268123784
Clc1cccc(CNc2nc(C3CC3)no2)c1,2.218144096
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,2.594451115
N#Cc1c(F)cccc1Oc1cccnc1,1.479056784
N#Cc1ccc(CNc2cnc3ccccc3c2)o1,2.376326892
CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,2.828490398
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,2.686881049
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,3.271781916
CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,3.575702918
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2ccccc2-c2ccccc2)n1,2.358298512
COc1cc(Br)c2c(=O)[nH]c(C)nc2c1,2.170801314
COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,3.241915623
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.284769013
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,2.077589539
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.027920136
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,3.079395445
COCc1ncc(CN2CCC(Oc3ccccc3C)CC2)cn1,2.255308695
Cc1cc(CSCc2ccc(C#N)cc2)no1,3.002342769
O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.027920136
Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,2.813301376
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,2.938850824
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,2.365560985
CN1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1,2.498719839
Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.736531949
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,2.227326129
Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,3.084477612
CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,1.867455702
CNc1ncc(CN(C)CCN2CCCCC2)cn1,1.757213769
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,1.954719971
Cc1nnc(N2CCCSCC2)c(C#N)c1C,3.1844268
CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,1.027920136
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,3.397295037
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O,2.645137231
Cc1ccc(Oc2ccc(N)cc2)nn1,1.027920136
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,3.085767077
NC1(c2noc(-c3cccnc3)n2)CCCCCC1,2.647138366
Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,3.763435781
Cc1ccc(-c2ccnc(O)c2C#N)cc1,1.275909969
c1ccc(-c2cn(C3CNC3)nn2)cc1,1.455773409
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,2.746224617
CCc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCCCC2,1.637209449
COc1cc(CN2CCC(C(=O)N3CCOCC3)CC2)ccc1C,2.358239508
CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,3.015474183
CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.027920136
CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,2.74931418
Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,3.619866751
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,2.802245411
N=C(N)N/N=C/c1c(Cl)cccc1Cl,1.886518925
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,1.313846138
Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,1.445370649
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,2.846716799
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,2.736383752
CCCN1CCCN(c2ncccc2C#N)CC1,3.224870371
COc1ccccc1CNc1cn[nH]c(=O)c1Cl,2.018221845
Clc1cccc(Cl)c1Cc1n[nH]c(CCCn2cccn2)n1,2.764486232
CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,2.561770861
C[C@]1(O)CN(C(=O)Cn2cnc3ccccc3c2=O)CC[C@@H]1Oc1ccccc1,1.650365814
Cc1ccc2c(c1)cc(C(=O)N1CCOC(C(=O)N3CCc4ccccc4C3)C1)n2C,3.399656073
CCCN(CCC1=CCCCC1)C(=O)Cc1n[nH]c(=O)[nH]1,3.10539538
CCn1c(=O)n(CC)c2cc(N)ccc21,1.300921408
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,2.873526944
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,3.227190505
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,1.938339566
CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,1.750060756
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)C2CC2)CC1,2.648008529
Cc1cc(C(F)(F)F)nc(N(C)Cc2c(C)noc2C)n1,2.769927232
O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,3.438004091
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,2.268868029
CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,2.433196795
O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,3.474290146
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,2.066966643
Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,3.001873841
O=C(C1CC1)N1CCC(CNS(=O)(=O)N2CCCCCC2)CC1,3.121809582
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,2.117218249
CN(CCc1ccccn1)C(=O)Nc1nncs1,1.027920136
CN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,1.027920136
Cc1cnccc1NC(=O)COc1ccccc1C#N,2.480025637
CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,2.965628728
Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,2.375886647
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,2.179913553
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,2.714158691
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,3.65905931
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,2.363504803
Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.027920136
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,3.329049083
O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.010513658
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.798878435
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,2.600480634
Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.811286721
CCOC(=O)c1ccc(N2CCSCC2)nc1,3.474911453
c1cnc2c(Oc3ncnc4sccc34)cccc2c1,2.387852353
c1ccc(-c2noc(Cn3ccnc3)n2)nc1,1.027920136
COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.913729104
CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,2.022622173
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,2.188841335
CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,3.097606757
O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,2.79148152
CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCOCC1,1.614433159
O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,3.214697381
Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,1.954305236
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.027920136
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,2.330279811
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,2.817485378
CN(Cc1ccccn1)c1nc2ccccc2o1,2.557217174
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,1.932113394
Fc1cc(Br)ccc1CNCc1ccccn1,2.648480035
N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,1.413165598
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,2.336083316
Cc1cc(CN(C)C(=O)C(=O)Nc2ccc(F)c(C)c2)no1,2.43065867
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.746688677
CCOCC(=O)Nc1cccc(CN2CCCC2)c1,2.700245823
COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,2.420097738
O=C(Nc1ccccc1)c1scnc1-c1ccccc1,3.016727973
Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.027920136
C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,3.505014919
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,3.630252291
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,2.203019281
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,2.024633418
COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,2.717138541
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.883030825
COCCNc1c(C)c(C)nc2cc(-c3nccn3C)nn12,1.901093077
OCCOc1ccccc1OCc1ncc(Cl)cc1Cl,2.503203512
CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.027920136
O=C1NCCSc2c1sc1ccc(O)cc21,1.978326627
CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.027920136
NC(=O)CC1CCN(c2ncccn2)CC1,1.027920136