deployment/deployment_0/test.csv

SMILES,y
CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,1.121494186
CN(CC1(O)CCCC1)c1ncccn1,0.675686709
NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,0.675686709
Cc1ccc(OCC(=O)Nc2cc(C)on2)nc1,0.675686709
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,1.946432613
N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,1.493234921
CC(=O)N1CCN(C(=O)CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)CC1,0.675686709
Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1,0.675686709
Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,1.953648568
Cc1cccnc1NC(=O)CCc1ccc(F)cc1,0.837651558
CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(F)cc1,0.882809041
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,2.410677714
CC(C)n1cnnc1SCOCc1ccccc1,0.675686709
CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,2.746029814
O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1,1.940097926
O=C(C1CCCN(c2ccc(Cl)nn2)C1)N1CCc2ccccc2C1,2.096193705
CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,0.983626287
Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3CCCCCC3)c2C)n1,1.64229631
O=C(CCCc1ccc(F)cc1)N1CCN(c2ccccc2)C(=O)C1,0.675686709
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,0.689220037
O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,2.597598687
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,1.71590311
CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,1.541891125
Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,2.263813537
COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,0.675686709
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,1.817796667
CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,0.675686709
CNC(=O)CCc1nc(-c2ccccn2)no1,0.675686709
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,1.021520064
CCc1[nH]nc(NC2CCC(C(=O)OC)CC2)c1C,2.718688487
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,1.834516073
C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,1.590016582
CCC(CC)NC(=O)c1ccc2ncsc2c1,0.863501301
Cc1ccc(O)c(CN2CCC(c3nc4ccccc4o3)CC2)n1,1.346704962
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,1.34964657
CCc1[nH]nc(NC2CCN(C(C)C)CC2)c1C,0.675686709
Cc1cc(C(=O)N(C)CC2CCN(CCO)CC2)cc(C)n1,0.898999271
Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.956437379
COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,1.952298315
CCc1noc(-c2ccc(CCN)cc2)n1,2.595662633
Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,1.25224605
COc1ccccc1CC(=O)NC1CCN(C)CC1,0.675686709
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,0.675686709
CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,0.675686709
CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,2.398082434
O=C(Nc1cnc2ccccc2n1)c1ccncc1,0.82445127
CCc1cc(=O)[nH]c(SCCN2CCCCC2)n1,0.675686709
CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,1.700894004
COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.044112311
Clc1ccc(NCc2ccoc2)nn1,0.675686709
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.011908613
CS(=O)(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1,1.456684804
CCCc1cc(O)nc(SCC(=O)N2CCN(C)CC2)n1,0.675686709
O=C1CC[C@H](O)[C@@H](c2cccc(Cl)c2)N1Cc1ccccc1,1.038620162
COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.761950379
Cn1cnnc1-c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)c1,1.203576775
CCOC(=O)CNC(=O)c1ccc(O)cc1O,1.535686454
Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,1.442401369
Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,1.444638031
COc1ccc(Cc2nnn[nH]2)cc1F,0.675686709
COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,1.125708926
Cc1[nH]nc(CCC(=O)NCCCOC2CCCC2)c1C,1.526804344
Cc1noc(C)c1COc1ccc2ncccc2c1,1.938479696
CC(=O)N1CCCC(C(=O)N2CCc3c(cccc3C(C)C)C2)C1,1.662918302
CC(=O)NCCOc1ccc2ccccc2n1,1.109274738
CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21,1.466897264
CCCOc1c2c(nc3cc(C4CCOCC4)nn13)CCC2,0.675686709
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,0.880813592
CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,1.749094446
Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,1.112873002
Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,0.675686709
N#Cc1cccc(CN2CCOC[C@H](O)C2)c1,0.897791982
Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,2.436401205
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,2.338143609
CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,1.66225716
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.775464809
COc1ccc(-c2nn(C)c3ccccc23)c(OC)c1OC,1.97966672
O=c1c2c(C(F)(F)F)cccc2ncn1CCc1ncc[nH]1,1.02881517
Cc1cc(C(=O)NCC2CCN(c3ccc4ccccc4n3)CC2)cnc1C,1.764213506
Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,0.675686709
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,2.171023996
Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,0.837714668
Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,0.675686709
Cc1c(C(=O)NCCc2cc3nc(-c4ccco4)ccn3n2)cnn1C,1.46169357
CCONC(=O)Cc1coc2c(C)c(C)ccc12,1.952898946
CC(C)CN(Cc1cnn(C)c1)C(=O)c1cccc(-c2cnccn2)c1,2.651701439
O=c1n(Cc2ccccn2)nc2n1-c1cc(Cl)ccc1C1=NCCN12,0.675686709
C#CCNC(=O)Cc1coc(-c2ccccc2)n1,1.430268606
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,0.675686709
Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,1.851252232
Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.177334456
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,1.05709529
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.675686709
CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,0.675686709
Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0.893095666
Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,0.977449227
c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,1.48814161
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,2.08705699
Cc1cccc(Oc2cc(CN)ccn2)c1C,0.675686709
Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,1.645746395
CC(C)C(=O)N1CCC(Nc2ncnc3ccsc23)CC1,0.675686709
CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.993700695
Cc1ccccc1-n1cc[nH]c(=O)c1=O,0.706973676
Cc1c(C(=O)Nc2cnccn2)cccc1-c1ccccn1,0.675686709
COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,2.656293734
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,1.167919843
O=C(NCc1cccc2c1OCCCO2)c1cscn1,0.884625463
CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,0.675686709
CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,0.829239428
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,1.4925369
N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,0.860697274
CN(Cc1cccc(Cl)c1Cl)Cc1cc(=O)n(C)c(=O)n1C,2.280539674
CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,1.397348966
CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,0.675686709
CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,1.611925012
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,2.057434063
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,2.122406886
CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.083395108
NCc1ccc(Oc2ccccc2)nc1,1.315697514
CN(CCc1ccccn1)c1cnc2ccccc2n1,1.936086275
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,0.675686709
O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.955577119
O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,0.675686709
Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,1.797038905
CCSCc1nc(N)c2ccccc2n1,1.481471294
COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.515582451
Nc1ccccc1-c1nc(C2CCCCCC2)no1,1.678336247
CC(C)c1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2,0.675686709
O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.456487497
O=c1cc2c(n[nH]1)-c1cnc(N3CCCCC3)nc1CC2,0.68690427
O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1,2.808403425
Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,0.675686709
N#Cc1cccc(CNCc2ccccn2)c1,0.675686709
COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,0.675686709
O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.721192109
CCOc1cc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)ccc1OC,1.424669336
Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.877521077
Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,0.990027899
Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.222404291
O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.939499285
Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,2.136016249
Cc1cc(C)n2nc(C)c(C(=O)NCC3CC3)c2n1,1.669707291
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,1.775384687
O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,2.052963129
Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,1.481858091
CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,2.451204429
OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,1.19044376
Nc1ccc(Oc2ccccc2F)nc1,0.675686709
Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.453914321
COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.211093831
CCOc1cc(N2CCOC3(CCCC3)C2)ncn1,1.572999317
COc1cc2nc(N)sc2cc1OC,0.675686709
Nc1nnc(SCCSC2CCCCC2)n1C1CC1,1.685410295
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0.675686709
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.893900404
CC(C)c1nc(S(=O)(=O)N2CC3(CC3)c3ccccc32)c[nH]1,2.897040673
Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,0.764250875
COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,0.675686709
Cc1nc2ccccc2c(C(=O)O)c1C,0.675686709
C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,2.219660482
CCNC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1,0.675686709
CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,0.675686709
Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.167524092
Cc1ccnc2[nH]c(CSCc3ccccc3)nc12,1.926254961
CCCN(C(=O)c1ccccc1N)C(C)C,0.675686709
CCOc1ccc(-c2csc(N)n2)cc1,2.008761938
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,1.306875174
CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,0.814247596
Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCc3cnn(C)c3C)c2)o1,2.247226718
CC(C)c1nc(/C=C/c2cnn(C)c2)ncc1C(=O)O,0.675686709
Cc1nc(C)c(CNc2ncnn2C)s1,0.675686709
O=C(Nc1cncc(Cl)c1Cl)c1cccc(-n2cccn2)n1,1.995424577
Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,0.740204736
CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,2.017467417
CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,0.919025765
CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,2.223900713
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.646945139
CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,2.216862327
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,0.675686709
Cc1nccn1CCNC(=O)C(C)(C)C,0.675686709
COc1ccccc1CNc1cn[nH]c(=O)c1Cl,0.675686709
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,2.380354173
c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.355029856
O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.889144768
Cn1nccc1CC1CCN(C2CCCC2)CC1,0.675686709
O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,0.95927995
c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,1.985754205
CC(=O)N1CCC(CNc2nccc3cccnc23)CC1,0.675686709
COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.25947442
O=c1c2cccnc2ncn1[C@H]1CCN(Cc2ccccc2)C1,0.675686709
NC(=O)CN1CCC(COc2ccccc2C(F)(F)F)CC1,1.110252917
CC(C)c1nnc(NCc2cc(F)cc(F)c2)o1,0.675686709
O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,1.212400703
CCc1cc2c(N(C)CCO)ncnc2s1,1.866860112
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,0.908699432
Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.030721129
CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,1.742921423
O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,0.781611782
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.616559529
CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.187577119
NCCn1cc(NC(=O)c2ccccc2)cn1,0.675686709
CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,0.894224095
CN(CCC1CCCCC1)C(=O)c1ccon1,1.606424362
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.612222088
CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.40940895
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,2.081761239
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,1.581926914
CCONC(=O)c1cncn1-c1ccc(F)cc1,0.675686709
c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,1.292056605
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,1.991761966
O=C(CN1CCSC1=O)Nc1ccccc1F,0.675686709
COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,2.258905342
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,0.675686709
Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,1.444481995
O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.114210528
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,1.721060047
CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,0.914660431
COc1ccc(-c2cc(C(C)(C)C)nc(-c3ncccn3)n2)cc1,1.334534169
CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.731274412
Cc1nn(C)c2ncc(CNc3ccon3)cc12,0.675686709
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,2.408097439
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.675686709
COc1cc(-c2cnc(NC3CC3)nc2-c2cccs2)nc(OC)n1,1.539740839
O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.804466564
CN1CCC(Cc2cccc(-c3nccs3)n2)C1,1.633205779
Cc1cc2nc(CCC(=O)N3CCc4n[nH]cc4C3)[nH]c2cc1C,1.240923479
O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,2.842470693
COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,0.675686709
CC(=O)c1ccc(OCCCCN2CCCC2)cc1,0.675686709
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,0.849726444
COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.196120893
CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,1.625353614
CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,0.675686709
CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,1.413500935
Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,1.552510041
CN(CCC#N)Cc1cc(C#N)ccc1F,0.675686709
Cc1ccnc(N2CC(O)(c3ccc(F)cc3)C2)c1C#N,1.995959697
Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,0.675686709
Cc1cc(C(=O)N(C)c2nc3ccccc3s2)cc(O)n1,0.675686709
O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12,0.675686709
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.314330783
CCc1nc(NC(=O)c2ccccc2F)sc1C,1.414455226
CCCc1ncncc1C(=O)NCc1nncn1CCC,0.675686709
O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.901223946
COCC(C)(C)C(=O)N1CCCC2(CCNCC2)CC1,0.675686709
OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.392028293
COCC1(CNS(=O)(=O)c2ccc3[nH]cnc3c2)CCC1,1.21031852
Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,0.675686709
COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.637939802
O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.971210885
CCOC1CCN(c2ccnc(C(=O)NCc3ccccc3)c2)CC1,1.261405627
Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,0.675686709
c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.389041983
CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,1.347661709
COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F,2.507164767
CCCn1cc(CNc2ncccn2)cn1,0.675686709
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.675686709
CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,0.675686709
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,0.675686709
CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,1.958988892
Cc1cc(Cl)n(-c2ccc(C#N)cc2)n1,2.020547724
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,1.989605531
CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,0.675686709
Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.3238294
Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.122576275
Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.375864714
O=C(O)c1cnn(-c2ccncc2)c1C(F)F,0.675686709
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,1.404337585
CN1CCC(O)(CNC(=O)C2CCCCCC2)CC1,0.675686709
Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.467474911
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,1.38309693
Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,0.675686709
c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,0.675686709
Oc1cc(F)ccc1-c1nc(-c2ccncc2)no1,1.632771005
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.82087111
Cc1cc(F)ccc1-c1nc(CCn2c(C)nc3ccccc32)no1,2.600096893
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,2.878301145
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.967707064
COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,0.675686709
CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1,0.771146349
CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.787757932
COC(=O)N[C@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,1.168644777
CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,0.675686709
Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.942241269
CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,0.878808932
Cc1cc(-n2nc(C)cc2N)nc(C)n1,1.770380657
NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.675686709
Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,0.777789187
Nc1nc2ccccc2n1CCCc1ccccc1,1.12577395
COCc1nn(CCCN2CCCCC2)c(=O)o1,0.675686709
Cc1cc(Cn2cnc(C#N)c2C#N)c2ccccc2n1,0.675686709
NC1(c2nc(-c3ccsc3)no2)CCCCC1,0.675686709
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1.202869588
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.151001908
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,1.733526273
CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,2.402383484
COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,2.325244658
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,0.964306782
COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,1.283007076
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,0.996380313
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.22172713
Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,2.474006353
CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,0.675686709
COc1ccccc1-n1ncc2c(=O)[nH]c(SC(C)c3ccccc3)nc21,2.350095969
CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,0.675686709
O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)c(F)c1,1.909775261
C[C@H](c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1)N1CC(Oc2ccccc2)C1,1.438194141
CC(C)c1nccn1Cc1nc2ccccc2[nH]1,0.675686709
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,2.708153952
CN(C)C(C)(C)CNc1ncnc2ccccc12,0.675686709
CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,0.675686709
CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCc2ccccn2)[C@@H]1O,2.744454933
Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,1.906663602
Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.034949147
Cc1cc(C(=O)Nc2nnc3n2CCCC3)n(C)n1,0.675686709
O=C(c1cc(F)ccc1O)N1CCN(C2CCOCC2)CC1,0.675686709
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.206556044
OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,1.098297536
Cc1cc(Nc2nnc(C)s2)cc(C2CN(C(=O)Cc3csc(C)n3)CCO2)n1,1.270795253
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,0.675686709
CCOc1ccccc1CNCCc1c[nH]c2ccccc12,2.104196802
CN(C(=O)CSC(C)(C)C)c1ccccc1C#N,1.674833595
Cc1cc(C(F)(F)F)nc(CCNC(=O)N(C)Cc2ccncc2C)n1,2.296162609
O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0.675686709
CN(C)C(=O)CCNc1ccnc2ccc(Cl)cc12,0.816638945
Oc1cncc(/C=C/c2nc(-c3ccncc3)no2)c1,1.502481745
CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,1.912965621
Nc1cnc(Cc2ccc(F)cc2)nc1,0.675686709
CC(C)c1nc(NCc2cccnc2)n(C)n1,0.675686709
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,0.675686709
CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,0.913336926
Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1,2.754670155
O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,1.190135521
Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.400555257
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,0.675686709
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,2.527626035
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,2.53226377
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1,2.426972962
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,2.649622021
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,0.675686709
Cc1cccn(Cc2ccccc2F)c1=O,0.675686709
NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,1.104862518
Fc1c(CN2CCC(c3nnc4ccccn34)CC2)cccc1OC1CC1,1.176756667
COCCN1CCOc2nc3c(C)cccc3cc2C1,1.168556407
Cc1cccc(OCCn2c(N)nc3ccccc32)c1,0.693287157
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,1.137607271
O=C(CCCOc1ccccc1)N1CCCC1,1.018284308
Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,0.675686709
Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.526261718
O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,0.675686709
Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.283052343
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.005952287
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.24089854
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,0.675686709
COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.444481995
Cc1nc2ncc3c(n2n1)CC(C)(C)CC3=O,0.675686709
O=C(NC1CCCCC1)C1=CCN(C(=O)C2CC2)C1,0.675686709
COc1ccc(=O)n(Cc2noc3c2CCCC3)n1,1.055836851
N#Cc1ccc(C(=O)Nn2cnnc2)cc1,0.675686709
CCN(CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0.675686709
CC(C)COc1ccc(C(C)(C)NCc2nnc(C3CCC3)o2)cc1,2.102111124
CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.943261973
COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,1.377470174
CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.329682569
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.75869242
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,0.675686709
O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,2.20751319
C#CCNC(=O)CCc1c(C)nn(C)c1C,0.675686709
O=C(Nc1ccc(COC2CCCC2)cc1)N1CCC(CO)CC1,0.675686709
CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.301160264
O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.168114287
CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.964019075
Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,0.675686709
O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,0.675686709
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.799271608
CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,0.675686709
CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,0.675686709
Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,1.391552567
Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,0.675686709
c1cnc(NCc2cccc3cnccc23)nc1,1.782028069
CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,2.998834093
Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,0.675686709
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,1.058577849
Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.556037017
Cc1cccc(C)c1OCCn1nnnc1C,0.675686709
OCCC1(CNc2ncc(Br)cn2)CC1,0.936815231
CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.283640389
COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.777847138
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,2.111810079
COc1cccc(F)c1NC(=O)N1CCC(N2CC=CC2)CC1,0.675686709
CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,0.675686709
CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.746712023
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,0.845903839
CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,1.448226941
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,2.148473087
Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.046104787
c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,0.675686709
O=C(Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,1.346685415
CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.960470778
Cc1cc(OCc2ccnc(Cl)c2)nnc1C,0.675686709
COc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1,2.275092424
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,2.08089333
CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,2.104937561
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,0.720985744
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.75665132
CS(=O)(=O)Nc1ccccc1-c1ccncc1,0.675686709
Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.137164145
O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.675686709
Cc1cccc(-c2cccc(C(=O)NCCC3(O)CCCC3)c2)n1,1.334915948
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.675686709
O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,2.011049993
COc1ccc(OC)c(Cn2cnc3cn(C)nc3c2=O)c1,0.675686709
CC(=O)N1c2ccccc2C[C@H]1C(=O)O,0.675686709
CC(C)CCCNC(=O)c1[nH]ncc1Br,1.217957462
Cn1nccc1C(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1,0.675686709
COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,2.470672106
O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,0.675686709
O=C1NCCSc2c1sc1ccc(O)cc21,1.688642252
CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,0.958611658
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,1.353570042
Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.217483944
O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,0.675686709
O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,0.675686709
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H]1O,2.272465891
Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,0.675686709
COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,2.892047273
CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.346450778
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.827821428
COC[C@@H](O)Cn1c(C)nc2ccccc21,0.675686709
COCCNc1ncnc2ccsc12,0.675686709
Cc1nnnn1CCN(C)c1ccccc1,0.944482672
Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,0.675686709
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,0.675686709
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,1.47950333
CCN1CCC(CCNc2ncc(C)c(N(C)C)n2)CC1,0.675686709
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,1.732305283
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,0.675686709
c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,2.390396318
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,0.675686709
CN(CCc1ccccn1)C(=O)Nc1nncs1,0.675686709
N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,0.675686709
Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,0.675686709
C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1,2.123531517
Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,0.92319219
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,0.880813592
CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,0.866346423
CN(Cc1nc2c(s1)CCCC2)c1cnccn1,2.118420158
Cc1ncccc1NC(=O)OC(C)(C)C,0.675686709
O=c1oc2cccnc2n1Cc1ccccn1,0.675686709
Cc1nnc2ccc(NCCOC3CCCCCC3)nn12,1.698213674
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.273834318
CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,0.675686709
CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.087000121
O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,1.070222633
Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1,1.295215124
Cc1noc(C2CCN(CC(N)=O)CC2)n1,0.999478534
Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,2.572128951
O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,2.296781425
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.652604075
CCC(=O)Nc1ccc(F)c(NC(=O)N2CC=C(C)CC2)c1,0.963929422
CCOc1cc(N(C)CC2CCN(C)CC2)ncn1,1.303044784
CN(Cc1ccc(N)nc1)c1nc2cc(F)ccc2o1,0.675686709
c1ccc(CC2=NCCN2)cc1,0.675686709
Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.774458569
CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.542613828
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.396948687
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0.877486528
CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,0.675686709
Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.865932668
COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,1.036229544
Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.992496079
O=C(CCn1ccc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.429332313
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.988487609
COc1cccc(C(=O)Nc2nccs2)c1,2.03616961
N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,1.312706146
CCOC(=O)c1cccnc1-c1cccc2ccnn12,0.675686709
COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,2.110606543
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,0.675686709
Cc1noc(NCc2ccc(F)cc2C)n1,0.675686709
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,1.337559088
Cc1cc(C(=O)N(C)CCCC2CCCC2)cc(C)n1,1.8057998
C#CCNC(=O)c1ccc2c(c1)OCO2,1.145755624
COc1cccc(CC(=O)N2CCOC(c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1,1.83653931
CNCCN1CCC(OCc2ccccc2)CC1,1.667537002
O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,1.564879018
Cc1ccc2oc(C(=O)N3CC[C@H](O)[C@@H](N4CCOCC4)CC3)cc2c1,1.221231613
CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,2.720869311
Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,0.675686709
CCOC(=O)c1ccc(N2CCSCC2)nc1,2.613674835
CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,0.675686709
COc1cc2cc3c(nc2cc1OC)OCCN(C1CCCCC1)C3,1.520588327
CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,0.675686709
CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,0.82445127
Cc1cccnc1NC(=O)CCn1cnc2ccccc21,0.675686709
C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.675686709
O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.8360328
Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,1.796865615
COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,0.796851749
O=C1CCCN1c1ccc(NCc2ccccn2)nc1,0.675686709
O=C([C@@H]1CCCN1C(=O)NC(c1ccccc1)c1ccccc1)N1CCCCC1,2.311514403
C#CCOc1ccc(OC)cc1C(N)=O,1.139942023
Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.967599452
COc1cc2cc(N)c(C3CCNCC3)nc2cc1OC,0.675686709
N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,0.954628378
O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,1.733935179
CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,2.156424963
CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,0.675686709
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.281601444
N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,1.943993816
c1ccc2nc(NCCn3ccnc3)cnc2c1,0.941809473
O=C(NC[C@]1(O)CCN(Cc2cccs2)C[C@H]1O)c1c[nH]cn1,0.675686709
COc1ccc2nc(CN3CCC(O)(c4ccc(C)cc4)CC3)ccc2c1,1.648516134
Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,2.209624915
Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.26218996
CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,2.051449671
NC(=O)CC1CCN(c2ncccn2)CC1,0.675686709
Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12,2.56594576
CN(C)C(=O)COc1ccc(N)c(F)c1,0.675686709
O=C(Nc1cncc2ccccc12)c1ncccn1,1.575441879
CNC(=O)c1ccc(N2CCCc3cc(OC)ccc3C2)nn1,1.073168262
Cc1cccc(N(C)C(=O)COC2CCCC2)n1,1.651054993
O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,1.160948481
COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1,1.341988169
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.917836225
O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,0.895864351
Cc1ccc(C#N)c(NCc2ccccc2-n2ccnc2)n1,1.659688064
Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.527977713
O=C(O)c1ccccc1COc1cccc2cccnc12,0.675686709
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,2.003348497
OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,0.675686709
CCCn1cnnc1CN(C)Cc1ccc(C(F)(F)F)nc1,0.675686709
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,0.675686709
COc1ncccc1C(=O)Nc1nc(C)nn1C,0.675686709
O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,1.084039781
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,2.408785883
c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,0.675686709
Cc1nc(C)c(C(=O)Nc2ccc3ncccc3c2)o1,1.125871467
CC(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1,0.909181476
CCCc1ncncc1C(=O)NCc1noc(C2CC2)n1,0.675686709
Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O,0.808346036
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,0.675686709
Cc1nc(Cn2nnnc2C(C)(C)C)nc2ccccc12,0.870345371
CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,2.259189974
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,0.675686709
CCN(CC)CC(=O)Nc1ccc(Oc2ccc(C)nn2)cc1,0.675686709
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,0.675686709
Cc1ccc2nc(CN(C)Cc3cccc(Cl)c3Cl)cc(=O)n2c1,2.801293236
c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,1.800923182
COc1ncccc1CNc1c(C#N)cnc2c(C)cc(F)cc12,2.192057039
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,1.854919088
CCOc1cc(N2CCc3nc[nH]c3C2)ncn1,0.675686709
CCN(CC)C(=O)N1CCC(C(=O)O)CC1,0.675686709
CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,0.675686709
COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,0.97735773
CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,0.675686709
CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,0.675686709
Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,0.675686709
COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1,1.911674192
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,1.1766121
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,2.056054478
CC1(C)[C@H]2CC=C(CN3CCC4(CCC(=O)N4)CC3)[C@@H]1C2,0.675686709
CCc1c[nH]c2ncnc(N3CCC(CN4CCN(C)CC4)CC3)c12,0.675686709
O=C(Nc1ccccc1-n1ccnc1)c1cccs1,1.042457375
Cc1noc(CCNc2ncnc3ccccc23)n1,0.675686709
FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.354953146
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,0.675686709
COc1ccccc1/C=C/CN1CCCC2(C1)OCCO2,1.248708736
CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,0.675686709
Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,0.675686709
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,2.552589136
CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,0.675686709
CCC(C)(C)N1CCN(C(=O)NCCc2cc(C)no2)CC1,0.675686709
Cn1nc(-c2cc(F)cc(F)c2)cc1N,1.641493941
CCc1cc(NS(C)(=O)=O)n(C)n1,0.675686709
Cc1cc(C)c2ccc(C(=O)N3CCN(c4ncc[nH]c4=O)CC3)cc2n1,0.675686709
COCCN(C)c1ccc(CN2CCOC3(CCCC3)C2)cn1,1.585031864
O=C(NCc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccon1,0.675686709
COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.675686709
CN(c1ncnc2c1cnn2CCO)C1CCCCC1,0.675686709
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,1.336679827
N#Cc1ccc(Cn2cncn2)c(F)c1,0.675686709
CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1,1.738312727
NC(=O)COc1ccccc1C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1,1.738439646
Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,1.383833312
Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,0.675686709
CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1,0.675686709
COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,0.893428842
Cc1ccc(CCNc2ccc(C#N)nc2)cn1,0.675686709
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,0.675686709
NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.05514889
Cc1[nH]nc2c1C1(CCCCC1)CC(=O)N2,0.926496789
Cc1cnc(-c2nc(NCc3ccccn3)ncc2-c2onc(C)c2C)cn1,2.066225262
CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1,1.640898636
CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,1.464638559
CNC(=O)Cc1nc(-c2cncc(C)c2)cs1,0.767601068
O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,2.360464659
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,0.675686709
CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,0.675686709
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,2.116381905
COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,1.261048643
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,1.208414481
CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,2.299814443
O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,0.675686709
Cc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cc1,1.811313546
Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,0.675686709
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,1.426136989
COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,1.543074235
O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)Cc2ccccc2)CC1,1.899962691
COc1cccc(Cc2nc3sc4c(c3c(=O)[nH]2)CCSC4)c1,2.05330514
Nc1ccc2c(c1)ncn2CCc1ccccc1,0.675686709
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,1.217194318
COc1cccc(CN(C)c2cc(N3CCCC3)ncn2)n1,2.106068448
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,0.675686709
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,1.395134107
Clc1ccc2[nH]c(COc3ccccc3)nc2c1,1.444934344
COc1ccc(-c2c(C)n[nH]c2C)cn1,0.675686709
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,1.51506541
NCc1cccnc1OCc1ccccc1,1.068185862