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Datasets:
scikit-fingerprints
/
MoleculeACE_chembl2835_ki

Tasks:
Tabular Classification
Graph Machine Learning
Text Classification
Modalities:
Text
Formats:
csv
Size:
< 1K
Tags:
chemistry
biology
medical
Libraries:
Datasets
pandas
License:
Dataset card Data Studio Files
xet
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1
MoleculeACE_chembl2835_ki
File size: 52,059 Bytes 
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SMILES,Ki
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C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21,0.3010299956639812
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12,-2.785329835010767
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21,-1.0791812460476249
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,0.3979400086720376
c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1,-1.1760912590556811
c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1,-1.792391689498254
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1,-0.380211241711606
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c1ncc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cn1,-0.3010299956639812
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CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,-0.0791812460476248
CCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,-1.6989700043360187
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CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,-1.505149978319906
CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,-1.3424226808222062
CN1CCCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,-1.041392685158225
CC1(n2cnc3cnc4[nH]ccc4c32)CCNCC1,-1.9822712330395684
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1,-0.919078092376074
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1,-0.2304489213782739
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CC(F)(F)F)CC1,-1.5185139398778875
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1,-1.6989700043360187
CC(C)C(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,-1.041392685158225
c1cc2c(ncc3ncn([C@H]4CC[C@H](NCC5CC5)CC4)c32)[nH]1,-0.9684829485539352
N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,-0.6532125137753437
N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1,-0.7708520116421442
CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,-0.4313637641589873
COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,-0.9777236052888476
COC(=O)N(C)[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1,-1.1139433523068367
COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1,-0.505149978319906
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O,-1.9542425094393248
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Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1,-0.4471580313422192
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1,-1.255272505103306
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-0.1139433523068367
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,0.0457574905606751
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Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1,-1.0
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CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2,0.2218487496163563
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2,-0.4771212547196624
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCCC1,-0.5185139398778874
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CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-0.414973347970818
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-1.0
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1O2,-1.4471580313422192
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1,-1.0021660617565078
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1,-0.6232492903979004
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1,-0.6989700043360189
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CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.568201724066995
CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.7323937598229685
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.8633228601204559
CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.9242792860618816
CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-1.2041199826559248
Cn1ccc(CCc2nc3cnc4[nH]ccc4c3n2C2CCN(CCC#N)CC2)n1,-1.1139433523068367
N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1,-1.146128035678238
Cn1ccnc1CCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.9684829485539352
N#CCCN1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1,-1.6334684555795866
N#CCCN1CCC(n2c(CCC3CCCO3)nc3cnc4[nH]ccc4c32)CC1,-0.9395192526186184
N#CCCN1CCC(n2c(CC3CCCO3)nc3cnc4[nH]ccc4c32)CC1,-1.380211241711606
N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1,-1.2041199826559248
N#CCCN1CCC(n2c(C3CCC3)nc3cnc4[nH]ccc4c32)CC1,-0.6334684555795865
CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.9590413923210936
N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1,-0.4623979978989561
CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.6627578316815741
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,-1.9237619608287
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1,0.5228787452803376
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1,1.0
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1,-0.041392685158225
CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1,-0.6901960800285137
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1,-0.4313637641589873
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCOCC1,-1.4913616938342726
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1,-1.6334684555795866
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1,-0.7160033436347992
CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1,-0.3010299956639812
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1,-0.5314789170422551
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1,-0.414973347970818
CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-1.1139433523068367
OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-0.5440680443502757
OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1,-0.041392685158225
c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1,-1.3979400086720375
c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1,-2.8721562727482928
c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1,-2.322219294733919
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1,-2.1931245983544616
CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,-2.08278537031645
CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-2.0791812460476247
N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-1.3222192947339193
c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1,-1.2041199826559248
COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1,-1.0791812460476249
COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-1.0791812460476249
O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-1.0791812460476249
c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1,-0.9294189257142929
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1,-0.8976270912904414
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,-0.7923916894982539
N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-0.7708520116421442
CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1,-0.6720978579357175
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1,-0.380211241711606
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1,-0.3222192947339193
N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1,-0.1760912590556812
O=C(Nc1ccncc1)c1ccc(Cl)cc1Cl,-3.662757831681574
O=C(Nc1ccncc1)c1c(F)cccc1F,-3.4913616938342726
CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1,-3.462397997898956
COC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1,-3.4149733479708178
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1,-3.380211241711606
O=C(Nc1ccncc1)c1c(Cl)cccc1Cl,-3.342422680822206
O=C(Nc1ccncc1)c1cc(Cl)ccc1Cl,-3.322219294733919
O=C(Nc1ccncc1)c1cc(C(F)(F)F)ccc1Cl,-3.3010299956639813
Nc1cccc(Cl)c1C(=O)Nc1ccncc1,-3.230448921378274
O=C(Nc1ccncc1)c1c(F)cccc1Cl,-3.230448921378274
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1c(Cl)cccc1Cl,-3.1760912590556813
O=C(Nc1ccnc2[nH]ccc12)c1c(Cl)cccc1Cl,-3.041392685158225
O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(Cl)cccc1Cl,-3.0
O=C(Nc1ccnc(Nc2ccccn2)c1)c1c(Cl)cccc1Cl,-3.0
O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(Cl)cccc1Cl,-2.690196080028514
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1,-2.633468455579586
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cn1,-2.5563025007672873
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cccc1Cl,-2.3010299956639813
O=C(Nc1ccnc(O)c1)c1c(Cl)cccc1Cl,-2.0
CN(c1ncnc2c(=O)[nH]ccc12)C1CCCC1,-3.5440680443502757
CCOC(=O)[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12,-3.505149978319906
O=c1[nH]ccc2c(OC3CCCC3)ncnc12,-3.447158031342219
O=c1[nH]ccc2c(NC3CCCC3CO)ncnc12,-3.0791812460476247
O=c1[nH]ccc2c(NC3CCOCC3)ncnc12,-2.9508514588885464
O=c1[nH]ccc2c(NCc3ccccc3)ncnc12,-2.8573324964312685
CC(C)(C)CNc1ncnc2c(=O)[nH]ccc12,-2.8512583487190755
O=c1[nH]ccc2c(N[C@@H]3CCCOC3)ncnc12,-2.82020145948564
O=c1[nH]ccc2c(NCC3CCCC3)ncnc12,-2.808885867359812
O=c1[nH]ccc2c(Nc3ccc(Cl)cc3)ncnc12,-2.785329835010767
O=c1[nH]ccc2c(NC3CCCC3O)ncnc12,-2.656098202012832
N#C[C@H]1CCC[C@H]1Nc1nc(N2CCCCC2)nc2c(=O)[nH]ccc12,-2.643452676486187
O=c1[nH]ccc2c(NC3(CO)CCCC3)ncnc12,-2.61066016308988
O=c1[nH]ccc2c(NC3CCCCCC3)ncnc12,-2.5998830720736876
N#C[C@H]1CCC[C@H]1Nc1nc(N2CCOCC2)nc2c(=O)[nH]ccc12,-2.57978359661681
O=c1[nH]ccc2c(N[C@@H]3C[C@H]4CC[C@@H]3C4)ncnc12,-2.4955443375464483
CN(CCO)c1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1,-2.447158031342219
O=c1[nH]ccc2c(NC3CCCCC3)ncnc12,-2.3710678622717363
O=c1[nH]ccc2c(NCCC3CCCCC3)ncnc12,-2.1789769472931693
O=c1[nH]ccc2c(NC3CCC3)ncnc12,-2.0791812460476247
CC(C)(C)Nc1ncnc2c(=O)[nH]ccc12,-1.9912260756924949
O=c1[nH]ccc2c(NC3CCCC3)ncnc12,-1.8750612633917
N#C[C@H]1CCC[C@H]1Nc1nc(-c2ccccc2)nc2c(=O)[nH]ccc12,-1.255272505103306
CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1,-0.6627578316815741
CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1,-0.4771212547196624
N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12,-0.3010299956639812
Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cc(Cl)ccc2C)n1,-0.8692317197309762
O=C(Nc1c[nH]nc1-n1cc(Cl)ccc1=O)c1cnn2cccnc12,-2.88930170250631
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1,-2.041392685158225
O=C(NC1CCOCC1)c1cnn2ccc(NC3Cc4ccccc4C3)nc12,-1.66838591669
Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1,-0.4623979978989561
COc1ncc(C#N)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12,-0.6812412373755872
COc1ccc(Cl)cc1-c1nn(CC(O)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cnn2cccnc12,-0.1760912590556812
CC1CCCCN1c1nn(CC(C)(C)O)cc1NC(=O)c1cnn2cccnc12,-1.9339931638312424
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cc(Cl)ccc2C)n1,-1.6646419755561257
COc1ccc(Cl)cc1-c1nn(CC(=O)N2CC=CCC2)cc1NC(=O)c1cnn2cccnc12,0.3010299956639812
O=C(NC1CCC(O)CC1)c1cnn2ccc(NC3CCc4ccccc43)nc12,-1.4578818967339924
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cc(C#N)ccc2C)n1,-1.6053050461411094
Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2ccccc2C)n1,-1.4756711883244296
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2Br)n1,-2.1172712956557644
COc1ccc(Cl)cc1-c1c(NC(=O)c2c(N)nn3cccnc23)cnn1CC(N)=O,-0.3222192947339193
COc1ccc(Cl)cc1-c1nc(C)sc1NC(=O)c1cnn2cccnc12,0.1549019599857432
COc1cnc(C(F)(F)F)cc1-c1nn(CC(C)(C)O)cc1NC(=O)c1cnn2cccnc12,-1.0791812460476249
O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1cnn2cccnc12,-3.0791812460476247
O=C(Nc1ccncc1-c1cccc(F)c1)c1cnn2cccnc12,-2.184691430817599
COc1ccc(F)cc1-c1nn(CC2(O)CCOCC2)cc1NC(=O)c1cnn2cccnc12,-0.3617278360175928
COc1ncc(Cl)cc1-c1nn(CC(=O)N(C)C)cc1NC(=O)c1cnn2cccnc12,-0.2041199826559248
Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1,-1.4533183400470375
COc1ccc(Cl)cc1-c1c(NC(=O)c2cnn3cccnc23)cnn1CCO,-0.6434526764861874
Nc1ccn2ncc(C(=O)Nc3ccnn3-c3cc(Cl)ccc3Cl)c2n1,-1.24551266781415
O=C(Nc1ccnn1-c1ccccc1Cl)c1cnn2cccnc12,-1.92272545799326
CCOc1ccc(Cl)cc1-c1nn([C@H]2CCCC[C@@H]2O)cc1NC(=O)c1cnn2cccnc12,-0.5797835966168101
Nc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3Cl)c2n1,-0.4471580313422192
Cc1cc(NC(=O)c2cnn3ccc(Nc4cccc(C(F)(F)F)c4)nc23)on1,-1.5563025007672873
COc1ccc(Cl)cc1-c1nn(CC(=O)N2CCCC2C)cc1NC(=O)c1cnn2cccnc12,0.1549019599857432
COc1ccc(C#N)cc1-c1nn(Cc2nncn2C)cc1NC(=O)c1cnn2cccnc12,-0.6232492903979004
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cc(Cl)ccc2Cl)n1,-1.545307116465824
N#CC1CCN(c2n[nH]cc2NC(=O)c2cnn3cccnc23)CC1,-2.24551266781415
Cc1nc(-c2ccccc2C)c(NC(=O)c2cnn3ccc(N)nc23)s1,-1.1818435879447726
COc1ccc(C#N)cc1-c1nn(CC2(O)CCCC2)cc1NC(=O)c1cnn2cccnc12,-0.0
COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1,-2.2355284469075487
O=C(Nc1cn(C2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.2095150145426309
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1426675035687315
CN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.1023729087095585
O=C(Nc1cn(CC(=O)N2C[C@@H]3CNC[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1804560644581313
CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.0757207139381183
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1487416512809247
CN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5ccc(N)nc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,-0.041392685158225
Cc1cnc2c(C(=O)Nc3cn(CC(=O)N4C[C@@H]5CN(C)C[C@@H]5C4)nc3-c3cc(Cl)ccc3OC(F)F)cnn2c1,-1.9838066419784153
CN1CC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2C1,0.1487416512809247
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F,0.1870866433571444
CCN1CC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2C1,-0.021189299069938
CC(C)N1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,-0.1139433523068367
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCc4ccccc4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1366771398795441
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCO)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0569048513364725
O=C(Nc1cn(CC(=O)N2C[C@H]3CN(C(=O)OCCCO)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2757241303992109
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCN(C(=O)OCc5ccccc5)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1487416512809247
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCCC4=O)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2518119729937995
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1426675035687315
O=C(Nc1cn(CC(=O)N2CC[C@@H]3CNCC[C@@H]32)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2924298239020636
O=C(Nc1cn(CC(=O)N2CC[C@H]3CNC[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3279021420642826
CC(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1,0.0268721464003013
CCOC(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1,0.1549019599857432
CN1C[C@H]2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.1804560644581313
O=C(Nc1cn(CC(=O)N2CC[C@H]3CN(CC4CCOCC4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1135092748275181
CS(=O)(=O)CCCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.3372421683184259
CC(C)CN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.0861861476162833
CS(=O)(=O)CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.431798275933005
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOC4=O)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3372421683184259
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC(F)(F)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1804560644581313
CS(=O)(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1,0.3279021420642826
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCN(C(=O)C5CCOCC5)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2924298239020636
CN(C)C(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1,0.0757207139381183
CN1C[C@H]2[C@@H](c3ccccc3)N(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)[C@@H](CO)[C@H]2C1,-0.041392685158225
COCCCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.0555173278498313
CC1(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)COC1,0.2596373105057561
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1870866433571444
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4(O)CCCCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2365720064370627
N#CC1(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CCCCC1,0.4814860601221125
CC(C)(O)CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1,0.00436480540245
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCOC(=O)N4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0374264979406236
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCCCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1870866433571444
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4C(=O)Cc5ccccc54)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1191864077192086
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCOC(=O)C4CCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0705810742857072
CN1CCC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CCC21,0.1307682802690238
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F,0.2291479883578558
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC(F)(F)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F,0.2218487496163563
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC(F)(F)F)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3010299956639812
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCOCc4ccc(Cl)cc4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.041392685158225
CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4685210829577448
CN(C)C1CN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.1804560644581313
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.2676062401770315
NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2365720064370627
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0506099933550872
COCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1307682802690238
O=C(Nc1cn(CC(=O)N2CCC(N3CCCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0655015487564322
CN(C)CC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1739251972991735
CN(C)CCOC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1487416512809247
CN(C)CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0132282657337551
CCNC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1804560644581313
CN(C)CC1(c2ccccc2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3665315444204134
NC[C@@H]1CCCN1C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,-0.7283537820212285
CN(C)C[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,-0.0681858617461616
CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0293837776852096
O=C(Nc1cn(CC(=O)N2CCC(NC3CCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0409586076789063
CN(CCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0655015487564322
CN(CCc1ccccn1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1426675035687315
N#CCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3979400086720376
CN(C)C(=O)CCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.2355284469075489
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0555173278498313
CN(CCc1ccc(O)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0222763947111522
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(O)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1249387366082999
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(Cl)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0362121726544447
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(C(F)(F)F)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1072099696478683
CN(CCc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0791812460476248
COc1ccc(CCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,0.0969100130080563
CN(CC1(C)COC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2006594505464183
CN(CCc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0644579892269184
CN(Cc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1023729087095585
CN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3979400086720376
CN(CCOc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0757207139381183
CN(CCC1CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1739251972991735
CN(CC(F)(F)c1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2076083105017461
O=C(Nc1cn(CC(=O)N2CCC(N(CCc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.5998830720736879
CN(CCOc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0315170514460648
CN(CCOc1ccccc1Br)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.1613680022349748
CN(CCOc1ccccc1Cl)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0374264979406236
CN(CCOc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0132282657337551
CCCCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.3926969532596657
C=CCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.5078558716958309
Cc1ccc(OCCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,-0.0170333392987803
O=C(Nc1cn(CC(=O)N2CCC(CN3CCC(F)(F)CC3)(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.4913616938342727
CN(CC1Oc2ccccc2O1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3467874862246563
CN(Cc1cccc(Oc2ccccc2)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0755469613925307
CN(CC1(C#N)CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2839966563652008
CCCCN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.1072099696478683
O=C(Nc1cn(CC(=O)N2CCC(N(Cc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.5751878449276611
CC1(CN(CCC(F)(F)F)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1,0.2924298239020636
O=C(Nc1cn(CC(=O)N2CCC(N(CCC(F)(F)F)Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.4099331233312945
CN(Cc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.08278537031645
CN(Cc1ccc(C(C)(C)C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5228787452803376
CN(Cc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.619788758288394
CN(Cc1cccc(Br)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5686362358410126
CN(CCCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.3483048630481606
C[N+](C)(CCCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.08278537031645
CC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,0.2146701649892329
CN(Cc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2006594505464183
CCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,0.1079053973095195
CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0492180226701816
Cc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)c(C)c1,-0.0569048513364725
CN(Cc1ccc2ccccc2c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.041392685158225
CN(Cc1ccc(F)c(Br)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0293837776852096
O=C(Nc1cn(CC(=O)N2CCC(NC(c3ccccc3)C(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2441251443275086
CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(Cc1ccccc1)C(F)(F)F,-0.8135809885681919
CN(CC(C)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4814860601221125
O=C(Nc1cn(CC(=O)N2CCC(N3Cc4ccc(Cl)cc4C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2839966563652008
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.1938200260161128
CN(C)CCOC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2757241303992109
CN(C)C1CN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.2839966563652008
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1079053973095195
CN(CCO)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3372421683184259
COCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1674910872937636
CC(=O)NCCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.2174839442139062
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)N3CCCCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1191864077192086
CC(=O)N1CCC(N2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.2676062401770315
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCNC(=O)c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2441251443275086
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCN3CCCC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.3467874862246563
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2596373105057561
CN(C)C(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1938200260161128
CNC(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0915149811213502
CC(=O)NCCCN1CCC(n2cc(NC(=O)/C(C(=N)N)=C3\N=CC=CN3)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1366771398795441
CN(CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C(=O)c1ccccc1,-0.3010299956639812
O=C(CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)NC1CCOCC1,-0.0334237554869497
O=C(CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)NC1COC1,-0.1903316981702915
CN1CCN(CCCN2CCC(n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1=O,-0.1522883443830564
O=C(Nc1cn(C2CCN(CCCN3CCCC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1931245983544616
CCNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.1846914308175988
CNC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.1205739312058499
O=C(Nc1cn(C2CCN(CCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.3263358609287514
O=C(Nc1cn(C2CCN(CCCN3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.3654879848908996
CNC(=O)CCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.4800069429571506
O=C(Nc1cn(C2CCN(CCCN3CCS(=O)(=O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0899051114393979
NC(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2291479883578558
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCN3CCNC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1611509092627447
CN1CCN(CCCN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1=O,0.3565473235138126
NC(=O)CCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4202164033831898
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCN3CCN(Cc4ccccc4)C3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.0409586076789063
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCC(=O)NCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2757241303992109
CNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.167317334748176
O=C(Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0644579892269184
NC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.2227164711475832
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCCNCC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1426675035687315
CN1CCCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0555173278498313
CC(=O)N1CCC(CN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.2365720064370627
CC(C)CN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1739251972991735
CCOC(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1079053973095195
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1674910872937636
CS(=O)(=O)CCCN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3467874862246563
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,-0.0899051114393979
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,-0.4828735836087537
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCOCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,-0.0969100130080564
Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCCOCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,-0.2988530764097066
CN1CCC(n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1191864077192086
CN(CC1(C#N)CCCCC1)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1,-0.8481891169913987
CN(C)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.1003705451175629
CN(CCC#N)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.4132997640812518
CN(C)CC1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.4297522800024079
CN(C)CCC1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.4668676203541094
CN(CCc1ccccc1)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.6989700043360189
CN(CCCC(N)=O)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.3483048630481606
O=C(Nc1sc(N2CCC(N3CC(F)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.3579348470004537
O=C(Nc1sc(N2CC(N3CCCCC3)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1335389083702175
O=C(Nc1sc(N2CCC(N3CC(F)(F)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.2405492482825997
CN(C)C1CCN(C(=O)C2CCN(c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2)CC1,0.0506099933550872
CN(CC(F)(F)F)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.4345689040341987
CCCCN(C)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.0863598306747482
CN(CC1(C)COC1)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.093421685162235
CN(Cc1ccccc1)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.7032913781186614
CN(CC(F)(F)F)C1CCN(C(=O)C2CCN(c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2)CC1,-0.041392685158225
CN(CC1(C#N)CCCCC1)C1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.7387805584843692
CN(CC1(C#N)CCCCC1)C1CCN(C(=O)C2CCN(c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2)CC1,-0.3010299956639812
CN1CCN(c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,0.0969100130080563
O=C(Nc1sc(N2CCN(CCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-1.1473671077937864
O=C(Nc1sc(N2CCN(CC3CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0043213737826425
O=C(Nc1sc(N2CCN(CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1398790864012364
CN(C)CC#Cc1nc(-c2cc(Cl)ccc2OC(F)F)c(NC(=O)c2cnn3cccnc23)s1,0.1079053973095195
CCCCN(C)CC#Cc1nc(-c2cc(Cl)ccc2OC(F)F)c(NC(=O)c2cnn3cccnc23)s1,0.7958800173440752
CN1CCC2(C1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2,-0.041392685158225
CN1CCC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C2)C1,0.0409586076789063
CN1CCC2(CC1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)CCO2,-0.173186268412274
CN1CC2(C1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2,-0.0681858617461616
CN1CCC2C(C1)OCCN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,-0.1238516409670858
CN1CCC2(CC1)CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2,-0.0530784434834196
O=C(Nc1cn(CC(=O)N2CC3(CCNCC3)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0293837776852096
CN1CC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1,-0.0043213737826425
O=C(Nc1cn(CC(=O)N2CCC3(CNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2518119729937995
O=C(Nc1cn(CC(=O)N2CC3(CCNC3)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0863598306747482
CN1CC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C2)C1,0.0362121726544447
CN1CCC2(CC1)CCN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2,0.2676062401770315
O=C(Nc1cn(CC(=O)N2CCC3(CCNC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3565473235138126
CN1CCC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1,0.2518119729937995
CC(C)CN1CCC2(CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1,0.4089353929735008
O=C(Nc1cn(CC(=O)N2CCC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)C3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3872161432802645
CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2596373105057561
O=C(Nc1cn(CC(=O)N2CCN(CCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3279021420642826
COCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4202164033831898
O=C(Nc1cn(CC(=O)N2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2146701649892329
O=C(Nc1cn(CC(=O)N2CCN(CCOCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2676062401770315
CS(=O)(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1307682802690238
CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1079053973095195
O=C(Nc1cn(CC(=O)N2CCN(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3872161432802645
N#Cc1ccc(N2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,0.494850021680094
N#Cc1ccc(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1,0.3467874862246563
CN1CCCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.1903316981702915
O=C(Nc1cn(CC(=O)N2CCCN(CCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.0
O=C(Nc1cn(CC(=O)N2CCN3CCCCC3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0604807473813814
CN1[C@H]2CC[C@@H]1CN(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)C2,0.0222763947111522
CN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3098039199714863
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCN(CCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.3098039199714863
COCCN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4559319556497244
CN1CCCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0334237554869497
CCN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2596373105057561
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCN(CC3CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2076083105017461
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F,0.1366771398795441
C[C@H]1CN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C[C@@H](C)N1,0.0809219076239261
CN(C)C1CCN(C(=O)c2ccc(-c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)cc2)CC1,0.2518119729937995
O=C(Nc1sc(-c2ccncc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.2121876044039577
CN(C)Cc1ccc(-c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)cc1,0.2518119729937995
O=C(Nc1sc(-c2ccc(CN3CC(F)C3)cc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1172712956557642
O=C(Nc1sc(-c2ccc(CN3CC(F)(F)C3)cc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.4668676203541094
CN1CCN(c2ccc(-c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)cc2)CC1,-0.0681858617461616
CN1CCN(C(=O)c2ccc(-c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)cc2)CC1,0.0315170514460648
CN(C)C1CCN(Cc2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.8887409606828927
CN(CCc1ccccc1)Cc1nc(-c2cc(Cl)ccc2OC(F)F)c(NC(=O)c2cnn3cccnc23)s1,-1.252853030979893
CN1C[C@H]2CN(Cc3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)C[C@H]2C1,-0.7664128471123994
O=C(Nc1sc(CN2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,-0.1760912590556812
CN1C[C@H]2CN(C(=O)c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)C[C@H]2C1,-0.4297522800024079
CN(C)C1CCN(C(=O)c2nc(-c3cc(Cl)ccc3OC(F)F)c(NC(=O)c3cnn4cccnc34)s2)CC1,-0.5599066250361124
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.619788758288394
O=C(Nc1cn(CC(=O)N2CCC[C@H]2C(O)CO)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1804560644581313
O=C(Nc1cn(CC(=O)N2CCC[C@H]2CO)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3098039199714863
CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.4814860601221125
O=C(Nc1cn(CC(=O)N2CCC(O)(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.4814860601221125
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCOC(CO)C2)nc1-c1cc(Cl)ccc1OC(F)F,0.3098039199714863
O=C(Nc1cn(CC(=O)N2CCC(CO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.4685210829577448
O=C(Nc1cn(CC(=O)N2CCC(OCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.5086383061657274
O=C(Nc1cn(CC(=O)N2CCC(O)(c3ccncc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.638272163982407
O=C(Nc1cn(CC(=O)N2CCOC(CO)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2924298239020636
O=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.619788758288394
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(O)(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.4089353929735008
CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4089353929735008
N#CC1(c2ccccc2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3187587626244128
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(F)(F)C2)nc1-c1cc(Cl)ccc1OC(F)F,0.7695510786217261
N#CC1(c2ccccc2)CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2596373105057561
O=C(Nc1cn(CC(=O)N2CC=CCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.8239087409443188
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(Oc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2146701649892329
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCC(O)(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F,0.2676062401770315
O=C(Nc1cn(CC(=O)N2CCC(F)(F)C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.4559319556497244
O=C(Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2365720064370627
O=C(Nc1cn(CC(=O)N2CCC(O)(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.5228787452803376
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F,0.619788758288394
O=C(Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)NCC1(CO)CC1,0.2676062401770315
O=C(Nc1cn(CC2(O)CCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.4089353929735008
CN(C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)C1(CO)CC1,0.5376020021010439
COCCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.0506099933550872
NCCn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.3098039199714863
CN[C@@H]1CCC[C@H](n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.585026652029182
Nc1nn2cccnc2c1C(=O)Nc1cn([C@H]2C[C@@H](N)C2)nc1-c1cc(Cl)ccc1OC(F)F,0.494850021680094
CN[C@H]1C[C@@H](n2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1,0.2839966563652008
CCN(Cc1ccnc(C)c1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.4202164033831898
CCN(Cc1ccnc(Cl)c1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.5528419686577808
CCN(Cc1cccnc1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.4814860601221125
CN(C)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1,0.2218487496163563
CN(CC(F)(F)F)C1CCN(C(=O)c2ccc(-n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)cc2)CC1,-0.2787536009528289
N=C(N)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.1079053973095195
N=C(N)CCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.2146701649892329
CCOC(=O)CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,-0.0606978403536116
O=C(CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)OC1CCCC1,-0.1613680022349748
O=C(Nc1cn(CC(=O)N2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.619788758288394
CCOC(=O)[C@@H](N)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,-0.1271047983648076
O=C(O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2839966563652008
O=C(O)CNC1CCN(CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0969100130080564
CSCCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,0.3979400086720376
O=C(Nc1cn(CCNCc2ccccc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.6777807052660807
O=C(Nc1cn(CCNCc2ccccn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.2076083105017461
O=C(Nc1cn(CCNCc2ccncc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.1426675035687315
CC(c1ccccc1)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3187587626244128
CC(C)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.1938200260161128
CC1(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1,0.2518119729937995
CCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3010299956639812
O=C(Nc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.5086383061657274
O=C(Nc1cn(CC(=O)N2CCN(CCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3979400086720376
COC(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5086383061657274
O=C1CCC(Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)O1,0.1674910872937636
O=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.0222763947111522
CN(C)C(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3872161432802645
O=C(Nc1cn(CCNCc2ccccc2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.6777807052660807
O=C(Nc1cn(CCNCc2cccc(O)c2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.6020599913279624
O=C(Nc1cn(CCNCc2ccc(O)cc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.6777807052660807
COC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5228787452803376
O=C(Nc1cn(CC(=O)N2CCC(N3CCC(O)CC3=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.4089353929735008
COC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4089353929735008
CCOC(=O)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3098039199714863
COC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.1611509092627447
CCOC(=O)C1CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.1611509092627447
COC(=O)C1(C)CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.0757207139381183
O=C(Nc1cn(CC(=O)N2CCC(C(=O)OCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12,0.3098039199714863
CCOC(=O)C1(C)CCN(CCN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.0809219076239261
CN(C)CCOC(=O)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4436974992327127
CC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3872161432802645
CN(C)CCOC(=O)C1(C)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3565473235138126
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COC(=O)CCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2291479883578558
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CN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.2596373105057561
CN1CCN(CC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.3665315444204134
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CN(CC1=CC(=O)OC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.4814860601221125
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CCOC(=O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1,-0.7024305364455253
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CCOC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,-0.0293837776852096
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C[C@@H](Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)N(C)C,-0.1367205671564068
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CC1CN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CCN1C,0.1804560644581313
CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(C)(C)C1,0.2518119729937995
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CN(C)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.0655015487564322
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N#C[C@H]1CCCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1,0.5228787452803376
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CN(CCC#N)C1CCC(=CCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2441251443275086
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CN(C)C(=O)CN1CCC(CN2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.1023729087095585
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CN1CCC2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC21,0.2924298239020636
CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1(C#N)CC1,0.5376020021010439
CN(CC1OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3767507096020995
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N#CC1(NC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.6020599913279624
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CN(CC1(C)OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.2291479883578558
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CN1CCCC2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC21,0.3372421683184259
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N#CC1CN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1,0.3467874862246563
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CN1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C(=O)C1,0.4436974992327127
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CN1CCC(n2cc(Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)nn2)CC1,0.3979400086720376
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CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1COC1,0.5228787452803376
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N#CCCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3979400086720376
N#CC1CCN(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.4202164033831898
CC(F)(F)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5086383061657274
CN(CCCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.3098039199714863
CN(CC(C)(C)C#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.619788758288394
CC(C)(C#N)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.5686362358410126
CN(CC1(C#N)CC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1,0.619788758288394
N#CC1(CNC2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1,0.4436974992327127
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