SMILES
stringlengths 14
103
| Ki
float64 -5
1.22
|
|---|---|
O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1
| -3
|
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
| 0.522879
|
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
| -2.886491
|
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
| -1.39794
|
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
| -0.079181
|
c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
| -1.39794
|
c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
| -1.770852
|
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
| -0.643453
|
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O
| -2.716003
|
COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
| -1.079181
|
CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
| -1.230449
|
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
| -1.041393
|
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
| -0.968483
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
| -1.041393
|
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1
| -2.763428
|
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
| -1.079181
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
| -1.819544
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
| -0.69897
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
| -0.322219
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
| -0.462398
|
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
| -2.30103
|
c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
| -2.39794
|
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
| -3.477121
|
CNc1nc(Nc2ccccc2)ncc1Cl
| -1.80618
|
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
| -0.845098
|
Cc1cc(-c2ccc3nc(Nc4ccccc4)nn3c2)cc(C)c1C
| -0.477121
|
CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
| -2.113943
|
Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
| 1
|
Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1
| 1
|
Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3ccc(N)nc23)c1
| 0.522879
|
Cc1ccccc1-c1nn(C)cc1NC(=O)c1cnn2ccc(N)nc12
| -0.20412
|
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2c(Cl)cccc2Cl)n1
| -0.716003
|
COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
| 0.522879
|
Cc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
| 0.221849
|
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2Cl)n1
| -0.848189
|
Cc1ccc(C)c(-c2nn(C)cc2NC(=O)c2cnn3cccnc23)c1
| -0.322219
|
O=C(Nc1cn(CCN2CCOCC2)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
| -1.801404
|
CC(C)(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
| -1.614897
|
COCC(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
| -1.222716
|
O=C(Nc1cn(CCO)nc1-c1cccc(Cl)c1)c1cnn2cccnc12
| -0.748188
|
CC(C)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
| -1.690196
|
Cc1nc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3ccc(N)nc23)s1
| -0
|
Nc1ccn2ncc(C(=O)Nc3conc3-c3cccc(Cl)c3)c2n1
| -0.278754
|
Nc1ccn2ncc(C(=O)Nc3cnoc3-c3cccc(Cl)c3)c2n1
| -1.503791
|
Nc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cccc(Cl)c3)c2n1
| -0.113943
|
Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
| -0
|
O=C(Nc1c[nH]nc1-c1cccc(Cl)c1)c1cnn2cccnc12
| -0.50515
|
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
| -0.50515
|
Cn1cc(-c2cccc(Cl)c2)c(NC(=O)c2cnn3cccnc23)n1
| -2.012837
|
Cc1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)cn1
| -0.986772
|
O=C(Nc1ccncc1-c1cccc(Cl)c1)c1cnn2cccnc12
| -0.851258
|
O=C(Nc1cccnc1-c1cccc(Cl)c1)c1cnn2cccnc12
| -1.190332
|
CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1
| -0.70757
|
Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1
| -0.39794
|
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1
| -1.075547
|
CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
| -2.963788
|
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
| -0.149219
|
Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
| 0.142668
|
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl
| -1.447158
|
CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
| -1.880814
|
OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
| -1.255273
|
OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
| -0.919078
|
c1cc2c(ncc3nnn(CC4CCNCC4)c32)[nH]1
| -3.090611
|
CN1CCC[C@H]1C(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
| -2.857935
|
c1cc2c(ncc3nnn(C4CCNCC4)c32)[nH]1
| -2.825426
|
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
| -2.687529
|
CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -2.603144
|
N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -2.082785
|
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
| -1.724276
|
c1ccc(CN2CCC[C@@H](n3nnc4cnc5[nH]ccc5c43)C2)cc1
| -1.60206
|
COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
| -1.518514
|
O[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -1.50515
|
c1cncc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)c1
| -1.447158
|
COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -1.431364
|
N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -1.322219
|
CC(C)CC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
| -1.230449
|
c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1
| -1.176091
|
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
| -1.079181
|
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
| -1
|
N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
| -0.579784
|
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1
| -0.568202
|
CC(C)n1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
| 0.30103
|
O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1
| 0.30103
|
O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCC5)c4)cccn3n2)cc1
| 0.221849
|
CC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1
| -0.041393
|
CC(C)Cn1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
| 0.30103
|
COc1ccc(-c2cccn3nc(Nc4cnn(C5CCOCC5)c4)nc23)cc1
| 0.154902
|
COc1ccc(-c2cccn3nc(Nc4cnn([C@H](C)CO)c4)nc23)cc1
| -0.146128
|
CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cc1
| 0.39794
|
CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
| 0.221849
|
COc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cc1
| -0.230449
|
Cc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1
| -0.30103
|
CCn1cc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)cn1
| -0.477121
|
CCn1cc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cn1
| -0.681241
|
Cc1cc(Nc2nc3cccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccn1
| -1.285557
|
COc1ccc(-c2cccc3nc(Nc4ccc(C(=O)O)cc4)nn23)cc1
| -0.20412
|
COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1
| -0.69897
|
Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
| -0.959041
|
Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)n1
| -1.850646
|
Cc1ccnc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
| -1.608526
|
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