smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
CCCN(C)c1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3 | CHEMBL2153304 | 2.28 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCC(C3)C(=O)O | CHEMBL2153188 | 1.72 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](CC(=O)O)C3 | CHEMBL2153190 | 2.18 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCCCC3C(=O)O | CHEMBL2153187 | 1.36 |
CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O | CHEMBL2153189 | 1.6 |
CCCNc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3 | CHEMBL2153303 | 2.33 |
CCCOc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@@H](CC(=O)O)C3 | CHEMBL2153302 | 2.81 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1 | CHEMBL445162 | 3.13 |
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1 | CHEMBL256348 | 2.7 |
Clc1ccc2OCOc2c1Nc3ccnc(Nc4ccccc4)n3 | CHEMBL402934 | 3.9 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4OCOc34)n2)c1 | CHEMBL1270569 | 2.83 |
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(c1)C(=O)N | CHEMBL498404 | 2.28 |
NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1 | CHEMBL257553 | 2.97 |
CS(=O)(=O)c1cccc(Nc2nccc(n2)N(CC#N)c3c(Cl)ccc4OCOc34)c1 | CHEMBL1271081 | 3.16 |
CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | CHEMBL258175 | 1.68 |
CC(C)N1CCN(Cc2cnc(c(F)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | CHEMBL256998 | 1.6 |
CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1 | CHEMBL258177 | 1.28 |
CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | CHEMBL402542 | 1.81 |
CCN1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1 | CHEMBL256985 | 1.14 |
CC(C)N1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | CHEMBL258176 | 1.44 |
CCN1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | CHEMBL255244 | 1.2 |
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | CHEMBL509 | 2.33 |
Cc1cccc(Nc2ccccc2C(=O)O)c1C | CHEMBL686 | 1.89 |
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | CHEMBL404108 | 1.02 |
N(c1ccccc1)c2ccccc2 | CHEMBL38688 | 3.2 |
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F | CHEMBL23588 | 2.01 |
OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl | CHEMBL139 | 1.08 |
COc1ccc(Nc2ccccc2C(=O)O)cc1 | CHEMBL1596993 | 1.2 |
CNC(=O)c1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1 | CHEMBL2325726 | 1.7 |
Cc1ccc2[nH]ccc2c1c3nc(cc(n3)C4(CC4)S(=O)(=O)C)N5CCOCC5 | CHEMBL2325719 | 1.7 |
C[C@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | CHEMBL2325696 | 2.8 |
CC[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | CHEMBL2325698 | 3 |
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5 | CHEMBL2325704 | 2.2 |
C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | CHEMBL2325697 | 2.7 |
COc1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1 | CHEMBL2325695 | 2.4 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1 | CHEMBL398295 | 3.97 |
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 | CHEMBL249789 | 3.99 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@@H]([C@@H](O)[C@H]5O)C(=O)N)c4n1 | CHEMBL266922 | 2.05 |
OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 | CHEMBL249790 | 4.17 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1 | CHEMBL250687 | 3.99 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1 | CHEMBL274713 | 3.87 |
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccccc5)nc(SCCC(F)(F)F)nc23 | CHEMBL249584 | 4.06 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)C#N)c3C1=O | CHEMBL257600 | 3.67 |
Cn1cc(cc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | CHEMBL2087862 | 4.27 |
Cn1cc(cc1c2c3C(=O)N(CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | CHEMBL2087865 | 3 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)S(=O)(=O)C)c3C1=O | CHEMBL469230 | 3.18 |
CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cc(cn6C)C#N | CHEMBL2087861 | 4.13 |
Cn1cc(cc1c2c3C(=O)N(CC#N)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | CHEMBL2087858 | 3.33 |
Cn1cc(cc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | CHEMBL2087856 | 3.96 |
COc1ccccc1CNc2cc(C)ccn2 | CHEMBL1455477 | 3.28 |
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | CHEMBL511 | 1.39 |
Cc1ccnc(NCc2ccccc2)c1 | CHEMBL1762482 | 3.08 |
Cc1ccnc(NCc2ccc(Cl)cc2)c1 | CHEMBL1306424 | 3.6 |
CN(C)CCN(Cc1ccccc1)c2ccccn2 | CHEMBL1241 | 1.28 |
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | CHEMBL255044 | 2.22 |
Cc1ccnc(NCc2ccccc2O)c1 | CHEMBL1517664 | 3.35 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1 | CHEMBL1650728 | 2.6 |
C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3 | CHEMBL1650725 | 1.75 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1 | CHEMBL1650723 | 2.53 |
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3 | CHEMBL1650731 | 1.98 |
C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)N(C)C)n1)c3ncc(F)cn3 | CHEMBL1650730 | 2.33 |
C[C@H](Nc1ncc(Br)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3 | CHEMBL1650729 | 2.39 |
C[C@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3 | CHEMBL1650697 | 1.79 |
CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1 | CHEMBL2010834 | 2.8 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(NC(=O)C)cc3 | CHEMBL2010835 | 2.9 |
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C | CHEMBL2010851 | 2.7 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3F)S(=O)(=O)C | CHEMBL2010832 | 2.7 |
CCN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C | CHEMBL2010830 | 2.9 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(c(F)c3)S(=O)(=O)C | CHEMBL2010833 | 3 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)S(=O)(=O)C | CHEMBL2010831 | 2.5 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F | CHEMBL2059196 | -0.99 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)N)n4ccc(n4)C(F)(F)F | CHEMBL2059375 | 1.81 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4nc(cc4C)C(F)(F)F | CHEMBL2059374 | -0.88 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)NC)n4ccc(n4)C(F)(F)F | CHEMBL2059376 | 2.21 |
CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C#N)n4ccc(n4)C(F)(F)F | CHEMBL2059377 | 2.62 |
CC(C)NC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F | CHEMBL2059198 | -0.62 |
CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F | CHEMBL2059197 | -0.79 |
OC(=O)c1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158823 | 2.17 |
OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158827 | 1.83 |
OC(=O)COc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158828 | 2 |
OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158826 | 1.58 |
OC(=O)COc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158829 | 1.99 |
OC(=O)c1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158822 | 2.83 |
OC(=O)c1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | CHEMBL2158824 | 2.31 |
Nc1ccc(cc1)c2nc3ccc(O)cc3s2 | CHEMBL93884 | 3.2 |
Oc1ccc2nc(sc2c1)c3ccccc3 | CHEMBL47361 | 3.99 |
Oc1ccc(cc1)c2nc3ccc(O)cc3s2 | CHEMBL44227 | 3.65 |
Oc1ccc(cc1)c2nc3ccccc3s2 | CHEMBL47875 | 4.1 |
CNc1ccc(cc1)c2nc3ccc(O)cc3s2 | CHEMBL93124 | 3.5 |
Oc1cccc(c1)c2nc3ccc(O)cc3s2 | CHEMBL44326 | 3.7 |
Nc1ccc2nc(sc2c1)c3ccc(O)cc3 | CHEMBL1337984 | 3.1 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1 | CHEMBL2030960 | 0.34 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1 | CHEMBL2030961 | -0.05 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1 | CHEMBL2030800 | -0.42 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1 | CHEMBL2030806 | 0.52 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1 | CHEMBL2030798 | -0.31 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1 | CHEMBL2030799 | -0.04 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1 | CHEMBL2030807 | -0.15 |
COc1cc(OC)c(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951080 | -1.18 |
COc1cc(OC)c(cc1NC(=O)COC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23 | CHEMBL1951076 | 2.07 |
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