smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2 | CHEMBL70972 | 2.48 |
O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3 | CHEMBL1731705 | 3.96 |
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1 | CHEMBL1401353 | 3 |
CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5 | CHEMBL397983 | 3.7 |
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4 | CHEMBL78535 | 2.14 |
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1 | CHEMBL259084 | 2.58 |
CC(=O)Nc1cccc(Nc2nc(NC3CC3)n4ncc(C#N)c4n2)c1 | CHEMBL398149 | 2.1 |
CNc1ccc2ncc(c3cccc(O)c3)n2n1 | CHEMBL1240590 | 2.99 |
CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O | CHEMBL171951 | -0.4 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4oc5ccccc5n4 | CHEMBL423026 | 2.47 |
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F | CHEMBL27006 | 3.6 |
Nc1nc(NCc2ccccc2)nc3c1nc(O)n3Cc4ccccc4 | CHEMBL380936 | 3.69 |
CN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2 | CHEMBL185315 | 1.8 |
NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | CHEMBL1224065 | 1.01 |
COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N | CHEMBL384304 | 2.08 |
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(CCOC)CC2)c3cccc(NC(=O)C4CC4)c3 | CHEMBL1939743 | 2.35 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F | CHEMBL11334 | 2.63 |
O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2208434 | 3.48 |
COC1CCN(CC1)C(=O)C2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N5C6CCC5CC6)c7cc(C)cc(C)c7)CC2 | CHEMBL250389 | 4.09 |
COc1ccc(c(OC)c1)c2cncc(CNC3CCCC3)n2 | CHEMBL1779001 | 2.14 |
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2cc1OC | CHEMBL184052 | 3.6 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)C4=CNC(=O)c5ccccc45)cc1Cl | CHEMBL2171020 | 3.51 |
O=C1N(C(=Nc2c1cnn2c3ccccc3)c4occc4)c5ccccc5 | CHEMBL1442709 | 3.29 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4 | CHEMBL375166 | 1.07 |
CC(C)C(NC(=O)CN1C(=O)c2nc(O)nc(O)c2C=C1c3ccccc3)C(=O)C(F)(F)F | CHEMBL13863 | 1.88 |
Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1 | CHEMBL1586839 | 3.7 |
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3 | CHEMBL1560812 | 2.17 |
O=C(CCN1CCCCC1)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26 | CHEMBL1630130 | 2.9 |
Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](COc5ccon5)OC4=O | CHEMBL1760962 | 1.24 |
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3NC(=O)Sc13 | CHEMBL402728 | 1.73 |
OC1=C(C(=O)Nc2cc(Cl)ccc12)c3cccc(Oc4ccccc4)c3 | CHEMBL31741 | 2.96 |
OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 | CHEMBL442956 | 0.78 |
CCCc1nc2c(N)nc3ccccc3c2s1 | CHEMBL512901 | 4.09 |
Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23 | CHEMBL1707308 | 3.22 |
O=S(=O)(Nc1cccnc1)c2cccs2 | CHEMBL225510 | 0.54 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6 | CHEMBL404327 | 2.81 |
COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5 | CHEMBL330366 | 3.23 |
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13 | CHEMBL390191 | 1.73 |
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F | CHEMBL1422 | 0.31 |
CNC1(C)C2CCC(C2)C1(C)C | CHEMBL267936 | -0.84 |
O=C(Cc1cccc2ccccc12)Nc3ccccc3 | CHEMBL1875368 | 3.9 |
O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O | CHEMBL1956163 | 3.94 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5 | CHEMBL2325994 | 1.3 |
OC1=NC(=O)CN1N=Cc2oc(cc2)c3ccc(cc3)[N+](=O)[O-] | CHEMBL1741132 | 1.35 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | CHEMBL1455 | 2.44 |
OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3 | CHEMBL1896037 | 3.41 |
C(CCNc1cc(nc2ccccc12)c3ccccc3)CNc4cc(nc5ccccc45)c6ccccc6 | CHEMBL530184 | 3.65 |
O=C1CCCc2nc(ccc12)C#Cc3ccccc3 | CHEMBL252956 | 3.53 |
COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4 | CHEMBL1624252 | 3.34 |
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2 | CHEMBL429330 | 2.49 |
Cn1cncc1c2c3C(=O)N(C4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67 | CHEMBL2087851 | 3.53 |
[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2 | CHEMBL335707 | 2.31 |
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3 | CHEMBL1716201 | 4.15 |
COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O | CHEMBL1549615 | 3.9 |
O=C1N(Cc2ccccc12)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3 | CHEMBL27364 | 4.1 |
CC(=O)Nc1nc(cs1)c2cccs2 | CHEMBL1333251 | 2.77 |
CC1=CN([C@H]2CCCN(C2)[C@H](CC3CCOCC3)c4ccc(C(=O)O)c(Oc5cccc(Cl)c5)c4)C(=O)NC1=O | CHEMBL2179285 | -0.25 |
Fc1ccc(Oc2cc(F)c(cc2F)S(=O)(=O)Nc3ncc(Cl)s3)c(c1)c4cn[nH]c4 | CHEMBL2323303 | 2.7 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccoc3Cl)c(OC)c1 | CHEMBL513370 | 2.36 |
CC(C)(C)NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3 | CHEMBL212761 | 3.09 |
C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c2cc(Br)ccc2Br | CHEMBL1672434 | 2.13 |
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C | CHEMBL13817 | 1.4 |
O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4 | CHEMBL1907830 | 2.4 |
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | CHEMBL1278 | 0.48 |
CN(CCN(C)C(=O)CCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23 | CHEMBL111732 | 2.59 |
CN1C(=O)N(Cc2ccc(Br)cc2)c3ccccc13 | CHEMBL1701081 | 2.81 |
OC(=O)c1cncc(c1)c2cnc3[nH]c(cc3c2n4ccc(n4)C(F)(F)F)C(=O)NC5CC5 | CHEMBL2059373 | -0.98 |
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 | CHEMBL1148 | 0.3 |
CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCCC3)c(Cc4ccccc4C(F)(F)F)sc12 | CHEMBL377309 | 4.14 |
O=C(Nc1nccs1)c2ccccc2 | CHEMBL90846 | 2.43 |
CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F | CHEMBL2152252 | 2.8 |
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5N=CC(=O)NC5=O | CHEMBL551170 | 2.1 |
Oc1ccc(CCNCCCS(=O)(=O)NCCSCCc2ccccc2)c3sc(O)nc13 | CHEMBL111350 | 1.77 |
CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1 | CHEMBL595122 | 2 |
OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24 | CHEMBL1682283 | 0.92 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F | CHEMBL325503 | 1.48 |
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O | CHEMBL51483 | 2.75 |
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4 | CHEMBL381055 | 3.73 |
CC1(C)CC(=O)c2c(N)c3ccccc3nc2C1 | CHEMBL1478435 | 3 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cc[nH]c4 | CHEMBL445496 | 1.73 |
CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C | CHEMBL107955 | 1.67 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5oncc5)ccc4C | CHEMBL2031235 | 1.75 |
NC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c3ccsc3 | CHEMBL1555870 | 2.39 |
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc2ccc(OC)cc2 | CHEMBL2021706 | 0.4 |
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)C5CCNCC5 | CHEMBL393348 | 1.58 |
Oc1ccccc1OCC(=O)NC2CCCC2 | CHEMBL1366397 | 2.31 |
NC(=N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N | CHEMBL1962616 | -0.51 |
O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cccnc5c4)CN1C6CC6 | CHEMBL2147032 | 3.24 |
CCN1CCOC(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 | CHEMBL2036779 | 2.1 |
O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCN(Cc5ccc6OCOc6c5)CC4 | CHEMBL1486517 | 2.5 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccncc5s4 | CHEMBL2070950 | 1.6 |
Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1 | CHEMBL1172 | 1.48 |
CS(=O)(=O)c1ccc(s1)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | CHEMBL2208426 | 2.86 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4CCOc34)n2)c1 | CHEMBL1270772 | 3 |
Nc1nc(O)c2ncn(COCCO)c2n1 | CHEMBL184 | -1.42 |
Cn1ncc(Cl)c1c2cc(sc2Cl)C(=O)N[C@H](CN)Cc3cccc(F)c3 | CHEMBL2219422 | 2.99 |
COc1ccccc1CNCCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | CHEMBL1945299 | 0.91 |
COc1ccc2c(c1)[nH]c3c(C)nccc23 | CHEMBL269538 | 2.9 |
CC(C)Oc1cc(OCCN2CCOCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13 | CHEMBL436968 | 3.68 |
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl | CHEMBL2331843 | 2 |
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