smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)c5nnn[nH]5)c2 | CHEMBL2178370 | 1.4 |
Cc1cccc(Br)c1C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O | CHEMBL309222 | -0.13 |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3sccc3[nH]2 | CHEMBL374656 | 3.1 |
COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2 | CHEMBL31354 | 3 |
Cn1c(ccc1c2cc(F)c3NC(=O)C(C)(C)c3c2)C#N | CHEMBL407848 | 3.21 |
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)c4ccc(O)cc4[S+](C)[O-])c5ccc(Cl)c(Cl)c5)C#N | CHEMBL130902 | 3.5 |
CN1C(=O)N(Cc2ccc(cc2)C(=O)O)C(=O)c3cc(ccc13)C#CCc4ccccc4 | CHEMBL496942 | 2.5 |
CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47 | CHEMBL1213118 | 3.09 |
COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1 | CHEMBL2098183 | 3.2 |
CCOc1ccc(cc1)c2cnc3CCCn23 | CHEMBL1620331 | 2.65 |
CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 | CHEMBL402548 | 2 |
Cc1cc(CNc2ncc(Br)c(Nc3cc([nH]n3)C4CC4)n2)on1 | CHEMBL497854 | 3.43 |
CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2 | CHEMBL1419 | 3.6 |
COc1ccc(cc1Cl)C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2 | CHEMBL2171017 | 3.74 |
Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3cccs3 | CHEMBL488937 | 2.78 |
OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1 | CHEMBL207881 | 2.1 |
NC(=N)c1cc2c(OCc3ccccc3)cccc2s1 | CHEMBL598191 | 1.16 |
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13 | CHEMBL113690 | 2.39 |
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O | CHEMBL513909 | 3.14 |
CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1 | CHEMBL91023 | 3.93 |
O=C1Nc2cc(ccc2C1c3ncnc4cc(OCCCN5CCOCC5)ccc34)C#N | CHEMBL606052 | 2.99 |
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6 | CHEMBL2177605 | 1.33 |
NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5 | CHEMBL2035017 | 3.6 |
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23 | CHEMBL723 | 3.27 |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O | CHEMBL387675 | -0.94 |
CN(c1ccnc(Nc2cc(cc(c2)C(=O)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762542 | 2.2 |
CN(C)C(=O)N1CCC(CC1)C(=O)NCc2cccs2 | CHEMBL1715438 | 1.1 |
CC(C)CNc1nc(nc(N2CC(O)C2)c1N)C#N | CHEMBL474830 | 2 |
c1ccc2c(c1)nnn2c3ccncc3 | CHEMBL2144949 | 1.69 |
CCOC(=O)c1cc(O)c(nn1)c2ccccc2 | CHEMBL260488 | 0.69 |
OC(=O)C(N1CCCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C1)c4ccccc4 | CHEMBL2158816 | 2.6 |
NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1 | CHEMBL282625 | 2.2 |
Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14 | CHEMBL2169920 | 2.23 |
COc1ccc2nc(C)cc(c2c1)n3cc(CNC(=O)C)nn3 | CHEMBL1783112 | 1.6 |
O=S(=O)(NCCNc1ncccn1)c2cccc3cnccc23 | CHEMBL341876 | 0.61 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCC=CC2 | CHEMBL2164673 | 0.9 |
Oc1ccc(CCNCCCNS(=O)(=O)CCOCc2cccc3ccccc23)c4sc(O)nc14 | CHEMBL325093 | 1.69 |
Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCC(F)(F)CC3)N(O)C=O | CHEMBL1784346 | 2.1 |
O=C1C=C(Nc2ccccc12)c3occc3 | CHEMBL2042442 | 2.21 |
C[C@@H](NC1=CC(=O)CCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | CHEMBL2335903 | 3.17 |
Clc1ccccc1NC(=O)c2cc[nH]n2 | CHEMBL1587607 | 2.58 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 | CHEMBL380648 | 0.1 |
Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1 | CHEMBL64941 | 3.8 |
OC(=O)COc1ccc(Cl)cc1C2CCCCC2 | CHEMBL245908 | 0.93 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCCc3ccccc3)C2 | CHEMBL1950723 | 1.9 |
CC(CC(=O)NCc1ccccc1)C2CCCO2 | CHEMBL1428115 | 2.1 |
FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5 | CHEMBL2316381 | 4.2 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)Cc4ccccc4)cc3)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C | CHEMBL199118 | 3.61 |
Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1 | CHEMBL2326470 | -0.12 |
CN1CCC(CC1)NC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2 | CHEMBL1940308 | 1 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3C(=O)CCC3=O)C(=O)C(F)(F)F | CHEMBL325713 | 0.96 |
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5ccccn5)c4)nn3 | CHEMBL2036731 | 3.1 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CC6COCC(C5)N6 | CHEMBL1809060 | 3 |
CC(C)[C@H](NC(=O)C[C@H](NC(=O)\C=C\c1ccccc1)c2ccccc2)C(=O)[C@H]3[C@H](C)C(=O)NC3=O | CHEMBL178835 | 1.91 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)C(=O)N2CCCCC2)C(F)(F)F | CHEMBL327693 | 2.62 |
Oc1nc(nc2ccccc12)c3ccccc3 | CHEMBL127066 | 2.46 |
c1ccc2[nH]c(nc2c1)c3cscn3 | CHEMBL625 | 2.35 |
Cc1cc(Oc2ccnc(Nc3cccc(c3)N4CCOCC4)c2)c(nc1C)c5ccccn5 | CHEMBL574413 | 3.27 |
CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N | CHEMBL2140607 | 0.6 |
CN1C(=O)N(CC2CC2)c3nn(Cc4cn(C)c5ccc(Cl)cc45)c(c6cc(oc6C)S(=O)(=O)C)c3C1=O | CHEMBL467803 | 4.48 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5nccs5 | CHEMBL2031241 | 2.56 |
OC(c1ccccc1)c2cccnc2 | CHEMBL1467518 | 1.72 |
NC(=O)c1nnn(c1N)c2ccccc2 | CHEMBL1881806 | 0.74 |
Oc1cc(nc2ncnn12)c3ccccc3 | CHEMBL1698932 | -0.21 |
Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccc(F)cc3)cc1 | CHEMBL1896341 | 2.9 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | CHEMBL22 | 0.63 |
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)c3ccc(Nc4ccc(nc4)C(F)(F)F)cn3 | CHEMBL2364624 | 3.8 |
Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2 | CHEMBL1438047 | 1.67 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(Cc4ccccc4)c5ccc(Cl)cc5 | CHEMBL2325985 | 4.1 |
CNC(=O)c1cccc(NC(=O)Nc2cccc(c2)C#N)c1CN3CCC(Cc4ccc(F)cc4)CC3 | CHEMBL337962 | 3.97 |
FC(F)(F)c1nn(cc1C(=O)NCCNC(=O)c2ccc(Cl)cn2)c3ccccc3 | CHEMBL1089168 | 3.8 |
CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC | CHEMBL560739 | 3.56 |
O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23 | CHEMBL1255781 | 2 |
CCCSc1c(cnn1C)C(=O)NC2CCCCC2 | CHEMBL2177610 | 2.99 |
CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12 | CHEMBL570135 | 2.57 |
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 | CHEMBL124660 | 2.6 |
COc1cc(ccc1Cn2ncc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5 | CHEMBL81624 | 1.6 |
COc1cc(O)ccc1\C=C\2/CCCN=C2c3cccnc3 | CHEMBL1162395 | 2.2 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(c3ccccc3)c4ccccc4)C(=O)OC | CHEMBL2048500 | 2.42 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(c4ccccc4)c5ccc(Cl)cc5 | CHEMBL2325984 | 4.1 |
CCC(N(CCCN)C(=O)c1ccc(C)nc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829416 | 2.56 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccns4 | CHEMBL475387 | 2.15 |
Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1 | CHEMBL1718354 | 2 |
CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO | CHEMBL2338347 | 2.58 |
NC1(CCC1)c2ccc(cc2)c3ncc4ccccc4c3c5ccccc5 | CHEMBL2035027 | 3.6 |
COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1 | CHEMBL1916533 | 1.78 |
Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4 | CHEMBL16687 | 3.98 |
Nc1c(c(CN2CCOCC2)nn1c3ccc(F)cc3)c4ccccc4 | CHEMBL1721725 | 2.33 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 | CHEMBL817 | 0.01 |
Cn1cnc2cc(OC(=O)c3ccccc3)cnc12 | CHEMBL1682808 | 2.4 |
Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1 | CHEMBL1705098 | 4.3 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC=CC4 | CHEMBL1221551 | 3.53 |
CN1CCC(COc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1 | CHEMBL216105 | 2.59 |
COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCOCC3 | CHEMBL347164 | 0.2 |
CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1 | CHEMBL1735467 | 2.38 |
Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccncc5)cc4 | CHEMBL186791 | 3.2 |
O=C(Nc1ccccc1)N2CCOCC2 | CHEMBL1170522 | 1 |
CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O | CHEMBL639 | 2.46 |
CNCCC=C1c2ccccc2CCc3ccccc13 | CHEMBL445 | 1.58 |
CC(C)(C)c1ccc(cc1)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br | CHEMBL244522 | 4.3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.