smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5 | CHEMBL2031461 | 1.87 |
COc1ccccc1N2CCN(CC3=C(Br)C(=O)N(N3C)c4ccccc4)CC2 | CHEMBL1774099 | 2.5 |
COc1cc(OC)c2nc(C)c3CCN(c4ccc(O)cc4)c3c2c1 | CHEMBL1468264 | 1.5 |
C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1 | CHEMBL1922094 | 1.9 |
CCN(C)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3cccnc3)CC2)c4cccc(NC(=O)C5CCC5)c4 | CHEMBL1939741 | 3.27 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C | CHEMBL1916286 | 1.75 |
C1Cc2ccccc2CN1c3ccncc3 | CHEMBL51594 | 1.4 |
CSc1ncccc1C(=O)NCc2ccc(C)cc2 | CHEMBL1556667 | 2.71 |
Oc1nnc(Cc2cccc(c2)C(=O)N3CCOCC3)c4ccccc14 | CHEMBL204825 | 1 |
Cc1ncc([N+](=O)[O-])n1CCO | CHEMBL137 | -0.11 |
O=C(CN1CCN(CC1)c2ccccc2)Nc3c(cnn3c4ccccc4)C#N | CHEMBL1311211 | 2.3 |
Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@@H]5CCCN5)c(Cl)c1 | CHEMBL394859 | 2.41 |
C[C@H](CO)Nc1nc(SCc2occc2)nc3NC(=O)Sc13 | CHEMBL272705 | 2.21 |
O[C@H](CNC(=O)c1c[nH]c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2208430 | 3.91 |
COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3 | CHEMBL32363 | 1.06 |
COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C | CHEMBL1916541 | 0.29 |
COc1ccc(CNCc2ccc(cc2)c3cc(C(=O)N)c(NC(=O)N)s3)cc1 | CHEMBL510101 | 2.55 |
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1 | CHEMBL1086377 | 3.05 |
CS(=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl | CHEMBL2325503 | 2.66 |
CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C | CHEMBL1951904 | 2.41 |
CN1C=CNC1=S | CHEMBL1515 | -0.42 |
Cc1nc(cs1)C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2 | CHEMBL1289545 | 2.17 |
CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3 | CHEMBL1783734 | 1.39 |
COc1cnc(nc1N(C)c2ccccc2)c3ccccn3 | CHEMBL1534781 | 2.79 |
O=S1NC(=NO1)Cc2ccc3ccccc3c2 | CHEMBL17771 | 1.85 |
CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc4ccc(F)c(F)c4)c1 | CHEMBL360425 | 2.06 |
CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12 | CHEMBL126519 | 2.6 |
COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1 | CHEMBL1575409 | 2.5 |
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 | CHEMBL1101 | 2.49 |
CN1CCN(CC1)c2ccc(Nc3ccnc4ccccc34)cc2 | CHEMBL217665 | 1.3 |
CNc1ncc(s1)C(=O)c2ccccc2 | CHEMBL1498995 | 2.36 |
Cc1ccc2c(c1)c([S+]([O-])c3ccc(Cl)cc3)c(C)n2CC(=O)O | CHEMBL1917445 | 0.05 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4cccnc4 | CHEMBL2325988 | 1.2 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C1)S(=O)(=O)c2ccccc2)C(C)(C)C | CHEMBL1950846 | 0.9 |
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c3ccc(cc3)S(=O)(=O)C | CHEMBL196707 | -0.44 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)NCc3ccccc3)C(=O)C(F)(F)F | CHEMBL282694 | 2.57 |
C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | CHEMBL1934422 | 0.5 |
C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2 | CHEMBL103771 | 4.12 |
O[C@@H](CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23 | CHEMBL1807818 | 2.3 |
CC1=CC(=O)Oc2cc3NCCCc3cc12 | CHEMBL1451129 | 2.7 |
C1CN=C(N1)c2ccc3ccccc3n2 | CHEMBL13698 | 0.6 |
CCCc1c(O)c(ccc1OCc2ccc(\C=C\c3nn[nH]n3)cc2)C(=O)C | CHEMBL167176 | 3.3 |
CSc1ccc(OCc2ccccc2)c(\C=C\c3ccc(cn3)C(=O)O)c1 | CHEMBL191802 | 2.45 |
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCCN4CCOCC4)cc3 | CHEMBL2011916 | 2.96 |
C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3 | CHEMBL321758 | 0.91 |
Cc1cc(C)cc(c1)c2[nH]c3ccc(cc3c2CCNCCCCc4ccncc4)C(C)(C)C(=O)N5C6CCC5CC6 | CHEMBL48616 | 4.3 |
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4 | CHEMBL440765 | 0.99 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4 | CHEMBL1917439 | 3.7 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2 | CHEMBL122695 | 1.49 |
NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34 | CHEMBL1088913 | 0.83 |
CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13 | CHEMBL1387125 | 1.13 |
Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | CHEMBL564885 | 0.6 |
NNC1=Nc2ccccc2NC1=O | CHEMBL600780 | 0.44 |
CCCC1CCCCC(=N1)N | CHEMBL1194759 | 1.1 |
O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c3ccc(O)c(NC=O)c3 | CHEMBL1940832 | 0.02 |
Nc1scc2C(=NN(C(=O)c12)c3ccc(F)cc3)C(=O)NC4CC4 | CHEMBL2058280 | 2.8 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ncccc5c4C3 | CHEMBL2163360 | 2.13 |
Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-] | CHEMBL1542 | 0.19 |
OCCN1CCN(Cc2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1 | CHEMBL549620 | 2.93 |
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F | CHEMBL63323 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.