smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | CHEMBL1916263 | 2.51 |
N#Cc1cnn2c(NC3CC3)cc(nc12)c4cccs4 | CHEMBL2062559 | 2.88 |
Nc1nc(nc(N)c1Cc2ccccc2F)c3ccccn3 | CHEMBL1571801 | 2.12 |
Cc1cc(NCc2ccccc2)nc3ccccc13 | CHEMBL1386638 | 3.69 |
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 | CHEMBL115 | 2.9 |
Fc1cc(ccc1C2=CCOCC2)N3C[C@H](COc4ccon4)OC3=O | CHEMBL341161 | 2.61 |
Cc1ccn2c(NC(=O)c3ccccc3)c(nc2c1)c4cccs4 | CHEMBL1741329 | 2.87 |
COc1cc2N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)C(=O)C=Cc2cn1 | CHEMBL1916546 | 0.68 |
Cc1nsc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O | CHEMBL1784366 | 1.5 |
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | CHEMBL423 | 0.63 |
CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1 | CHEMBL191083 | -0.88 |
CN1CCC(CC1)(C#N)c2cccc3ccccc23 | CHEMBL324465 | 2.73 |
Nc1nccc(n1)c2cccs2 | CHEMBL1458783 | 1.75 |
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3 | CHEMBL187709 | 3.98 |
COc1ccccc1CNC(=O)c2ccc3cnccc3n2 | CHEMBL268362 | 1.8 |
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4 | CHEMBL1087398 | 3.45 |
COc1cc(ccc1Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C | CHEMBL300846 | 2 |
Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C | CHEMBL1020 | -1.02 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3ccc(cc3F)S(=O)(=O)C)c2C | CHEMBL1951011 | 3.7 |
CCn1c(SCC(=O)Nc2c(cnn2c3ccccc3)C#N)nnc1c4cccs4 | CHEMBL1718768 | 2.1 |
Cc1ccc2NC(=O)OC3(CCN(CCc4nc(oc4C)c5ccccc5)CC3)c2c1 | CHEMBL134074 | 4.2 |
Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 | CHEMBL1421 | 3.41 |
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N | CHEMBL2110579 | 2.1 |
COc1cc(ccc1Cn2cnc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5 | CHEMBL420055 | 0.9 |
OC(=O)[C@H](Cc1ccc(CCCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl | CHEMBL2031158 | 0.51 |
O[C@H](CNC(=O)c1cn2cc(F)ccc2n1)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2208425 | 3.33 |
Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1 | CHEMBL322722 | 2.41 |
COc1ccc(NC(=O)c2oc(Nc3ccccc3F)nn2)cn1 | CHEMBL2036581 | 3.2 |
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1 | CHEMBL2326864 | -0.82 |
CCC(N(CC1CCNCC1)C(=O)c2ccc(C)cc2)C3=Nc4ccsc4C(=O)N3Cc5ccccc5 | CHEMBL1829261 | 1.33 |
COc1ccc(cc1)N2Sc3ccccc3C2=O | CHEMBL327502 | 3.02 |
OC1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56 | CHEMBL1946617 | 1.89 |
C[C@H](c1c[nH]cn1)c2cccc(C)c2C | CHEMBL778 | 2.79 |
Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1 | CHEMBL1290108 | 3.47 |
CC1=NC(=C(NC1=O)c2ccccc2)c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccccc56)cc3 | CHEMBL178397 | 3.8 |
O=C1C=C(C=CN1c2ccc3c(cnn3CCN4CCCC4)c2)c5ccccc5 | CHEMBL1289717 | 1.6 |
COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F | CHEMBL108939 | 1.5 |
CCN1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O | CHEMBL1967560 | 2.75 |
COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1 | CHEMBL1077979 | 1.64 |
NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccsc3 | CHEMBL520734 | 1.06 |
COc1ccc(NC(=O)c2ccc(c(C)c2)c3ccncc3)cc1N4CCN(C)CC4 | CHEMBL1908856 | 2.56 |
COc1ccc(cc1)C(CNC(=O)Nc2ccccc2)N3CCN(C)CC3 | CHEMBL1709618 | 1.5 |
O=S(=O)(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccc4OCCOc4c3 | CHEMBL1340091 | 1.97 |
Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1 | CHEMBL110941 | 2.45 |
OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | CHEMBL232627 | 0.67 |
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cn3 | CHEMBL1774056 | 3.11 |
COc1ccc(N(C(C)C(=O)NC2CCCC2)C(=O)c3ccccc3)c(OC)c1 | CHEMBL472258 | 3.02 |
CC(N1Cc2ccccc2C1=O)c3ccccc3 | CHEMBL44245 | 3 |
CNCC[C@H](Oc1cccc2ccccc12)c3cccs3 | CHEMBL1175 | 2.09 |
COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O | CHEMBL192894 | 3.37 |
Nc1c2C(=O)N(Cc2nc3c(cccc13)c4ncccn4)C5CCC5 | CHEMBL1631466 | 1.85 |
Brc1oc(cc1)c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2 | CHEMBL1312599 | 4.38 |
Clc1cccc(Cl)c1\C(=C\n2cncn2)\OC3CCCCCC3 | CHEMBL305406 | 4.1 |
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O | CHEMBL278623 | 1 |
NC1=NC(Nc2cccc(F)c12)c3cccs3 | CHEMBL1221607 | 0.91 |
Clc1ccc(NC(=O)N2CCN(C[C@H]3CN(CCO3)C4CC4)CC2)cc1Cl | CHEMBL2036774 | 3.32 |
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCNCC4)ncc2C#N | CHEMBL2348642 | 1.9 |
CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc4cnc(nc14)C#N | CHEMBL249966 | 0.75 |
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2 | CHEMBL366255 | 2.83 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O | CHEMBL1168 | -0.41 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2S(=O)(=O)N4CC[C@@H](O)C4 | CHEMBL378405 | 3.32 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C | CHEMBL1950861 | -0.55 |
CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O | CHEMBL401158 | 3.07 |
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 | CHEMBL941 | 2.5 |
CN(C1CCN(Cc2ccc(cc2)c3noc(C)n3)CC1)C(=O)Cc4ccc(cc4)n5cnnn5 | CHEMBL2010841 | 2.1 |
OCCCN(Cc1ccc(F)cc1)C(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2 | CHEMBL549635 | 3.04 |
Clc1ccc2nsnc2c1NC3=NCCN3 | CHEMBL1079 | 0.71 |
CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3 | CHEMBL1081913 | 3 |
Nc1ccc(cc1)C2(CCCCC2)c3ccc(N)cc3 | CHEMBL1472545 | 3.2 |
CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc4C3 | CHEMBL1704514 | 2.47 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCNc2ccccc2)c3sc(O)nc13 | CHEMBL320777 | 1.98 |
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O | CHEMBL1214827 | 2.5 |
CC(C)(C)OC(=O)N1CCN(CC1)c2cnc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | CHEMBL2086653 | 3.4 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O | CHEMBL388337 | 2 |
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1 | CHEMBL443 | -0.56 |
O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3 | CHEMBL495727 | 2.3 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc23 | CHEMBL1933594 | 1.42 |
COc1ccc(cc1)c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2 | CHEMBL2011937 | 0.25 |
COc1ccc(cc1)c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2 | CHEMBL2011927 | 1.55 |
OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4 | CHEMBL1090173 | 1.85 |
C[C@@H]1CN(C[C@H](C)O1)c2nc(N3CCOCC3)c4ccc(Nc5ccccc5)nc4n2 | CHEMBL1079324 | 4.12 |
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F | CHEMBL960 | 3.9 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccsc3)c4ccccc4 | CHEMBL1682950 | 2.66 |
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45 | CHEMBL1213082 | 2.6 |
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN4CCOCC4 | CHEMBL384699 | 3.4 |
C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(cc3)C4CC4)C(C)(C)C | CHEMBL1934426 | 1.23 |
COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3 | CHEMBL2068817 | 3 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)Cc4ccccc4)cc1Cl | CHEMBL2171215 | 2.13 |
O=C(N1CCOCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56 | CHEMBL1946615 | 2.12 |
Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3 | CHEMBL211265 | 2.46 |
COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4ccccc4)c(OC)c1 | CHEMBL471412 | 3.86 |
Fc1ncccc1OC[C@@H]2CCN2 | CHEMBL308538 | -1.2 |
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccccn5 | CHEMBL1180250 | 1 |
COc1ccnc(CSc2nc3ccccc3[nH]2)c1 | CHEMBL51478 | 2.89 |
COc1ccc2NC(=O)C(NC(=O)c3ccccc3OC)N=C(c4ccccc4)c2c1 | CHEMBL380130 | 3.8 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc5cccnc45 | CHEMBL1944652 | 3.86 |
Cc1oc(cc1C(=O)Nc2cccc(c2)C(=O)O)c3ccccc3 | CHEMBL1531981 | 1.63 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(CN5CCOCC5)s4 | CHEMBL2059872 | 3.1 |
OC(=O)c1c(Sc2ccccc2)c3cc(Cl)ccc3n1Cc4ccc(Cl)cc4 | CHEMBL370152 | 2.96 |
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 | CHEMBL421 | -0.58 |
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