smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4[nH]cnc4C | CHEMBL2059868 | 2.87 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N(C)C | CHEMBL402011 | 2.89 |
COc1ccccc1CN2C(C(=O)NC3CCC(C)CC3)c4ccccc4C2=O | CHEMBL1429296 | 3.74 |
Clc1ccc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | CHEMBL393384 | 1.83 |
NC(=O)c1cccnc1Oc2ccccc2 | CHEMBL1431859 | 1.13 |
CN(C)CCCn1c2CCCCCCc2c3ccccc13 | CHEMBL126224 | 2.96 |
Cn1ncc2C(=O)NC(=Nc12)c3ccccc3 | CHEMBL1994944 | 1.61 |
C1CC2(CCN1)OC(c3ccccc3)c4ccccc24 | CHEMBL436281 | 0.75 |
CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12 | CHEMBL1255834 | 0.48 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3cnccc3OC | CHEMBL1783280 | 2.83 |
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N | CHEMBL218490 | 0.27 |
C(CN1CCCC1)Oc2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | CHEMBL2335884 | 2.66 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4 | CHEMBL434063 | 2.15 |
CC(C(=O)Nc1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F | CHEMBL1343875 | 4.19 |
CCCCC(O)c1[nH]c2cc(C)c(cc2c1CCc3ccccc3)C(=O)O | CHEMBL403296 | 2.59 |
Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O | CHEMBL366205 | 3.85 |
C1CCC(CC1)NC2CCCCC2 | CHEMBL1451838 | -0.38 |
CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2 | CHEMBL1448605 | 3.63 |
COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c3ccc4OCOc4c3)c(OC)c1 | CHEMBL2312113 | 4.3 |
CCOC(=O)c1ccc(OCCC2CN(CCO2)c3ccc(C)nn3)cc1 | CHEMBL1835906 | 2.7 |
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5cccnc5)c4)nn3 | CHEMBL2036732 | 3.3 |
O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3 | CHEMBL1736016 | 2.93 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cncs5)ccc4C | CHEMBL2031237 | 2.11 |
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)n4ccnc4)N5CCOC[C@@H]5C | CHEMBL2336318 | 2.6 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccnc5)ccc4C | CHEMBL2031234 | 1.5 |
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24 | CHEMBL177756 | 0 |
CCCSc1ncccc1C(=O)N(C)C2CCOCC2 | CHEMBL2153177 | 1.63 |
FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12 | CHEMBL1573297 | 2.34 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2c4ccccc4 | CHEMBL1916278 | 0.16 |
OC(=O)[C@H](Cc1cccc(OCCCNc2ccccn2)c1)NC(=O)c3c(Cl)cccc3Cl | CHEMBL2030957 | 0.16 |
Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C | CHEMBL1461445 | 2.89 |
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F | CHEMBL191003 | 1.87 |
CC(C)C1NCCc2c1sc3ccccc23 | CHEMBL1893999 | 2.8 |
OC1CS(=O)(=O)CC1N2CCC(CC2)c3ccccc3 | CHEMBL1460615 | 1.4 |
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3 | CHEMBL1456 | 2.26 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cc[n+]([O-])cc3)C(=O)C(F)(F)F | CHEMBL112924 | 1.13 |
O[C@H](CNC(=O)C1=NNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2208431 | 3.69 |
OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3 | CHEMBL1778617 | -0.16 |
FC1(F)Oc2ccc(\C=C\3/SC(=O)NC3=O)cc2O1 | CHEMBL1231533 | 2.8 |
CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2 | CHEMBL425518 | 2.35 |
OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4 | CHEMBL295135 | 1.85 |
COCCN1CCC(Cc2ccc(cc2)C(=O)NCc3cnc(nc3NCC(C)(C)C)C#N)CC1 | CHEMBL228739 | 3.5 |
O=C(Nc1cccnc1C(=O)NCC2CCOCC2)c3cccc4ccccc34 | CHEMBL2316396 | 4.4 |
COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4 | CHEMBL2069421 | 4.3 |
Nc1nc2OC(COc3ccccc3)Cc2c(N)c1C#N | CHEMBL1352372 | 2.08 |
CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc3C(=O)C=C(C)Oc23)C(=O)C)C | CHEMBL2181926 | 2.63 |
CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)CCc4c3 | CHEMBL1652621 | 2.36 |
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | CHEMBL181 | 1.05 |
CN(C)CCOc1ccc(cc1)c2oc3ncnc(NC[C@@H]4CCCO4)c3c2c5ccccc5 | CHEMBL247479 | 3.6 |
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4 | CHEMBL192 | 2.8 |
CN1CCN(CC(=O)Nc2c(cnn2c3ccccc3)C#N)CC1 | CHEMBL1471720 | 0 |
CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5C[C@H](O)CO5 | CHEMBL218628 | 1.77 |
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1 | CHEMBL221118 | 2.8 |
Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4 | CHEMBL184012 | 3.47 |
OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c3ccccc3 | CHEMBL181326 | 3.37 |
FC(F)(F)c1nnc2ccc(nn12)N3CCCCCC3 | CHEMBL1426965 | 3.29 |
NC(=O)c1c(N)sc2CCCCc12 | CHEMBL567508 | 1.84 |
Cc1cc(O)nc(n1)n2nc(C)c(Oc3ccccc3O)c2C | CHEMBL1412475 | 1.4 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C | CHEMBL363462 | 3.5 |
CN1CCN(CC1)c2ccc3nc([nH]c3c2)C4=C(N)c5c(F)cccc5NC4=O | CHEMBL522892 | 3.45 |
COc1cnc(nc1Oc2ccc(F)cc2F)c3ccccn3 | CHEMBL1418939 | 3.1 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nc2 | CHEMBL2086655 | 3.1 |
COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN5CCOCC5 | CHEMBL206266 | 2.32 |
CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCS(=O)(=O)C4 | CHEMBL441550 | 2.55 |
CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5 | CHEMBL1016 | 0.3 |
CCN1C(=O)C=Cc2cnc(Nc3ccc(OC)c(OC)c3)nc12 | CHEMBL140689 | 2.7 |
CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2 | CHEMBL1411716 | 3.49 |
c1ccc(cc1)C#Cc2n[nH]c3ccccc23 | CHEMBL1631889 | 4.31 |
CN1C(=O)CC(C1=O)c2ccccc2 | CHEMBL797 | 0.68 |
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CCCC4)c(cnc3[nH]2)C(=O)N | CHEMBL2011943 | 3.13 |
CCOc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)C(F)(F)F | CHEMBL436826 | 4.25 |
COc1ccc2SCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1 | CHEMBL1916536 | 1.78 |
CC(=O)Nc1cc(CN2C(=O)N(C(=O)C2(C)C)c3ccc(SC(F)(F)F)cc3)ccn1 | CHEMBL1762178 | 2.93 |
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4 | CHEMBL2018969 | 2.09 |
CC(C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 | CHEMBL1351138 | 1.55 |
NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)cc2C1 | CHEMBL1197102 | 2.6 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(cc2)c3ocnc3)c4ccccc4 | CHEMBL1916270 | 0.8 |
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(C)CC3 | CHEMBL2087433 | 0.3 |
Clc1ccc(cc1)C(=O)CN2C3=NCCN3c4ccccc24 | CHEMBL2094588 | 2.62 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cscn4)c1 | CHEMBL1824377 | 1.56 |
COc1ccccc1CNC(=O)NS(=O)(=O)c2ccc(Cl)cc2 | CHEMBL484304 | 0.87 |
O[C@H](CNC(=O)c1cnnc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2208435 | 3.28 |
C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O | CHEMBL179701 | 2.64 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CC4)n2 | CHEMBL487066 | 3.06 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cncc4ccccc34)c2C(=O)N5CC[C@@H](O)C5 | CHEMBL207100 | 1.74 |
CCn1cnc2cnc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)c12 | CHEMBL2035026 | 2 |
Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4 | CHEMBL376632 | 2.5 |
Fc1ccc(cc1)c2ncn(C3CCNCC3)c2c4ccncc4 | CHEMBL279416 | 0.3 |
Nc1nccc(n1)c2c[nH]c3ccccc23 | CHEMBL48082 | 1.68 |
COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O | CHEMBL117869 | 0.66 |
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 | CHEMBL320876 | 0.91 |
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1 | CHEMBL219916 | 3.45 |
COc1cc(Nc2nccc(Oc3cnc4ccccc4c3)n2)cc(OC)c1OC | CHEMBL1760039 | 3.41 |
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O | CHEMBL7728 | 1.5 |
CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3 | CHEMBL11348 | 3.3 |
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4 | CHEMBL304087 | 3.6 |
OS(=N)(=O)Cc1noc2ccccc12 | CHEMBL750 | 0.55 |
CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccccc4F | CHEMBL359810 | 2.76 |
CC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2 | CHEMBL2036577 | 2.51 |
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O | CHEMBL189963 | 0.8 |
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