smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
O=C(CC1CCCCCC1)Nc2cccc3C(=O)N(C=Cc23)[C@H]4CCNC4 | CHEMBL552512 | 1.15 |
CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(C)on3 | CHEMBL1565348 | 3.7 |
N[C@H](CNC(=O)c1cc2c(cccc2[nH]1)c3ccccc3Cc4ccccc4)C(=O)O | CHEMBL1910654 | 3.25 |
CN1N=Nc2c(ncn2C1=O)C(=O)N | CHEMBL810 | -1.08 |
O=C1C2CCC(N2)C(=O)N1Cc3ccccc3 | CHEMBL228761 | 2.21 |
Clc1ccc(cc1)C(=O)\C=C\Sc2nc[nH]n2 | CHEMBL1586531 | 3.1 |
N#Cc1nc(nc(n1)N2CCOCC2)N3CCOCC3 | CHEMBL1321641 | 1.51 |
CN1CCN(CCCOc2ccc(cc2)c3onc(c3)c4ccc(F)cc4)CC1 | CHEMBL183425 | 3.81 |
O=C(N1CCOCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37 | CHEMBL178737 | 1.79 |
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3 | CHEMBL490 | 1.78 |
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)c3ccccc3 | CHEMBL1689114 | 1.01 |
C(Oc1ccccc1)C2CNCCO2 | CHEMBL502684 | 0.2 |
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4cnccn4 | CHEMBL1917440 | 0.03 |
CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2=O | CHEMBL559078 | 2.41 |
Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3 | CHEMBL855 | 1.88 |
CN(C)CCCNC(=O)c1nc(Cl)c(N)nc1N | CHEMBL1944739 | -1 |
O=C1C(=O)c2cc(ccc2c3ccccc13)c4ccsc4 | CHEMBL51583 | 3.1 |
COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1 | CHEMBL1886566 | 2.38 |
CCCC1=CC(=CC(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)OCc5ccccc5 | CHEMBL22442 | 2.4 |
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F | CHEMBL1082410 | 3.3 |
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl | CHEMBL61593 | 2.12 |
NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N | CHEMBL1364572 | 2.91 |
Clc1ccc(cc1)C(=O)Cc2ccccn2 | CHEMBL1414985 | 2.96 |
Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3 | CHEMBL177611 | 0.6 |
CN(c1ccnc(Nc2cc(nc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762550 | 3.44 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccncc2)C(F)(F)F | CHEMBL92840 | 2.15 |
COc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3 | CHEMBL223166 | 0.9 |
Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1 | CHEMBL376291 | 3.1 |
NC(=N)c1cc2c(cccc2s1)c3ccccc3 | CHEMBL591931 | 1.27 |
C[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4cccs4)c5cccs5 | CHEMBL1900528 | -0.25 |
S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3 | CHEMBL260374 | 2.3 |
Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O | CHEMBL168634 | 0.05 |
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C | CHEMBL23 | 1.99 |
C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O | CHEMBL247471 | 3.1 |
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C | CHEMBL1287853 | 2.11 |
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC | CHEMBL502 | 2.41 |
COc1cc(F)ccc1c2cncc(CNC3CCC3)n2 | CHEMBL1778866 | 2.23 |
CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5c4 | CHEMBL2139925 | 4.1 |
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCSc2ccccc2)c3sc(O)nc13 | CHEMBL110147 | 1.84 |
C[C@@H]1CN([C@@H](CO1)c2ccccc2)c3ccc4OCC(=O)Nc4n3 | CHEMBL2181928 | 2.75 |
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 | CHEMBL1123 | 3.72 |
Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5NC(=O)Sc45)c3)c[nH]c12 | CHEMBL1945031 | 1.13 |
CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3 | CHEMBL556716 | 2.9 |
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO | CHEMBL932 | 3.97 |
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C | CHEMBL1201016 | 1.7 |
OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | CHEMBL267744 | -0.84 |
CN1CCC(=CC1)c2cccc(O)c2 | CHEMBL1194608 | 0.53 |
Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3 | CHEMBL2178579 | 2.6 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)c3ccccc3 | CHEMBL1950729 | 0.87 |
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N | CHEMBL511115 | 0.76 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCCCC2 | CHEMBL2164672 | 0.9 |
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14 | CHEMBL1466 | 1.22 |
COc1ccc(CC(=O)NC(N\C(=N\C#N)\Nc2ccccc2C)C(C)(C)C)cc1OC | CHEMBL255536 | 2.48 |
Nc1n[nH]c2nnc(c3ccccc3)c(c4ccccc4)c12 | CHEMBL260135 | 2.6 |
Cc1sc2ncnc(N3CCN(CC3)c4ncccn4)c2c1C | CHEMBL1313395 | 3.66 |
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34 | CHEMBL2207225 | 2.49 |
CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3 | CHEMBL1079486 | 2 |
CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23 | CHEMBL1389370 | 3.3 |
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C | CHEMBL1180725 | 0.2 |
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3ccccc3)cc1 | CHEMBL1084863 | 2.86 |
CCCc1c(O)c(ccc1OCCCOc2ccc3C(=O)C=C(Oc3c2CCC)C(=O)O)C(=O)C | CHEMBL123846 | 3 |
Nc1ccc(OCCc2ccccc2)cc1 | CHEMBL1532611 | 2.71 |
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 | CHEMBL36 | 2.31 |
S(c1ccccc1)c2ccc3ccccc3n2 | CHEMBL1644331 | 3.92 |
ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O | CHEMBL361546 | 1.44 |
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2 | CHEMBL2057371 | 1.37 |
CN(c1ccnc(Nc2cc(OC3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762543 | 3.7 |
NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4 | CHEMBL2035040 | 1.3 |
CC(C)OC(=O)N1CC2COCC(C1)C2Oc3ncnc(Oc4cccnc4C)c3C | CHEMBL1766082 | 3.1 |
CCCc1c(O)c(ccc1OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)C(=O)C | CHEMBL167471 | 2.95 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccoc3C(=O)N2Cc4ccccc4 | CHEMBL1829422 | 1.37 |
NC1(CCC1)c2ccc(cc2)c3c(ccc4ccnn34)c5ccccc5 | CHEMBL2035032 | 2.9 |
O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34 | CHEMBL53966 | 3.21 |
Nc1ncnc2c1c(COc3cccc(Cl)c3)nn2C4CCOCC4 | CHEMBL2069623 | 3.17 |
CC(C)(C)OC(=O)N1CCC(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | CHEMBL2086658 | 2.8 |
OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl | CHEMBL2030813 | -0.48 |
CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2 | CHEMBL587004 | 2.91 |
CNC(=O)c1snnc1c2ccccc2 | CHEMBL1598315 | 1.23 |
C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5 | CHEMBL402501 | 2.4 |
NC1(CCC1)c2ccc(cc2)c3ncc4cnccc4c3c5ccccc5 | CHEMBL2035029 | 2.2 |
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1 | CHEMBL605846 | 0.79 |
NC(=O)c1cc(C(=O)N)n(n1)c2cccc(c2)c3cc(ccc3C(F)(F)F)C(F)(F)F | CHEMBL1631095 | 3.4 |
C[C@H](NC(=O)c1c(C)nn(C2CCS(=O)(=O)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | CHEMBL1934419 | 0.25 |
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C | CHEMBL1201295 | 3.57 |
O[C@@H]1CCN(C1)c2ccc3c(NC(=O)CNc4cccc(c4)C#N)c(Cl)ccc3n2 | CHEMBL551984 | 2.39 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4 | CHEMBL182266 | 2.8 |
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N | CHEMBL232656 | 1.91 |
Brc1ccccc1NC(=O)Nc2ccc(C#N)c3[nH]nnc23 | CHEMBL38182 | 1.64 |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8[C@@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O | CHEMBL573214 | 1.41 |
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34 | CHEMBL1173055 | 1.17 |
COc1ccc(cc1)C(=O)N2CCCC2=O | CHEMBL36994 | 0.93 |
Cc1ccc(cc1)N2NC(=O)c3cccnc23 | CHEMBL1319232 | 2.1 |
O=C1CCOc2nc(ccc12)C#CC3CCCCC3 | CHEMBL1682823 | 3.3 |
OC(=O)[C@H](Cc1ccc(cc1)C#CCCNc2ccccn2)NC(=O)c3c(Cl)cccc3Cl | CHEMBL2031157 | 0.27 |
Nc1ccc(N=Nc2ccccc2)c(N)n1 | CHEMBL1625467 | 3.22 |
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 | CHEMBL1981679 | 0.64 |
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1 | CHEMBL101253 | 3.7 |
CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3 | CHEMBL787 | 3.45 |
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4 | CHEMBL226804 | 2.1 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ccc(N)nn4 | CHEMBL2057336 | 2.47 |
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