SMILES
stringlengths 14
123
| EC50
float64 -4.79
1.22
|
|---|---|
CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C)noc12
| -0.322219
|
Cc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
| -2.456366
|
Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
| -1.60206
|
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21
| -1.380211
|
Cc1coc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
| -0.90309
|
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4ncoc4c3)ccc21
| -2.113943
|
CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
| -0.792392
|
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cc[nH]c4c3)ccc21
| -1.278754
|
Cc1cc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc2[nH]1
| -1.826075
|
C=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
| -1.255273
|
CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C
| -1.462398
|
O=C(O)CCc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
| -2.716003
|
Cc1cc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
| -1.230449
|
O=C(O)COc1ccc(SCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1Cl
| -1.724276
|
O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c(Cl)c1
| -3.361728
|
O=C(O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
| -2.919078
|
O=C(O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
| -3.041393
|
O=C(O)CCc1cccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c1
| -3.770852
|
Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
| -3.295567
|
O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1
| -2.800029
|
CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
| -0.70757
|
CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
| -2.342423
|
CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
| -1.60206
|
CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -2.845098
|
CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -2.079181
|
COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -2.322219
|
COc1ccc(CCC(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -3.477121
|
CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
| -0.230449
|
CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
| -2.041393
|
CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -1.653213
|
CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -0.681241
|
CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -0.832509
|
CCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
| -1.176091
|
Cc1cc(SCC(O)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
| -1.897627
|
Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
| -1.778151
|
CCOC(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
| -1.385606
|
CSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -1.181844
|
CCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -0.838849
|
CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| 1.221849
|
Cc1cc(SCC(C)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
| -0.869232
|
Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
| -1.230449
|
CCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -0.662758
|
CCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
| -1.378398
|
COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
| -1.793092
|
Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O
| -2.100371
|
C=CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -0.591065
|
CCCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -0.845098
|
CCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -0.633468
|
COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
| -1.274158
|
Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
| -1
|
Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -1.079181
|
Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -0.477121
|
Cc1cc(SCc2nsc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
| -1.763428
|
Cc1cc(SCc2nsc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
| -1.414973
|
Cc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -1.968483
|
Cc1cc(SCc2nc(-c3ccc(Cl)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -1.255273
|
Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -0.477121
|
Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
| -0.778151
|
COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
| -1.113943
|
O=C(O)COc1ccc(SCc2c(F)cccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
| -3.416641
|
O=C(O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
| -2.361728
|
O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
| -1.845098
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
| -3.235528
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3)cc2)c2c1CCC2
| -4.133539
|
O=C(O)COc1ccc(SCc2ccc(OCc3cc(Cl)ccc3Cl)cc2)c2c1CCC2
| -2.767156
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
| -3.344392
|
CC(C)(C)c1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
| -2.426511
|
COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
| -3.294466
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2
| -2.969882
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
| -2.399674
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
| -2.469822
|
Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
| -2.572872
|
Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
| -2.401401
|
O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
| -2.724276
|
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
| -1.167317
|
Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
| -0.60206
|
O=C(O)Cn1ccc2cc(OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)ccc21
| -3.448706
|
O=C(O)Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21
| -2.404834
|
O=C(O)Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21
| -3.488551
|
O=C(O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
| -3.143015
|
Cc1nc(C(F)(F)F)sc1COc1ccc2c(ccn2CC(=O)O)c1
| -2.348305
|
O=C(O)Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
| -3.536558
|
O=C(O)Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
| -3.173186
|
O=C(O)Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
| -3.494155
|
O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
| -3.029384
|
O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
| -2.220108
|
Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
| -2.235528
|
O=C(O)Cc1csc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
| -3.348305
|
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12
| -3.372912
|
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
| -2.748963
|
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
| -3.803457
|
Cc1cc2c(CC(=O)O)csc2cc1OCc1cc(-c2ccc(Cl)cc2)on1
| -2.816904
|
Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
| -2.804821
|
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
| -2.356026
|
O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
| -3.206826
|
O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
| -2.509203
|
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1
| -2.385606
|
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
| -2.4843
|
O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
| -2.354108
|
Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
| -2.20412
|
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