SMILES
stringlengths 14
123
| EC50
float64 -4.79
1.22
|
|---|---|
CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21
| -3.278754
|
CCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
| -2.09691
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
| -2.78533
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
| -1
|
CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
| -1.90309
|
CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
| -2.385606
|
CCCc1c(OCCCOc2ccc3c(ccn3Cc3nn[nH]n3)c2)ccc2c(C(F)(F)F)noc12
| -2.568202
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
| -2.50515
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
| -1.90309
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc[nH]c12
| -2.623249
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C#N)c[nH]c12
| -3.418301
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
| -3.962369
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
| -3.523746
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)coc12
| -3.32838
|
CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12
| -3.888741
|
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
| -1.498311
|
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O
| -3.30103
|
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
| -2.69897
|
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O
| -3
|
O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
| -3.638489
|
CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
| -3.60206
|
CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
| -2.78533
|
CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
| -3.723456
|
O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
| -3.748188
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
| -2.69897
|
CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
| -3.690196
|
CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
| -3.348305
|
O=C(O)COc1ccc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
| -2.986772
|
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
| -1.477121
|
Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
| -1.60206
|
COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)nc(-c3ccc(OC)cc3)n2)cc1
| -2.322219
|
Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
| -1.60206
|
Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
| -1.954243
|
COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
| -2.041393
|
Cc1cc(OCc2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
| -1.778151
|
Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
| -1.845098
|
COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
| -1.845098
|
Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
| -1.778151
|
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(C(F)(F)F)c3)c2)ccc1OCC(=O)O
| -2.748188
|
Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
| -1.477121
|
Cc1cc(OCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)O
| -2.041393
|
Cc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(N(C)C)cc3)c2)ccc1OCC(=O)O
| -2.690196
|
COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(OC)cc3)c2)cc1
| -2.544068
|
O=C(O)Cc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
| -2.20412
|
O=C(O)Cc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
| -2.732394
|
Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
| -1.477121
|
Cc1cc(OCC(=O)O)ccc1OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
| -1.845098
|
Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
| -1
|
Cc1cc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)ccc1OCC(=O)O
| -2.748188
|
CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
| -1.69897
|
O=C(O)COc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
| -2.041393
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
| -2.361728
|
Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
| -2.113943
|
Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
| -0.60206
|
Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1C(F)(F)F
| -2.414973
|
Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
| -2.491362
|
CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
| -2.041393
|
CC(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
| -1.954243
|
CC(C)(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
| -3.4133
|
O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
| -1.477121
|
O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
| -1
|
O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
| -1.90309
|
CN(CCOc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccccc1
| -3.564666
|
O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2COCCOc2ccc(Cl)cc2Cl)c(Cl)c1
| -2.278754
|
O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)CCCOc2ccc(Cl)cc2Cl)c(Cl)c1
| -1.477121
|
CCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
| -3.380211
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
| -3.812913
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
| -3.662758
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O
| -3.380211
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
| -3.230449
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
| -3.39794
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
| -3.39794
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
| -3.39794
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(Cl)cc(Cl)c3)oc2C)c1)C(=O)O
| -3.146128
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
| -3.380211
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
| -3.380211
|
CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
| -3.20412
|
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
| -3.342423
|
CCOC(Cc1ccc2c(c1)c(C)cn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
| -3.778151
|
CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
| -3.924279
|
CCCc1cc(C(F)(F)F)ncc1OCCCOc1ccc(OCC(=O)O)c(C)c1
| -1.176091
|
CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)O)c(C)c1
| -0.845098
|
CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)c(C)c1
| -1.20412
|
CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)cc1
| -1.991226
|
CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)cnc(C(C)=O)c1O
| -1.913814
|
CC(=O)c1ccc(OCCCOc2ccc(OCC(=O)O)cc2)cc1O
| -4
|
CCCc1ccccc1OCCCOc1ccc(OCC(=O)OC)cc1
| -3.019532
|
CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)ccc(C(C)=O)c1O
| -2.659916
|
CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
| -1.672098
|
CCc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
| -0.778151
|
C[C@H](CCOc1ccc(CCC(=O)O)c(F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
| -1.531479
|
C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1
| -1.863323
|
Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
| -0
|
Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
| -0.30103
|
Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
| -0.90309
|
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
| -0.69897
|
CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
| -1.845098
|
CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
| -1.716003
|
CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
| -1.39794
|
CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
| -1.653213
|
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