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scikit-fingerprints
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MoleculeACE_chembl239_ec50

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SMILES
stringlengths
20
121
EC50
float64
-4.95
1.59
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
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CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
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CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
-3
CCC(Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
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CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1)C(=O)O
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COc1ccc(CCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O
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CCC(CC)(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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COc1ccc(CC(OC)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
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COc1ccc(CC(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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COc1ccc(CC(C)(C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
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CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCC(Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCC(Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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COc1ccc(CC(C(=O)O)C(C)C)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)O
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CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O
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COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2OC)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
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Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O
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Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
-2.60206
CC(C)OC(Cc1ccc(OCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
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Cc1ccccc1-c1nc(COc2ccc(CC(OC(C)C)C(=O)O)cc2)no1
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CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O
-2.30103
CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(F)c3)n2)cc1)C(=O)O
-2.69897
CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O
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CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
-1.60206
CC(C)OC(Cc1ccc(OCc2noc(C3CCCCC3)n2)cc1)C(=O)O
-2.380211
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
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Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
-1.838849
CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
-2.739572
CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
-1.875061
Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
-0.845098
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
-3.81
CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O
-2.851258
CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
-2.792392
CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
-2.361728
CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
-1.770852
CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
-2.792392
CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
-2.361728
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OCC=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1)C(=O)O
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CCO[C@@H](Cc1ccc(OCC=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)O
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CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
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CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
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CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
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CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
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CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1
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CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
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CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
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COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1
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CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
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CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
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NC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
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CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
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CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
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CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
-0.477121
CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
-2.394452
CCCc1c(OCCCCOc2ccc(C(C)(C)CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
-1.724276
CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
-1.544068