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path: root/test/data/EPAFHM.csv
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"STRUCTURE_SMILES","LC50_mmol"
"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
"CCCSCCSCCC",4.22E-02
"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
"CCCSCCCCSCCC",1.45E-02
"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
"ClCCOC(=O)NC1CCCCC1",1.70E-01
"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
"NC(=O)OCC",5.88E+01
"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
"C1=CC=CC=C1C(=O)N",5.46E+00
"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
"CN(C)N",1.31E-01
"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
"OC1=CC(C)=C(Cl)C=C1",3.84E-02
"[H]Cl.C1=CC=CC=C1CC2=NCCN2",1.80E+00
"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
"O(CC)CC",3.45E+01
"O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O",1.11E-03
"NC1=CC=CC=C1",1.13E+00
"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
"CCO",3.19E+02
"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
"C1(O)=CC=CC=C1C(=O)N",7.36E-01
"O=C1NC(=O)NC=C1",
"CCCCCC=O",1.75E-01
"O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
"C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
"CO",9.17E+02
"OC(C)C",1.44E+02
"CC(=O)C",1.23E+02
"ClC(Cl)Cl",5.92E-01
"CS(=O)C",4.35E+02
"ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
"OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
"C1=CC(=CC=C1N)C(=O)CC",9.79E-01
"OCCC",7.57E+01
"CCCCO",2.33E+01
"CCCCCO",5.36E+00
"C1=CC=CC=C1",2.25E-01
"CC(Cl)(Cl)Cl",3.55E-01
"[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
"CC#N",4.01E+01
"CC=O",7.67E-01
"ClCCl",3.89E+00
"IC(I)I",7.42E-03
"[N+](C)(C)(C)C.[Cl-]",4.22E+00
"CC(C)(C)O",8.65E+01
"C(F)(F)(F)CO",1.19E+00
"CC(=O)C(C)(C)C",8.69E-01
"ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
"CC1(C)NC(=O)NC1=O",1.29E+02
"CCC(O)(C)CC",6.58E+00
"C#CC(O)(C)CC",1.24E+01
"C1CCCC(C#C)(O)C1",2.06E+00
"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
"OCC(C)C",1.93E+01
"CC(Cl)CCl",1.12E+00
"NCC(N)C",1.36E+01
"CC(O)CC",4.95E+01
"CCC(=O)C",4.47E+01
"OC(C)CN",3.36E+01
"ClC(CCl)Cl",6.12E-01
"ClC(=CCl)Cl",3.36E-01
"CC(=O)OC",4.82E+00
"ClC(C(Cl)Cl)Cl",1.21E-01
"C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
"ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
"C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
"C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
"ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
"C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
"CC1=CNC2=C1C=CC=C2",6.74E-02
"O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1",1.32E-05
"O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O",
"C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
"CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
"C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
"CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
"O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
"C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
"Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
"OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
"OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
"OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
"C1(N)=CC=CC=C1C(=O)N",2.90E+00
"OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00
"OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]",2.23E-03
"O=CC1=CC=CC=C1O",1.88E-02
"OC1=CC=CC2=CC=CC=C12",3.21E-02
"OC1=C(C=CC=C1)C2=CC=CC=C2",3.61E-02
"C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3",
"BrC1=C(O)C(C=O)=CC(Br)=C1",3.04E-03
"C1=C2C(=CC=C1)C=CC=C2",4.79E-02
"N1=CC=CC2=C1C=CC=C2",6.02E-01
"CCN(CC)C1CCCCC1",1.38E-01
"CCN(CC)C1=CC=CC=C1",1.10E-01
"OCCN(CC)C1=CC(C)=CC=C1",2.95E-01
"C1CCCCC1C2CCCCC2",
"C1=CC=CC=C1C(=O)CC(=O)C",6.78E-03
"C1=CC(N)=CC=C1C(=O)OCC",2.16E-01
"O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12",2.75E-02
"C1(C=O)=C(O)C=C(O)C=C1",9.50E-02
"CC1=C(C)C=CC=C1",1.54E-01
"OC1=C(C)C=CC=C1",1.29E-01
"ClC1=C(C=CC=C1)Cl",6.40E-02
"NC1=C(Cl)C=CC=C1",4.50E-02
"CC1=C(F)C=CC=C1",1.76E-01
"OC1=CC=CC=C1Cl",8.87E-02
"CC1=C(C=CC(=C1)C)C",6.42E-02
"CC1=CC(Cl)=C(Cl)C=C1",1.81E-02
"NC1=CC(Cl)=C(Cl)C=C1",4.67E-02
"C=C(C)C(=O)OCC=C",7.85E-03
"BrCC(Br)CO",3.26E-01
"CC(C=O)CC",1.16E-01
"ClCC(Cl)CCl",3.91E-01
"CCC(=O)CC",1.79E+01
"CCC(C)=NO",9.68E+00
"OCCN(C(C)C)C(C)C",1.38E+00
"NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1",8.08E-02
"OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O",1.15E-03
"C[N+](C1=CC=CC=C1)(C)C.[I-]",9.24E-01
"C(C1=CC=C(O)C=C1)(C)(C)C",3.43E-02
"C1=CC=CC=C1C(C)C",5.26E-02
"C1=CC=CC=C1C(=O)C",1.35E+00
"O=[N+](C1=CC=CC=C1)[O-]",9.67E-01
"C1=C(C(=O)C)C=C(N)C=C1",2.83E+00
"CC1=CC([N+](=O)[O-])=CC=C1",1.87E-01
"CN(C)C1=CC=C(C)C=C1",3.62E-01
"O=[N+](C1=CC=C(C=C1)N)[O-]",9.05E-01
"OC1=CC=C([N+](=O)[O-])C=C1",3.22E-01
"CN(C)C1=CC=C(C=O)C=C1",3.06E-01
"[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1",4.22E-03
"CCN(CCO)CC",1.52E+01
"CCC1=CC=CC=C1",9.89E-02
"NCC1=CC=CC=C1",9.52E-01
"O=CC1=CC=CC=C1",9.30E-02
"C1=CC=C(NC)C=C1",9.33E-01
"ON=C1CCCCC1",1.84E+00
"N1=C(C#N)C=CC=C1",6.97E+00
"N1=C(CC)C=CC=C1",3.86E+00
"CC1(C)OCC(CO)O1",1.26E+02
"C1N2CN3CN(C2)CN1C3",3.55E+02
"C1=CC=CC=C1OC2=CC=CC=C2",2.35E-02
"CCNC1=CC(C)=CC=C1",3.66E-01
"CCCN(CCC)CCC",3.55E-01
"OCCN(CCO)CCO",7.91E+01
"C1=CC=CC=C1CCC(C)(C)O",4.04E-01
"C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2",
"OCCN1CCNCC1",4.92E+01
"CN(C)CC1=CC=CC=C1",2.80E-01
"C1(=CC=C(C=C1)O)NC(C)=O",5.39E+00
"NC1=CC=C(CCCC)C=C1",6.80E-02
"CCCCCCCCCC1=CC=C(O)C=C1",6.35E-04
"NC1=CC=C(CCCCCCCCCCCC)C=C1",
"CCC(CCCC)CO",2.17E-01
"ClC1=CC=C(C=O)C=C1",1.56E-02
"N1=C(C)C=CC(CC)=C1",6.69E-01
"CC(=O)CCCN(CC)CC",2.14E+00
"CCOC(=O)CC(=O)OCC",9.18E-02
"OC1=C(C)C=C(C)C=C1",1.36E-01
"CCCCOC(=O)C=CC(=O)OCCCC",2.76E-03
"CCCCOC(=O)CCCCC(=O)OCCCC",1.41E-02
"NC1=CC=C(Br)C=C1",2.76E-01
"CC1=CC=C(C)C=C1",8.35E-02
"OC1=CC=C(C)C=C1",1.53E-01
"NC1=CC=C(C=C1)Cl",2.46E-01
"OC1=CC=C(Cl)C=C1",4.75E-02
"NC1=CC=C(C)C=C1",1.49E+00
"C=CC(=O)OCC(C)C",1.64E-02
"BrCCC",5.47E-01
"C=CC=O",3.03E-04
"ClCCCl",1.37E+00
"ClCCO",6.67E-01
"CCCN",5.21E+00
"CCC#N",2.76E+01
"ClCC#N",1.78E-02
"NCCN",3.66E+00
"C=CCO",5.51E-03
"C(O)C#C",2.64E-02
"CC=NO",1.29E+00
"C[C@](CC(O)C)(C)O",9.05E+01
"CC(C)(C)CC(C)(C)N",1.90E-01
"CC(C)(C)SC(C)(C)C",1.99E-01
"CCCC(=O)C",1.44E+01
"CC(=O)CC(C)C",5.21E+00
"CC(C)OC(C)C",7.69E+00
"CC1=CC=CC=C1",3.68E-01
"N1=CC=C(C)C=C1",4.33E+00
"ClC1=CC=CC=C1",1.50E-01
"C1CCCCC1O",7.03E+00
"O=C1CCCCC1",6.33E+00
"OC1=CC=CC=C1",3.47E-01
"N1=CC(C)=CC=C1",1.55E+00
"CN1CCNCC1",2.30E+01
"N1=C(C)C=CC=C1",9.63E+00
"N1CC(C)NCC1",2.24E+01
"CC(=O)OCCC",5.87E-01
"BrCCCBr",1.04E-02
"BrCCCC",2.68E-01
"CCCCN",3.66E+00
"C=CCC#N",2.71E+00
"NCCCN",1.61E+01
"N#CCC#N",8.48E-03
"COCCN",6.98E+00
"CCNCC",1.17E+01
"N1C=CC=C1",3.13E+00
"C1CCCO1",3.00E+01
"C1=COC=C1",8.96E-01
"CC(C)(C)SSC(C)(C)C",7.68E-03
"CC(=O)CCC(C)C",1.39E+00
"CCOC(=O)CCCCCCCCC(=O)OCC",1.05E-02
"CCCCCC(=O)C",1.15E+00
"CCCCCC",2.90E-02
"ClCCCCCl",4.06E-01
"CCCCCN",2.03E+00
"CCCCC=O",1.50E-01
"C(O)C#CC(O)",6.23E-01
"CCNCCO",1.66E+01
"C1CCCCC1",5.38E-02
"N1=CC=CC=C1",1.26E+00
"C1OCOCO1",6.61E+01
"O=C(CC/C=C(C)/C)C",6.79E-01
"CC(=O)CCCCCC",2.81E-01
"CC(=O)OCCOCC",3.19E-01
"BrCCCCCC",2.09E-02
"CCCCCCN",5.59E-01
"CCCCCCO",9.56E-01
"OCCNCCO",4.48E+01
"OCCOCCO",7.09E+02
"CCCSCCC",1.84E-01
"CCCCCCCN",1.89E-01
"N#CCCCCC#N",1.79E+01
"CCCCCCCO",2.97E-01
"BrCCCCCCCC",4.34E-03
"CCCCCCCCN",4.02E-02
"CCCCCCCCO",1.04E-01
"CCOCCOCCO",1.98E+02
"CCCCCCCCC(=O)O",6.57E-01
"CCCCCCCCCC(=O)C",8.81E-03
"CCCCCCCCCN",1.50E-02
"OCCOCCOCCO",4.59E+02
"CCCCCCCCCCO",1.52E-02
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"N1=C(Cl)C(O)=CC=C1",4.80E+00
"C#CCN(CC#C)CC#C",2.26E+00
"CCOC(OCC)CN(C)CC(OCC)OCC",2.41E+00
"NCCCN1CCN(CCCN)CC1",1.55E+01
"OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C",6.43E-03
"ClCCN1CCCC1.[H]Cl",9.00E-01
"CCCCCCCCCCCN",1.23E-03
"C#CC(O)CCCC",1.57E-02
"C1(C=O)=CC=C(OCC)C=C1",1.87E-01
"O=C(C(C(C1C2)(C)C)(C2)C)C1Br",2.96E-01
"CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2",1.82E-05
"CCOP(=S)(OCC)SCSC(C)(C)C",4.61E-05
"BrC(Br)C1=C(C(Br)Br)C=CC=C1",1.04E-03
"C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1",8.95E-03
"C1(OC)=C(OC)C(OC)=CC=C1C(=O)C",9.47E-01
"CCOC(=O)C(Cl)C(=O)OCC",4.88E-03
"CCNCC1=CC=CC=C1",4.22E-01
"ClC1=CC=CC=[N+]1C.[I-]",7.79E-01
"C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2",7.78E-02
"C1=CC=CC=C1C(=O)C2=CC=NC=C2",5.62E-01
"CC1(C)CCC(C)(C)O1",1.31E+00
"N1=C([N+]([O-])=O)C(O)=CC=C1",1.19E+00
"C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl",1.85E-02
"NC1=CC=C(CCCCCCCC)C=C1",5.84E-04
"CSC(C)=NOC(=O)NC",1.30E-02
"N1=C(O)C=CC=C1Cl",1.65E+00
"NC1=NN=C(C)C(C)=N1",7.67E+00
"C1=CC([N+]([O-])=O)=CC([N+](=O)[O-])=C1OC2=CC=C(Br)C=C2",
"O=CC1=CC=C(N(CC)CC)C=C1O",2.77E-02
"N1=C(C)C=CC=C1Cl",1.82E+00
"C#CC(CCC(C)C)(C)O",3.49E-01
"CC1=C(C)OC(C)=N1",4.04E+00
"CC(=O)C(C)CN(C)C",6.58E-02
"C1=CC([N+](=O)[O-])=CC=C1OC2=CC(C)=C(Cl)C=C2",
"C1=CC=C(Br)C=C1C(=O)N",4.63E-01
"O=C(C(=NOC(=O)NC)SC)N(C)C",3.09E-02
"NC1=C(C(C)C)C=CC=C1C(C)C",8.63E-02
"[Na+].[N-]=[N+]=[N-]",8.40E-02
"C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC",1.00E+00
"ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl",
"CC(C)(O)C(F)(C(F)F)F",3.64E+00
"CCC(N)C",3.76E+00
"COCCCNCC1=CC(OC)=C(OC)C(OC)=C1",5.05E-01
"BrCC1OCCCC1",1.15E+00
"NC1=CC=C(CCCCCCCCCC)C=C1",2.66E-04
"NC1=CC=C(OCCCCCC)C=C1",1.56E-02
"C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC",1.28E-01
"C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1",2.51E-01
"O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N",1.21E-05
"C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl",4.09E-05
"CCSCCCCSCC",3.40E-02
"CCCCCCCCOC1=CC=CC=C1NC(=O)C",1.71E-03
"C1=CC(C(C)(C)C)=CC=C1C(=O)N",1.80E-01
"CSCCCCCCSC",5.66E-02
"CC(O)C#C",1.67E-01
"C1(C)=C(C)C=CC=C1OP(=O)(OC2=C(C)C(C)=CC=C2)OC3=C(C)C(C)=CC=C3",
"C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-]",9.67E+00
"C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2",1.45E-03
"O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C",4.21E-07
"ClC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl",
"C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2",1.12E-03
"[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12",1.45E-02
"CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
"O=P(OCC)(SCCSCC)OCC",6.19E-02
"ClCC1=CC(C=C)=CC=C1",2.03E-03