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path: root/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv
blob: f9606a0998c654bd7e800b9e1aed9329f69482e2 (plain)
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STRUCTURE_SMILES,LC50_mmol
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,0.000000421
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CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,0.000018200
C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,0.000040900
CCOP(=S)(OCC)SCSC(C)(C)C,0.000046100
CC[Sn](CC)(CC)CC,0.000046800
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,0.000051600
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OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,0.000190000
ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.000192000
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OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.000912000
BrC(Br)C1=C(C(Br)Br)C=CC=C1,0.001040000
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NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,0.001170000
CCCCCCCCCCCN,0.001230000
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C=C(CCl)C(Cl),0.001520000
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,0.001650000
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.001670000
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C(CC(CC1CC23)C2)(C1)C3,0.002060000
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Cl\C=C\CCl,0.002150000
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OC1=C(I)C=C(I)C=C1I,0.002560000
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O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,0.002880000
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CC(C)(C)C1=CC=C(C=C)C=C1,0.003060000
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C#CC(O)CCCCC,0.003270000
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[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,0.004220000
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CC(C=NOC(=O)NC)(SC)C,0.004520000
CCOC(=O)C(Cl)C(=O)OCC,0.004880000
C1(C=O)=C(O)C=CC(Cl)=C1,0.004920000
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C1(C=O)=CC(C(F)(F)F)=CC=C1,0.005310000
C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,0.005480000
C=CCO,0.005510000
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C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,0.005610000
C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,0.006000000
ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.006000000
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OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,0.006430000
C1(C=O)=C(O)C=CC(Br)=C1,0.006460000
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C1=CC=CC=C1C(=O)CC(=O)C,0.006780000
C(O)C#CCCCCCCC,0.006940000
O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,0.006990000
C=CC(=O)OCCCCCC,0.007100000
IC(I)I,0.007420000
CC(C)(C)SSC(C)(C)C,0.007680000
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OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.008730000
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C=CC(=O)OC1CCCCC1,0.009600000
CCOP(OCC)(=S)SCCSCC,0.009950000
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CCOC(=O)CCCCCCCCC(=O)OCC,0.010500000
OC1=C(O)C=C(Cl)C=C1,0.010900000
C1(C=O)=C(F)C=CC=C1,0.010900000
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C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,0.012300000
CSC(C)=NOC(=O)NC,0.013000000
CCCCOC(=O)CCCCC(=O)OCCCC,0.014100000
[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,0.014500000
CCCSCCCCSCCC,0.014500000
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C#CC(O)CCCC,0.015700000
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CCCSSCCC,0.017000000
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