a0de32faccc97ab34cf601e875eb1537db29fbad
[lazar] / test / data / EPAFHM.mini.csv
1 "STRUCTURE_SMILES","LC50_mmol"
2 "C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
3 "C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
4 "CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
5 "C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
6 "CC1=C(NC=O)C=CC=C1Cl",2.75E-01
7 "CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
8 "C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
9 "CCCSCCSCCC",4.22E-02
10 "CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
11 "OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
12 "CCCSCCCCSCCC",1.45E-02
13 "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",
14 "C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
15 "ClCCOC(=O)NC1CCCCC1",1.70E-01
16 "O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
17 "OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
18 "NC(=O)OCC",5.88E+01
19 "[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
20 "C1=CC=CC=C1C(=O)N",5.46E+00
21 "CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
22 "OCCCCCCCC\C=C/CCCCCCCC",