9f8205a9edc335bfd052026ddae85f9d1ea0f90d
[lazar] / test / data / EPAFHM.medi.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 "CCCSCCCCSCCC",1.85E-02
14 "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",
15 "C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
16 "ClCCOC(=O)NC1CCCCC1",1.70E-01
17 "O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
18 "OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
19 "NC(=O)OCC",5.88E+01
20 "[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
21 "C1=CC=CC=C1C(=O)N",5.46E+00
22 "CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
23 "CN(C)N",1.31E-01
24 "CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
25 "N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
26 "O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
27 "C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
28 "OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
29 "OC1=CC(C)=C(Cl)C=C1",3.84E-02
30 "O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
31 "O(CC)CC",3.45E+01
32 "NC1=CC=CC=C1",1.13E+00
33 "O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
34 "CCO",3.19E+02
35 "C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
36 "C1(O)=CC=CC=C1C(=O)N",7.36E-01
37 "O=C1NC(=O)NC=C1",
38 "CCCCCC=O",1.75E-01
39 "O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
40 "C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
41 "CO",9.17E+02
42 "OC(C)C",1.44E+02
43 "CC(=O)C",1.23E+02
44 "ClC(Cl)Cl",5.92E-01
45 "CS(=O)C",4.35E+02
46 "ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
47 "OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
48 "C1=CC(=CC=C1N)C(=O)CC",9.79E-01
49 "OCCC",7.57E+01
50 "CCCCO",2.33E+01
51 "CCCCCO",5.36E+00
52 "C1=CC=CC=C1",2.25E-01
53 "CC(Cl)(Cl)Cl",3.55E-01
54 "[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
55 "CC#N",4.01E+01
56 "CC=O",7.67E-01
57 "ClCCl",3.89E+00
58 "IC(I)I",7.42E-03
59 "[N+](C)(C)(C)C.[Cl-]",4.22E+00
60 "CC(C)(C)O",8.65E+01
61 "C(F)(F)(F)CO",1.19E+00
62 "CC(=O)C(C)(C)C",8.69E-01
63 "ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
64 "CC1(C)NC(=O)NC1=O",1.29E+02
65 "CCC(O)(C)CC",6.58E+00
66 "C#CC(O)(C)CC",1.24E+01
67 "C1CCCC(C#C)(O)C1",2.06E+00
68 "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
69 "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",1.81E-02
70 "OCC(C)C",1.93E+01
71 "CC(Cl)CCl",1.12E+00
72 "NCC(N)C",1.36E+01
73 "CC(O)CC",4.95E+01
74 "CCC(=O)C",4.47E+01
75 "OC(C)CN",3.36E+01
76 "ClC(CCl)Cl",6.12E-01
77 "ClC(=CCl)Cl",3.36E-01
78 "CC(=O)OC",4.82E+00
79 "ClC(C(Cl)Cl)Cl",1.21E-01
80 "C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
81 "ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
82 "C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
83 "C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
84 "ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
85 "C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
86 "CC1=CNC2=C1C=CC=C2",6.74E-02
87 "C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
88 "O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
89 "CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
90 "C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
91 "CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
92 "O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
93 "C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
94 "Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
95 "OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
96 "OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
97 "OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
98 "C1(N)=CC=CC=C1C(=O)N",2.90E+00
99 "C1(N)=CC=CC=C1C(=O)N",2.50E+00
100 "OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00