Mutagenicity
(logTA100) [1], experimental and
calculated values.
|
No. |
SMILES
|
logTA100 Expr[1] |
CORAL[2] Calc |
MRA*[1] Calc |
|
|
4 |
[O-][N+](=O)c1ccc3ccc4c2c(ccc1c23)ccc4[N+]([O-])=O
|
4.090 |
3.900 |
3.890 |
Training
set |
|
5 |
[O-][N+](=O)c4ccc1ccc2ccc([N+]([O-])=O)c3ccc4c1c23
|
4.740 |
4.790 |
3.890 |
|
|
6 |
[O-][N+](=O)c2ccc3c1ccc(cc1C(=O)c3c2)[N+]([O-])=O
|
2.690 |
2.780 |
2.091 |
|
|
7 |
[O-][N+](=O)c2cc4cccc3c1ccccc1c(c2)c34
|
3.000 |
2.743 |
2.692 |
|
|
8 |
[O-][N+](=O)c1ccc2cc3ccccc3cc2c1
|
3.050 |
1.518 |
1.808 |
|
|
9 |
[O-][N+](=O)c1ccc2c3ccc(cc3Cc2c1)[N+]([O-])=O
|
1.270 |
1.219 |
1.935 |
|
|
11 |
[O-][N+](=O)c3ccc4c2cccc1cccc(c12)c4c3
|
2.600 |
2.120 |
2.791 |
|
|
13 |
[O-][N+](=O)c3ccc4c2cccc1cccc(c12)c4c3
|
2.090 |
2.120 |
2.719 |
|
|
15 |
[O-][N+](=O)c1ccc2c3ccccc3Cc2c1
|
1.080 |
0.444 |
0.691 |
|
|
17 |
[O-][N+](=O)c2cccc1ccccc12
|
0.280 |
-0.427 |
-0.836 |
|
|
18 |
[O-][N+](=O)c1ccc2C=Cc3cccc1c23
|
0.970 |
1.046 |
1.370 |
|
|
19 |
O=[N+]([O-])c1cccc(c1)[N+]([O-])=O
|
-0.510 |
-0.341 |
-0.806 |
|
|
21 |
Cc1ccc(cc1)[N+](=O)[O-]
|
-2.100 |
-2.254 |
2.268 |
|
|
23 |
Cc1ccc(cc1[N+](=O)[O-])[N+]([O-])=O |
-1.290 |
-1.311 |
-0.822 |
|
|
25 |
Cc1c(cccc1[N+](=O)[O-])[N+]([O-])=O
|
-1.340 |
-1.311 |
-1.194 |
|
|
27 |
O=[N+]([O-])c1cc(C)cc(c1)[N+]([O-])=O
|
-0.720 |
-0.320 |
-0.741 |
|
|
29 |
O=[N+]([O-])c1cc(cc(C)c1[N+]([O-])=O)[N+]([O-])=O
|
0.460 |
0.715 |
0.339 |
|
|
31 |
O=[N+]([O-])c1cc(c(C)cc1[N+]([O-])=O)[N+]([O-])=O
|
1.120 |
0.715 |
0.715 |
|
|
33 |
O=[N+]([O-])c1c(cc(C)cc1[N+]([O-])=O)[N+]([O-])=O
|
1.010 |
0.715 |
0.470 |
|
|
35 |
[O-][N+](=O)c1cc2ccccc2cc1C
|
-0.700 |
-0.018 |
0.034 |
|
|
36 |
[O-][N+](=O)c2cc(cc1ccccc12)[N+]([O-])=O
|
0.860 |
0.345 |
1.174 |
|
|
37 |
[O-][N+](=O)c2cccc1c2cccc1[N+]([O-])=O
|
0.910 |
0.980 |
0.636 |
|
|
39 |
[O-][N+](=O)c3cc2c(c1c(cc(cc1C2=O)[N+]([O-])=O)[N+]([O-])=O)c(c3)[N+]([O-])=O
|
2.460 |
2.384 |
2.576 |
|
|
41 |
[O-][N+](=O)c4cc(c1ccc2c(cc([N+]([O-])=O)c3ccc4c1c23)[N+]([O-])=O)[N+]([O-])=O
|
3.180 |
3.524 |
3.377 |
|
|
43 |
[O-][N+](=O)c1ccc2ncccc2c1
|
-1.050 |
-0.908 |
-0.222 |
|
|
45 |
[O-][N+](=O)c1cc2c3ccccc3nc2cc1
|
-1.000 |
0.444 |
-0.424 |
|
|
47 |
[O-][N+](=O)c2c3ccccc3cc1ccccc12
|
0.260 |
1.106 |
1.096 |
|
|
48 |
[O-][N+](=O)c4cc2c(ccc1ccccc12)c3ccccc34
|
2.210 |
2.901 |
2.509 |
|
|
1 |
[O-][N+](=O)c1ccc3ccc4c2c(ccc1c23)c(cc4[N+]([O-])=O)[N+]([O-])=O
|
3.870 |
4.724 |
4.076 |
Test set |
|
2 |
[O-][N+](=O)c1cc2Cc3cc(cc(c3c2cc1)[N+]([O-])=O)[N+]([O-])=O
|
2.270 |
1.753 |
2.333 |
|
|
3 |
[O-][N+](=O)c1cc([N+]([O-])=O)c4ccc3cccc2ccc1c4c23
|
4.630 |
4.790 |
4.135 |
|
|
10 |
[O-][N+](=O)c4ccc2c1ccccc1c3cccc4c23
|
3.310 |
3.231 |
2.668 |
|
|
12 |
[O-][N+](=O)c4ccc1ccc2cccc3ccc4c1c23
|
2.170 |
3.231 |
3.104 |
|
|
14 |
[O-][N+](=O)c1ccc2ccccc2c1
|
0.370 |
-0.018 |
-0.298 |
|
|
16 |
[O-][N+](=O)c1cc2ccc3ccccc3c2cc1
|
1.790 |
1.518 |
1.491 |
|
|
20 |
O=[N+]([O-])c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
|
0.720 |
0.470 |
1.201 |
|
|
22 |
O=[N+]([O-])c1cccc(C)c1[N+]([O-])=O
|
-1.260 |
-0.096 |
-1.161 |
|
|
24 |
Cc1cc(ccc1[N+](=O)[O-])[N+]([O-])=O
|
-0.630 |
-1.311 |
-1.143 |
|
|
26 |
O=[N+]([O-])c1cc(C)ccc1[N+]([O-])=O
|
-1.300 |
-0.096 |
-0.695 |
|
|
28 |
O=[N+]([O-])c1c(c(C)ccc1[N+]([O-])=O)[N+]([O-])=O
|
0.080 |
0.715 |
0.355 |
|
|
30 |
O=[N+]([O-])c1ccc(c(C)c1[N+]([O-])=O)[N+]([O-])=O
|
0.550 |
0.715 |
0.091 |
|
|
32 |
Cc1c(cc(cc1[N+](=O)[O-])[N+]([O-])=O)[N+]([O-])=O
|
0.160 |
-0.503 |
0.447 |
|
|
34 |
[O-][N+](=O)c2ccc1ccccc1c2C
|
0.080 |
0.332 |
0.050 |
|
|
38 |
[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12
|
1.120 |
1.110 |
1.614 |
|
|
40 |
[O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34
|
2.870 |
2.390 |
2.922 |
|
|
42 |
[O-][N+](=O)c1cccc2ncccc12
|
-0.700 |
-1.316 |
-0.736 |
|
|
44 |
[O-][N+](=O)c1ccc2c3ccccc3nc2c1
|
-0.300 |
0.444 |
-0.367 |
|
|
46 |
[O-][N+](=O)c2cccc3nc1ccccc1c23
|
-0.300 |
0.945 |
-0.455 |
|