Table 3.
Summary of the structural composition of fragments from COCONUT, FooDB, CAS, DCM, and 3CLP and overlapping fragments a.
| Structural Feature | COCONUT | FooDB | DCM | CAS | 3CLP | Overlapping Fragments |
|---|---|---|---|---|---|---|
| Carbon atoms | 18.504 | 12.991 | 10.181 | 9.904 | 8.926 | 5.179 |
| Oxygen atoms | 3.524 | 3.173 | 1.748 | 3.678 | 1.556 | 1.107 |
| Nitrogen atoms | 0.795 | 0.394 | 1.475 | 0.883 | 0.713 | 0.107 |
| Heavy atoms | 23.034 | 16.760 | 14.057 | 15.532 | 11.537 | 6.464 |
| Fraction of sp3 carbons | 0.557 | 0.615 | 0.330 | 0.656 | 0.298 | 0.318 |
| Fraction of chiral carbons | 0.189 | 0.199 | 0.054 | 0.240 | 0.071 | 0.062 |
| Rings | 2.999 | 1.739 | 1.686 | 1.496 | 1.398 | 0.571 |
| Aliphatic rings | 2.013 | 1.237 | 0.447 | 0.837 | 0.398 | 0.071 |
| Aromatic rings | 0.986 | 0.503 | 1.239 | 0.660 | 1.000 | 0.500 |
| Heterocycles | 1.087 | 0.577 | 0.899 | 0.787 | 0.574 | 0.179 |
| Aliphatic heterocycles | 0.751 | 0.390 | 0.313 | 0.573 | 0.176 | 0.036 |
| Aromatic heterocycles | 0.986 | 0.503 | 1.239 | 0.660 | 1.000 | 0.500 |
| Spiro atoms | 0.190 | 0.085 | 0.013 | 0.010 | 0.000 | 0.000 |
| Bridgehead atoms | 0.507 | 0.288 | 0.043 | 0.109 | 0.056 | 0.000 |
a Mean of the distribution.