From: Development of an open-source software for isomer enumeration
Molecule | \(n_\text {consti}\) | \(t_\text {surge}\) [s] | \(t_\text {enu}\) [s] | \(t_\text {MAYGEN}\) [s] | |||
---|---|---|---|---|---|---|---|
No output | SMILES | No output | SMILES | No output | SMILES | ||
\(\hbox {C}_{8}\hbox {H}_{16}\) | 139 | < 0.01 | < 0.01 | < 0.01 | 0.01 | 0.31 | 0.69 |
\(\hbox {C}_{9}\hbox {H}_{18}\) | 338 | < 0.01 | < 0.01 | < 0.01 | 0.02 | 0.80 | 1.33 |
\(\hbox {C}_{10}\hbox {H}_{20}\) | 852 | < 0.01 | < 0.01 | < 0.01 | 0.02 | 1.18 | 2.41 |
\(\hbox {C}_{8}\hbox {H}_{16}\hbox {O}_{1}\) | 1684 | < 0.01 | < 0.01 | 0.01 | 0.03 | 1.02 | 2.95 |
\(\hbox {C}_{9}\hbox {H}_{16}\) | 1902 | < 0.01 | < 0.01 | < 0.01 | 0.03 | 1.06 | 2.77 |
\(\hbox {C}_{8}\hbox {H}_{17}\hbox {N}_{1}\) | 2258 | < 0.01 | < 0.01 | 0.01 | 0.04 | 1.10 | 3.57 |
\(\hbox {C}_{9}\hbox {H}_{18}\hbox {O}_{1}\) | 4745 | < 0.01 | < 0.01 | 0.03 | 0.06 | 1.89 | 4.46 |
\(\hbox {C}_{10}\hbox {H}_{18}\) | 5568 | <0.01 | < 0.01 | 0.03 | 0.07 | 1.90 | 4.37 |
\(\hbox {C}_{9}\hbox {H}_{19}\hbox {N}_{1}\) | 6355 | < 0.01 | < 0.01 | 0.03 | 0.08 | 1.99 | 5.94 |
\(\hbox {C}_{8}\hbox {H}_{16}\hbox {O}_{2}\) | 13190 | < 0.01 | < 0.01 | 0.08 | 0.19 | 2.55 | 5.10 |
\(\hbox {C}_{10}\hbox {H}_{20}\hbox {O}_{1}\) | 13372 | < 0.01 | < 0.01 | 0.08 | 0.17 | 3.55 | 6.40 |
\(\hbox {C}_{10}\hbox {H}_{21}\hbox {N}_{1}\) | 17884 | <0.01 | 0.01 | 0.11 | 0.21 | 4.28 | 7.46 |
\(\hbox {C}_{10}\hbox {H}_{16}\) | 24938 | 0.02 | 0.02 | 0.09 | 0.25 | 2.74 | 6.59 |
\(\hbox {C}_{9}\hbox {H}_{16}\hbox {O}_{1}\) | 29172 | 0.01 | 0.01 | 0.11 | 0.27 | 2.81 | 6.24 |
\(\hbox {C}_{8}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{1}\) | 34156 | <0.01 | 0.01 | 0.20 | 0.39 | 3.04 | 7.40 |
\(\hbox {C}_{9}\hbox {H}_{18}\hbox {O}_{2}\) | 41039 | <0.01 | 0.01 | 0.22 | 0.43 | 4.86 | 8.90 |
\(\hbox {C}_{9}\hbox {H}_{17}\hbox {N}_{1}\) | 41989 | 0.01 | 0.02 | 0.16 | 0.39 | 3.67 | 8.70 |
\(\hbox {C}_{10}\hbox {H}_{18}\hbox {O}_{1}\) | 95312 | 0.03 | 0.04 | 0.40 | 0.95 | 4.79 | 11.69 |
\(\hbox {C}_{9}\hbox {H}_{19}\hbox {N}_{1}\hbox {O}_{1}\) | 106849 | 0.01 | 0.02 | 0.53 | 1.07 | 6.57 | 13.00 |
\(\hbox {C}_{10}\hbox {H}_{20}\hbox {O}_{2}\) | 126750 | 0.02 | 0.04 | 0.78 | 1.50 | 8.79 | 17.31 |
\(\hbox {C}_{10}\hbox {H}_{19}\hbox {N}_{1}\) | 136086 | 0.03 | 0.05 | 0.56 | 1.36 | 7.41 | 14.16 |
\(\hbox {C}_{9}\hbox {H}_{16}\hbox {O}_{2}\) | 265782 | 0.05 | 0.09 | 0.98 | 2.44 | 7.54 | 20.32 |
\(\hbox {C}_{8}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{2}\) | 301851 | 0.03 | 0.07 | 1.35 | 2.83 | 10.66 | 24.76 |
\(\hbox {C}_{10}\hbox {H}_{21}\hbox {N}_{1}\hbox {O}_{1}\) | 330823 | 0.03 | 0.07 | 1.96 | 3.79 | 19.10 | 38.29 |
\(\hbox {C}_{10}\hbox {H}_{16}\hbox {O}_{1}\) | 452458 | 0.08 | 0.15 | 1.49 | 4.14 | 10.23 | 27.87 |
\(\hbox {C}_{10}\hbox {H}_{17}\hbox {N}_{1}\) | 693577 | 0.09 | 0.20 | 2.22 | 6.27 | 13.64 | 38.70 |
\(\hbox {C}_{9}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{1}\) | 749685 | 0.07 | 0.18 | 2.64 | 6.75 | 16.56 | 42.38 |
\(\hbox {C}_{10}\hbox {H}_{18}\hbox {O}_{2}\) | 949780 | 0.12 | 0.25 | 3.96 | 9.66 | 24.65 | 61.51 |
\(\hbox {C}_{9}\hbox {H}_{19}\hbox {N}_{1}\hbox {O}_{2}\) | 1034078 | 0.07 | 0.19 | 5.32 | 10.80 | 39.16 | 86.92 |
\(\hbox {C}_{10}\hbox {H}_{19}\hbox {N}_{1}\hbox {O}_{1}\) | 2665421 | 0.19 | 0.52 | 10.72 | 26.44 | 64.31 | 167.69 |
\(\hbox {C}_{10}\hbox {H}_{21}\hbox {N}_{1}\hbox {O}_{2}\) | 3479760 | 0.23 | 0.66 | 21.09 | 41.56 | 169.72 | 354.46 |
\(\hbox {C}_{10}\hbox {H}_{16}\hbox {O}_{2}\) | 4676149 | 0.45 | 1.08 | 15.51 | 43.71 | 68.55 | 216.48 |
\(\hbox {C}_{9}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{2}\) | 7558025 | 0.45 | 1.28 | 27.60 | 70.72 | 138.02 | 389.79 |
\(\hbox {C}_{10}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{1}\) | 14167376 | 0.79 | 2.56 | 45.44 | 132.80 | 213.13 | 659.56 |
\(\hbox {C}_{10}\hbox {H}_{19}\hbox {N}_{1}\hbox {O}_{2}\) | 29182992 | 1.49 | 5.12 | 121.01 | 301.69 | 672.95 | 1788.84 |
\(\hbox {C}_{10}\hbox {H}_{17}\hbox {N}_{1}\hbox {O}_{2}\) | 159815906 | 7.00 | 27.23 | 536.38 | 1561.10 | 2346.42 | 7434.74 |