smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N([H])C([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,778.35 |
[H]C1SC([H])=C2C=1OC2([H])[H] | -1,057.63 |
[H]C(=C([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,605.65 |
[H]N([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,605.15 |
[H]C([H])([H])C1([H])C([H])([H])C2([H])OC1([H])C2([H])[H] | -1,706.79 |
[H]C#CC([H])([H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,617.85 |
[H]C1OC([H])([H])C([H])([H])C=1C([H])([H])[H] | -1,427.68 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,695.85 |
[H]C(=O)N([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,514.91 |
[H]C1=NC([H])([H])C([H])(C([H])=C([H])[H])N1[H] | -1,784.77 |
[H]O[N]C([H])=C([C]([H])C([H])([H])[H])C([H])([H])[H] | -1,569.88 |
[H]C1([H])OC([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,710.18 |
[H]C([H])=C([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,771.35 |
[H]N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,463.49 |
[H]C([H])([H])S(=O)(=O)C([H])([H])C#N | -1,292.35 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,614.03 |
[H]C1([H])C(=O)OC2([H])C([H])([H])C12[H] | -1,406.1 |
[H][N][C]1N([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,536.52 |
[H]ON=C(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,423.24 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])C([H])=C([H])[H] | -1,764.37 |
[H]OC([H])([H])C(C#N)=C([H])[H] | -1,159.98 |
[H]C([H])=C(C([H])=C([H])OC([H])([H])[H])C([H])([H])[H] | -1,707.42 |
[H]OC([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,553.09 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H] | -1,786.07 |
[H]C(OC([H])([H])[H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,845.23 |
[H]C1=NOC([H])(OC1([H])[H])C([H])([H])[H] | -1,371.65 |
[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,911.76 |
[H][C]([H])[N][N][C]([H])C1([H])OC1([H])[H] | -1,287.92 |
[H]C([H])([H])C([H])(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,838.29 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])O[H] | -1,546.8 |
[H]N([H])C([H])([H])C(N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,926.53 |
[H]C1=NC([H])([H])C([H])([H])C2([H])N1C2([H])[H] | -1,518.02 |
[H]O[N][C]([H])C([H])([H])C#CC([H])([H])[H] | -1,410.14 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,991.34 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,636.46 |
[H]C(=O)N([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,600.89 |
[H]O[N]C([H])=C([H])[C](C([H])([H])[H])C([H])([H])[H] | -1,570.47 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])O[H] | -1,346.49 |
[H]OC([H])(C([H])=C([H])[H])C([H])=C([H])[H] | -1,407.59 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,609.73 |
[H]C1C([H])=C(C([H])([H])[H])C([H])(C=1[H])C([H])([H])[H] | -1,661.78 |
[H][C]1[C]2OC([H])([H])[C]2[N]N1[H] | -1,148.05 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C#N | -1,357.28 |
[H]C([H])=C1OC([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,725.09 |
[H]C1C([H])=C([N][O])N([H])C=1[H] | -1,241.63 |
[H]N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,753.95 |
[H]N1C([H])([H])C1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,771.14 |
[H]OC(=O)C([H])([H])C1([H])N([H])C1([H])[H] | -1,076.42 |
[H]C1C([H])=C([H])C([H])([H])C([H])([H])C=1[H] | -1,489.21 |
[H]OC12C([H])([H])OC([H])([H])C1([H])C2([H])[H] | -1,512.61 |
[H]C(=O)OC(=C([H])[H])C([H])=C([H])[H] | -1,388.73 |
[H]C#CC([H])(N([H])[H])C([H])([H])[H] | -1,169.33 |
[H]C([H])=C(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,727.9 |
[H]C1=NOC([H])(C#N)C1([H])[H] | -1,177.56 |
[H]OC([H])([H])C([H])([H])C(C([H])=O)=C([H])[H] | -1,522.87 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,611.96 |
[H]C([H])([H])C1([H])OC([H])(C#N)C1([H])[H] | -1,452.71 |
[H]C([H])=C([H])C([H])(N([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,781.15 |
[H]C(=O)C1([H])C([H])=NN([H])C1([H])[H] | -1,317.32 |
[H]N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,793.03 |
[H]C(=O)C(=C([H])OC([H])([H])[H])C([H])([H])[H] | -1,522.24 |
[H]C([H])=C([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,471.88 |
[H]C1C([H])=C([H])C([H])(C#N)C=1[H] | -1,391.8 |
[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])O[H] | -1,510.6 |
[H][C](C#CC([H])=C([H])[H])[N]N([H])[H] | -1,346.69 |
[H]C#CC([H])([H])C(=NN([H])[H])C([H])([H])[H] | -1,484.65 |
[H][C]1O[N][C]2[C]1C([H])([H])C2([H])[H] | -1,276.23 |
[H]OC1([H])C([H])([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,725.05 |
[H]C([H])([H])C([H])([H])[H] | -712.42 |
[H]C1=C([H])C([H])([H])OC(=O)N1[H] | -1,176.14 |
[H]C1=C(C(=O)N([H])N1[H])C([H])([H])[H] | -1,352.96 |
[H]N([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,416.13 |
[H]C#CC1(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,914.03 |
[H]OC1([H])C([H])(O[H])C1([H])C([H])([H])[H] | -1,342.69 |
[H]N=C1N([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,554.3 |
[H]N([H])C([H])([H])C1([H])OC(=O)C1([H])[H] | -1,415.14 |
[H]N([H])C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,788.8 |
[H]N([H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])C([H])([H])[H] | -1,783.05 |
[H]O[N][C]([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,706.44 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,920.17 |
[H]OC([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,644.44 |
[H]C(=O)C1=NN=C([H])C1([H])[H] | -1,324.15 |
[H]OC1([H])C([H])=NOC1([H])C([H])([H])[H] | -1,377.38 |
[H]OC([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,788.34 |
[H]N=C(C(OC([H])([H])[H])=C([H])[H])N([H])[H] | -1,464.66 |
[H][C]([H])[N]N([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,628.35 |
[H]OC1([H])C([H])([H])C1([H])N([H])[N][C]([H])[H] | -1,571.69 |
[H]N1C(=NC([H])([H])C1([H])[H])OC([H])([H])[H] | -1,474.54 |
[H]C#CC([H])([H])OC([H])=C([H])C([H])([H])[H] | -1,542.13 |
[H]C1=NSC([H])=C1C#N | -1,050.62 |
[H]C([H])=C([H])C1([H])OC([H])([H])C1=O | -1,370.6 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,922.71 |
[H]C(=O)C1([H])N([H])C(=O)C1([H])[H] | -1,445.16 |
[H]C(=O)C1([H])N([H])C1([H])C([H])=C([H])[H] | -1,435.28 |
[H]C(=C([H])C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,625.6 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,490.31 |
[H]OC1([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,437.1 |
[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])([H])N([H])[H] | -1,658.1 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,914.11 |
[H]C#CC(=NO[H])C([H])=C([H])[H] | -1,428.21 |
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