smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N1C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C2([H])[H] | -1,787.24 |
[H]C([H])=C([H])C(=NN([H])C([H])([H])[H])C([H])([H])[H] | -1,640.35 |
[H]C([H])([H])N(C(=O)C#N)C([H])([H])[H] | -1,346.56 |
[H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,050.09 |
[H]OC1C(=C([H])N([H])C=1[H])N([H])[H] | -1,350.16 |
[H]N([H])C([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,472.08 |
[H]C1OC([H])=C(C=1[H])N([H])C([H])([H])[H] | -1,464.54 |
[H]N([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,620.26 |
[H]C(=O)C1([H])ON=C([H])C1([H])[H] | -1,254.89 |
[H]C([H])=C([H])C(=C([H])[H])C1([H])N([H])C1([H])[H] | -1,306.74 |
[H]N([H])C([H])([H])C([H])([H])[H] | -879.38 |
[H]OC([H])([H])C([H])(O[H])C1([H])C([H])([H])C1([H])[H] | -1,648.23 |
[H]C([H])([H])C1=NOC([H])([H])C([H])([H])O1 | -1,376.97 |
[H]OC1C([H])=C([H])N(C=1[H])N([H])[H] | -1,460.97 |
[H]C([H])=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,919.24 |
[H]C1=C(C([H])([H])OC1([H])[H])C([H])([H])N([H])[H] | -1,589.34 |
[H]N1C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,368.25 |
[H]C1=C(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,497.07 |
[H]C#CC1([H])N([H])C(=O)C1([H])[H] | -1,676.92 |
[H]N([H])C([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,767.49 |
[H]C1=NOC([H])([H])C2([H])OC12[H] | -1,217.83 |
[H]N([H])C([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,767.83 |
[H]C1=C([H])C([H])=C([H])C([H])([H])C([H])=C1[H] | -1,780.42 |
[H]OC([H])([H])C([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,853.35 |
[H]N=C([H])N([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,658.75 |
[H]C1=C([H])C([H])(C([H])([H])[H])C2([H])N([H])C12[H] | -1,344.98 |
[H]C#CC1C([H])=C([H])C([H])([H])C=1[H] | -1,490.06 |
[H]ON=C1C([H])([H])C([H])=C([H])C1([H])[H] | -1,458.84 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,782.57 |
[H]C1=NN([H])C([H])([H])C([H])([H])OC1([H])[H] | -1,437.54 |
[H]OC1([H])C2([H])OC1([H])C([H])([H])C2([H])[H] | -1,504.59 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,574.89 |
[H]N1C2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H] | -1,804.68 |
[H]C([H])=C(C(=O)OC([H])([H])[H])C([H])([H])[H] | -1,538.75 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,721.82 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C#N | -1,307.18 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,771.51 |
[H]C1([H])OC2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,732.12 |
[H]C([H])=C1N([H])C(=S)N([H])C1([H])[H] | -1,934.12 |
[H]C([H])([H])C1([H])N2C([H])([H])C([H])(C2([H])[H])C1([H])[H] | -1,769.35 |
[H]N([H])C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,770.09 |
[H]C1=NN=C([H])C1([H])C([H])=C([H])[H] | -1,519.72 |
[H]C1=C([H])C([H])(OC([H])([H])[H])OC1([H])[H] | -1,513.75 |
[H]C1=C(N([H])[H])N([H])C([H])=C1C([H])([H])[H] | -1,502.63 |
[H]N1C([H])([H])C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,610.23 |
[H]O[N][C]([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,425.95 |
[H]N1C([H])(C([H])([H])[H])C1([H])C([H])([H])C#N | -1,912.4 |
[H]OC([H])([H])C(=NN([H])[H])C([H])=C([H])[H] | -1,436.72 |
[H]OC1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,610.75 |
[H]C1ON([H])C(=O)C=1C([H])([H])[H] | -1,261.81 |
[H]C1=NN([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,913.67 |
[H]O[N][C]([H])OC(=C([H])[H])C([H])([H])[H] | -1,361.23 |
[H]ON=C(C([H])([H])[H])C([H])([H])[H] | -1,119.24 |
[H]OC([H])([H])C([H])([H])C#CC#N | -1,602.75 |
[H]N1C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,385.06 |
[H]C#CC1([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,542.17 |
[H]C#CC([H])(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,755.5 |
[H]N([H])C12C([H])([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H] | -1,781.04 |
[H]C([H])=C1C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,796.26 |
[H]O[N][C]([H])OC([H])([H])C([H])=C([H])[H] | -1,380.61 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,711.82 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,319.45 |
[H]C([H])([H])C12C([H])([H])OC([H])([H])C1([H])C2([H])[H] | -1,713.33 |
[H]C([H])([H])C1([H])OC([H])([H])C1([H])C#N | -1,453.68 |
[H]C(=C([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,658.24 |
[H]C1C(=O)C(=O)C([H])([H])C=1[H] | -1,271.54 |
[H]N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,061.07 |
[H]C#CC([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,459.54 |
[H][C]1O[N][C]2[C]1OC2([H])[H] | -1,050.61 |
[H]C#CC([H])(C#N)C#N | -1,089.61 |
[H]OC1([H])C([H])([H])OC1([H])C([H])=C([H])[H] | -1,499.71 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,865.6 |
[H]N([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,915.66 |
[H]C(=O)C(=NOC([H])([H])[H])C([H])([H])[H] | -1,371.98 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,917.82 |
[H]C#CC(C([H])=O)=C([H])C([H])([H])[H] | -1,421.47 |
[H]N1C([H])([H])C([H])([H])N([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,670.44 |
[H]C1OC([H])([H])C2([H])N([H])C2([H])C=1[H] | -1,444.86 |
[H]C1([H])OC([H])([H])C2([H])C([H])([H])OC12[H] | -1,470.39 |
[H][C]([H])C(C)(C)C([H])(C([H])([H])[H])C([H])([H])[H] | -2,189.55 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,805.58 |
[H]O[N][C]([H])C1([H])OC([H])([H])C1([H])[H] | -1,352.2 |
[H]C([H])([H])C1([H])C([H])([H])OC1([H])C#N | -1,449.37 |
[H]N1C(=O)N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,506.22 |
[H]C([H])=C([H])C(C#N)=C([H])[H] | -1,220.44 |
[H]N1C([H])([H])C(C#N)(C([H])([H])[H])C1([H])[H] | -1,517.83 |
[H]C([H])=C([H])C(=O)C1([H])OC1([H])[H] | -1,367.67 |
[H]C1([H])OC(=O)C([H])([H])C1([H])[H] | -1,259.83 |
[H]C([H])=C1OC([H])(OC1([H])[H])C([H])([H])[H] | -1,524.13 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,911.07 |
[H]C(=O)C#CC([H])([H])C([H])=O | -1,229.43 |
[H]C1C(=O)ON(C=1[H])C([H])([H])[H] | -1,257.89 |
[H]C1OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C=1[H] | -1,724.97 |
[H]C([H])=C([H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,477.67 |
[H]C#CC([H])(OC([H])([H])[H])C([H])=O | -1,345.16 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,861.66 |
[H]N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,558.05 |
[H]C#CC(=NN([H])[H])C([H])([H])[H] | -1,187.63 |
[H]C([H])=C([H])C([H])([H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,789.61 |
[H]C(=O)N([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,298.52 |
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