smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,862.4 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,628.19 |
[H]C(=O)C([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,566.33 |
[H]C([H])(C#N)C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,655.49 |
[H]C(=O)C(=C([H])N([H])[H])C([H])([H])[H] | -1,307.99 |
[H]C(=O)OC([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,547.29 |
[H]C([H])([H])N1C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,555.1 |
[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -2,050.89 |
[H]C#CC(C#C[H])=C([H])[H] | -1,151.7 |
[H]C#CC([H])(C#N)C#C[H] | -1,501.2 |
[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])N([H])[H] | -1,597.99 |
[H]N1C([H])([H])C2(N([H])[H])C([H])([H])C1([H])C2([H])[H] | -1,646.06 |
[H]C1OC([H])([H])C([H])(C=1C([H])([H])[H])N([H])[H] | -1,596.37 |
[H]C1=NOC([H])([H])C(=O)C1([H])[H] | -1,458.34 |
[H]N([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[H] | -1,570.55 |
[H]C#CC(=C([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,622.77 |
[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,414.07 |
[H]N1C([H])([H])C2([H])N([H])C([H])(C1([H])[H])C2([H])[H] | -1,645.68 |
[H]OC(C([H])=O)(C([H])([H])[H])C([H])([H])[H] | -1,368.87 |
[H]C([H])([H])OC(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,588.48 |
[H]C(=O)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,715.78 |
[H]C(=O)C1SN=C([H])C=1[H] | -1,115.58 |
[H]C#CC([H])=C([H])C([H])([H])C([H])([H])[H] | -1,455.97 |
[H]C([H])([H])C1([H])N2C([H])([H])C([H])([H])C([H])([H])C21[H] | -1,780.81 |
[H]C([H])([H])N1C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,609.75 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])OC([H])([H])[H] | -1,635.48 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,423.25 |
[H]C([H])=C([H])C1([H])OC1([H])C([H])([H])N([H])[H] | -1,566.35 |
[H]ON1C(=O)C([H])=C([H])C1([H])[H] | -1,768.92 |
[H]N1C([H])([H])C([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] | -1,764.28 |
[H]C([H])=C1OC([H])([H])C([H])([H])C([H])=C1[H] | -1,587.05 |
[H]OC1SN=C([H])C=1C([H])([H])[H] | -1,917.82 |
[H]N1C2([H])C(=O)OC([H])([H])C12[H] | -1,456.42 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,646.75 |
[H]OC([H])([H])C([H])(C([H])=O)C([H])=C([H])[H] | -1,514.31 |
[H]C([H])([H])C1([H])C([H])(C#N)C1([H])C([H])([H])[H] | -1,657.51 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,552.82 |
[H]C#CC(=O)C([H])=C([H])C([H])([H])[H] | -1,424.25 |
[H]C#CC(=C([H])[H])C1([H])N([H])C1([H])[H] | -1,611.5 |
[H]N([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H] | -1,553.3 |
[H]C1OC([H])=C(C=1[H])C([H])([H])C([H])([H])[H] | -1,600.05 |
[H]C([H])=C1OC([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,724.71 |
[H]C#CC([H])=C([H])C1([H])OC1([H])[H] | -1,396.32 |
[H]C([H])=C([H])C([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,708.55 |
[H]N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,620.54 |
[H][C]([N]C([H])([H])C([H])([H])[H])N([H])OC([H])([H])[H] | -1,561.11 |
[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,990.38 |
[H]N([H])C([H])([H])C([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,919.15 |
[H]OC([H])(C([H])([H])N([H])[H])C1([H])OC1([H])[H] | -1,565.9 |
[H]N(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,057.81 |
[H]C([H])=C1C([H])=C([H])C([H])([H])N([H])C1([H])[H] | -1,792.47 |
[H]C1([H])OC1([H])C#CC#N | -1,138.18 |
[H]C(=O)C1([H])C(=O)N([H])C1([H])[H] | -1,475.58 |
[H]OC12C([H])=C([H])C([H])(C1([H])[H])C2([H])[H] | -1,557.23 |
[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])C([H])([H])[H] | -1,660.29 |
[H]OC1([H])C([H])([H])OC([H])=C([H])C1([H])[H] | -1,527.09 |
[H]C#CC([H])([H])C([H])=C([H])C([H])([H])O[H] | -1,547.18 |
[H]N([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,623.38 |
[H][C]([H])C([H])=C([H])[N][N][C]([H])C([H])([H])[H] | -1,508.75 |
[H]C(=O)C1([H])C([H])([H])OC1([H])[H] | -1,211.2 |
[H]C([H])=C(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,791.17 |
[H]N1C([H])([H])C([H])(N([H])C([H])([H])C([H])([H])[H])C1([H])[H] | -1,768.66 |
[H]OC1OC([H])=C(C=1[H])C([H])([H])[H] | -1,407.25 |
[H]C(=O)C([H])([H])C([H])=C([H])OC([H])([H])[H] | -1,514.01 |
[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,501.58 |
[H]C1C(OC([H])([H])C=1[H])=C([H])C([H])([H])[H] | -1,586.37 |
[H]C1OC(=C([H])C=1[H])N([H])C([H])([H])[H] | -1,469.22 |
[H]N(C(=O)C1([H])N([H])C1([H])[H])C([H])([H])[H] | -1,476.65 |
[H]N([H])S(=O)(=O)C1([H])C([H])([H])C1([H])[H] | -1,219.46 |
[H]N1C([H])([H])C([H])([H])C1([H])[H] | -1,018.41 |
[H]C([H])([H])N1C([H])([H])S(=O)(=O)C1([H])[H] | -1,437.1 |
[H]C1=C([H])C([H])([H])OC1([H])[H] | -1,125.26 |
[H]C(=O)C([H])=C([H])C(=C([H])[H])C([H])([H])[H] | -1,586.18 |
[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,848.38 |
[H]C([H])=C(C#N)OC([H])([H])[H] | -1,153.89 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C#N | -1,302.22 |
[H]C([H])=C(C(=O)N([H])N([H])[H])C([H])([H])[H] | -1,469.98 |
[H]C1C([H])=C(OC([H])([H])[H])C([H])([H])C=1[H] | -1,580.85 |
[H]C1=NN([H])C2([H])C([H])([H])C12[H] | -1,213.24 |
[H]C(=O)C([H])([H])OC([H])=C([H])[H] | -1,214.72 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])O1 | -1,365.5 |
[H]N([H])C(=O)C1([H])C([H])([H])N([H])C1([H])[H] | -1,612.68 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])N([H])[H] | -1,423.83 |
[H]N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,468 |
[H]C1=NN([H])C([H])([H])C([H])=C([H])O1 | -1,312.66 |
[H]OC1([H])C([H])([H])N([H])C([H])([H])C1([H])N([H])[H] | -1,604.79 |
[H]C1OC(=C([H])C=1C([H])([H])[H])N([H])[H] | -1,479.26 |
[H]N([H])C([H])([H])C1([H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,520.73 |
[H]OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,412.01 |
[H]N1C([H])([H])C1([H])C([H])([H])[H] | -1,025.03 |
[H]C#CC1([H])C([H])([H])N([H])C1([H])[H] | -1,311.9 |
[H]OC1SC([H])=C([H])C=1[H] | -1,074.92 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])=C([H])[H] | -1,599.99 |
[H]C#CC([H])=C([H])C([H])(O[H])C([H])([H])[H] | -1,553.05 |
[H]C([H])=C1C(=C([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,522.05 |
[H]C1=NOC([H])([H])C([H])=C1[H] | -1,131.83 |
[H][C]([N]C([H])([H])[H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,793.06 |
[H]C([H])([H])C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,726.03 |
[H]OC1([H])C([H])([H])N([H])C1([H])C([H])([H])N([H])[H] | -1,586.91 |
[H]N=C(C([H])=C([H])[H])N([H])C([H])([H])C([H])([H])[H] | -1,663.75 |
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