smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1C([H])=C([H])C([H])(C=1[H])C([H])([H])N([H])[H] | -1,655.55 |
[H]N1C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,612.25 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])OC([H])([H])[H] | -1,689.49 |
[H]OC1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,697.45 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,864.42 |
[H]N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])N([H])[H] | -1,792.73 |
[H]OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,710.79 |
[H]C([H])=C([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,918.68 |
[H][C]([N]C([H])([H])[H])N([H])C([H])([H])C([H])=C([H])[H] | -1,653.71 |
[H]C1=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H] | -1,610.81 |
[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])N([H])[H] | -1,665.99 |
[H]OC([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,574.49 |
[H]C#CC([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,684.98 |
[H][C]([H])[N]N1C([H])([H])C1([H])C([H])([H])[H] | -1,324.33 |
[H] | -1,327.09 |
[H]OC([H])([H])C([H])(N([H])C([H])=O)C([H])([H])[H] | -1,554.23 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])C([H])=C([H])[H] | -1,767.5 |
[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,755.04 |
[H]OC1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,848.46 |
[H]C(=O)C1([H])N([H])C1([H])C([H])=O | -2,189.38 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H] | -1,905.93 |
[H]C([H])=C([H])C([H])=C([H])OC([H])([H])C([H])([H])[H] | -1,708.45 |
[H]C([H])([H])C(=O)C(=O)C([H])([H])[H] | -1,245.09 |
[H]C1([H])C([H])([H])C1([H])C#CC#N | -1,348.33 |
[H]C1([H])OC(=O)N2C([H])([H])C21[H] | -1,321.05 |
[H]C#CC1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,558.58 |
[H]C1=C([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,499.81 |
[H]OC([H])([H])C(C([H])=O)(C([H])([H])[H])C([H])([H])[H] | -1,664.61 |
[H]C([H])([H])OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,840.83 |
[H][C]([H])[N]N([H])C([H])(C([H])=O)C([H])([H])[H] | -1,444.96 |
[H][C]([N]OC([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,560.03 |
[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,863.32 |
[H]C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H] | -1,267.3 |
[H]C([H])=C([H])OC([H])=C([H])C#N | -1,314.53 |
[H]C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,748.27 |
[H]OC([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | -1,801.36 |
[H]C([H])([H])C(=O)OC1([H])C([H])([H])C1([H])[H] | -1,533.57 |
[H]OC([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,848.59 |
[H]N([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,707.52 |
[H]C#CC([H])(O[H])C(=N[H])N([H])[H] | -1,418.92 |
[H]C1=NN=C(C#N)C1([H])[H] | -1,126.99 |
[H]N1C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,723.48 |
[H]N=C1C(=C([H])[H])C([H])([H])ON1[H] | -1,300.48 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,637.73 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,602.28 |
[H]N1C(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,770.09 |
[H]C#CC1([H])C(=O)N([H])C1([H])[H] | -1,483.67 |
[H]ON1C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,303.56 |
[H]C#CC([H])=C(C([H])([H])[H])C([H])([H])O[H] | -1,554.33 |
[H]C1=NOC([H])([H])OC1=C([H])[H] | -1,231.24 |
[H]C#CC([H])=C([H])C([H])([H])O[H] | -1,253.96 |
[H]N1C([H])([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H] | -1,781.7 |
[H]N=C([H])N([H])C1([H])C([H])([H])C1([H])O[H] | -1,402.25 |
[H]C#CC([H])=C([H])C([H])([H])C#N | -1,187.58 |
[H]C#C[C]([H])[N][N][C]([H])[H] | -1,042.24 |
[H]ON=C(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,572.16 |
[H]C([H])=C([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,623.21 |
[H]C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,750.7 |
[H]N=C([H])N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,657.65 |
[H]C(=O)C([H])([H])C([H])(C#N)C([H])([H])[H] | -1,469.35 |
[H][C]([H])[N]N1C(=O)C([H])([H])C1([H])[H] | -1,317.5 |
[H]C([H])([H])C([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H] | -1,724.64 |
[H]C([H])([H])C([H])([H])C1([H])OC1([H])C#N | -1,449.59 |
[H]C(=C(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,547.56 |
[H]ON=C1C([H])=C([H])OC1([H])[H] | -1,244.44 |
[H]C([H])=C1OC(=C([H])[H])C([H])([H])C1([H])[H] | -1,588 |
[H]C#CC([H])(O[H])C([H])([H])N([H])[H] | -1,267.5 |
[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -2,046.05 |
[H][C](C([H])=C([H])[N]N([H])[H])C([H])([H])[H] | -1,348.49 |
[H]OC([H])([H])C#CC#CC([H])([H])[H] | -1,405.24 |
[H]N([H])C1([H])C([H])([H])N2C([H])([H])C1([H])C2([H])[H] | -1,640.39 |
[H]OC1(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,416.3 |
[H]C([H])=C(OC([H])([H])[H])C([H])=C([H])C([H])([H])[H] | -1,708.57 |
[H]OC([H])([H])C(=O)C([H])=C([H])C([H])([H])[H] | -1,531.79 |
[H]C1OC([H])([H])OC([H])([H])C=1[H] | -1,224.69 |
[H]C1=C([H])C([H])([H])C([H])(C1([H])[H])C([H])([H])N([H])[H] | -1,794.67 |
[H]C1=C([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,786.09 |
[H]OC1C([H])=NSC=1C([H])([H])[H] | -1,787.8 |
[H]C#CC([H])([H])C([H])([H])O[N][C]([H])[H] | -1,392.87 |
[H]OC1([H])C(=O)N([H])C1([H])C([H])([H])[H] | -1,412.54 |
[H]C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,776.51 |
[H]C(=O)N([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,615.46 |
[H]C([H])=C([H])C1([H])C([H])([H])C(=O)C1([H])[H] | -1,576.45 |
[H]OC1([H])C([H])([H])C(=O)N([H])C1([H])[H] | -1,285.68 |
[H]C([H])([H])C1=NN(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,658.68 |
[H]OC1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,544.6 |
[H]C([H])=C1C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,779.67 |
[H]C([H])([H])OC1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,651.31 |
[H]C(=O)C1=NN([H])C([H])([H])C1([H])[H] | -1,461.54 |
[H]C#CC(=O)C(=N[H])N([H])[H] | -1,306.65 |
[H]C1C([H])=C(C([H])([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,788.55 |
[H]C([H])=C([H])C1([H])OC([H])([H])C([H])([H])O1 | -1,513.3 |
[H]C1=NON=C1C([H])=C([H])[H] | -1,166.51 |
[H]OC([H])([H])C([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,859.72 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,753.08 |
[H]C#CC([H])([H])O[H] | -799.52 |
[H]C([H])([H])C#CC([H])([H])OC([H])([H])[H] | -1,389.93 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,753.05 |
[H]C1OC(=C([H])C=1N([H])[H])N([H])[H] | -1,349.49 |
[H]N1C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H] | -1,785.84 |
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