smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1C(=O)C([H])=C(C=1[H])C([H])([H])[H] | -1,458.75 |
[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,628.48 |
[H]OC([H])([H])C([H])(C([H])=C([H])[H])C([H])=C([H])[H] | -1,700.43 |
[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,634.05 |
[H]OC1([H])C([H])([H])N(C([H])=O)C1([H])[H] | -1,422.94 |
[H]C([H])=C([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,790.23 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,781.62 |
[H]OC([H])(C#N)C([H])=C([H])C([H])([H])[H] | -1,455.67 |
[H]C([H])=C([H])C1([H])N([H])C(=O)C1([H])[H] | -1,464.48 |
[H]N1C([H])([H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H] | -1,786.19 |
[H]C1C([H])=C([H])N(C=1[H])C([H])([H])C([H])([H])[H] | -1,677.17 |
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])N([H])[H] | -1,504.67 |
[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,983.35 |
[H]OC1([H])C([H])([H])C(=O)C1([H])[H] | -1,229.3 |
[H]C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H] | -1,785.88 |
[H]C1=C([H])C2([H])N([H])C1([H])C2([H])N([H])[H] | -1,481.53 |
[H]N(OC([H])([H])[H])C(=O)C([H])([H])C([H])([H])[H] | -1,515.68 |
[H][N]C1=C([C]([H])C([H])([H])N1[H])C([H])([H])[H] | -1,257.13 |
[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])C([H])=O | -1,555.97 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])O[H] | -1,647.91 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])C#N | -1,662.1 |
[H]C1OC([H])([H])C([H])([H])C([H])=C([H])C=1[H] | -1,584.63 |
[H]OC1([H])C([H])([H])S(=O)(=O)C1([H])[H] | -1,936.61 |
[H]C1SN=C(C=1[H])C([H])([H])[H] | -1,151.19 |
[H]C(=O)C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,465.82 |
[H]N(C([H])([H])[H])C([H])(C#N)C([H])([H])[H] | -1,368.01 |
[H]C#CC([H])(C([H])=O)N([H])C([H])([H])[H] | -1,420.65 |
[H]C([H])=C1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,721.9 |
[H]C([H])=C(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,554.92 |
[H]C([H])=C(C#N)C(=O)N([H])[H] | -1,370.22 |
[H]C1=C([H])C([H])(N([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,430.86 |
[H]C#CC([H])(OC([H])=O)C([H])([H])[H] | -1,373.31 |
[H]C1SN([H])C(=O)C=1C([H])([H])[H] | -1,295.88 |
[H]N1C([H])([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,728.72 |
[H]C#CC(C([H])=O)=C([H])[H] | -1,123.74 |
[H]N1C([H])([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,765.39 |
[H]C1C(OC([H])([H])[H])=C([H])N([H])C=1[H] | -1,471.43 |
[H]C([H])=C([H])C([H])(C([H])=C([H])[H])C([H])([H])N([H])[H] | -1,772.22 |
[H]N([H])C(=O)C#CC#N | -1,562.68 |
[H]C(=O)C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,718.08 |
[H]OC1([H])C([H])([H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,734.67 |
[H]C#CC([H])=C(C([H])([H])[H])C([H])([H])N([H])[H] | -1,623.7 |
[H]C#CC([H])([H])N([H])C([H])([H])[H] | -1,161.87 |
[H]C1C([H])=C(C([H])([H])[H])C([H])([H])C=1C([H])([H])[H] | -1,792.26 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,914.67 |
[H]C1OC(=O)N(C=1[H])C([H])([H])[H] | -1,292.55 |
[H]OC([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,345.95 |
[H]C#CC([H])([H])N(O[H])C([H])=N[H] | -1,239.32 |
[H]OC([H])([H])C([H])(O[H])C1([H])N([H])C1([H])[H] | -1,661.23 |
[H]C(C([H])=C([H])C([H])([H])N([H])[H])=C([H])C([H])([H])[H] | -1,920.38 |
[H]C1=NN([H])C([H])(C([H])=C1[H])C([H])([H])[H] | -1,901.3 |
[H]C1([H])OC([H])([H])C1([H])C#N | -1,152.69 |
[H]C1OC([H])(C([H])([H])C=1[H])C([H])([H])N([H])[H] | -1,593.2 |
[H]C1=C(C(=O)OC1([H])[H])C([H])([H])[H] | -1,422.05 |
[H]C#CC(C#C[H])=NO[H] | -1,268.92 |
[H]C([H])=C(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,757.3 |
[H]C#CC([H])([H])C(=C([H])[H])C([H])=C([H])[H] | -1,605.92 |
[H]C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,539.6 |
[H]OC1([H])C([H])=C([H])C([H])=C1C([H])([H])[H] | -1,585.58 |
[H]C#CC([H])([H])C([H])(C#C[H])O[H] | -1,389.53 |
[H]C([H])([H])C1([H])OC([H])([H])S1(=O)=O | -1,325.75 |
[H]OC([H])([H])C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,710.9 |
[H]C1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H] | -1,096.2 |
[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C12[H] | -1,712.83 |
[H]C(=O)C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,578.77 |
[H]N=C([H])N(O[H])C1([H])C([H])([H])C1([H])[H] | -1,434.21 |
[H]OC([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H] | -1,708.02 |
[H]OC([H])([H])C1([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,331.8 |
[H]OC([H])(C#N)C(=C([H])[H])C([H])([H])[H] | -1,455.07 |
[H]C(=C(C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])[H] | -1,842.27 |
[H]C([H])([H])OC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,783.54 |
[H]C1([H])OC2([H])C([H])([H])OC1([H])C2([H])[H] | -1,525.84 |
[H]C(=O)C([H])([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,450.75 |
[H]C1=C([H])C(N([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,424.93 |
[H]C([H])=C(OC([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,721.01 |
[H]C1=NOC([H])([H])C([H])([H])C([H])([H])O1 | -1,364.28 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])C([H])=C([H])[H] | -1,693.31 |
[H]OC([H])([H])C1=NC([H])([H])C([H])([H])N1[H] | -1,361.94 |
[H]OC([H])([H])C1([H])OC1([H])C([H])=C([H])[H] | -1,494.91 |
[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,480.89 |
[H]OC(=O)C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,564.18 |
[H]C#CC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,749.39 |
[H]OC(=O)C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,563.52 |
[H]N1C(=NC([H])([H])C1([H])[H])C([H])([H])[H] | -1,385.72 |
[H]C1=NC([H])([H])C([H])=C(N1[H])C([H])([H])[H] | -1,219.74 |
[H]C([H])=C([H])OC([H])(OC([H])([H])[H])C([H])([H])[H] | -1,641.99 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,637.27 |
[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,687.56 |
[H]C1=C([H])C([H])([H])S(=O)(=O)N1[H] | -1,009.94 |
[H]C(=C([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H])C([H])([H])[H] | -1,914.32 |
[H]C1=NN([H])C2=C1C([H])([H])C2([H])[H] | -1,376.82 |
[H]OC([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,636.06 |
[H][C]([H])[N][N][C]([H])OC([H])=C([H])[H] | -1,301.04 |
[H]C([H])=C(C(=C([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,624.03 |
[H]C([H])=C(C([H])([H])[H])S(=O)(=O)N([H])[H] | -1,443.74 |
[H]C1=NN=C([H])C([H])(O1)C([H])([H])[H] | -1,317.94 |
[H]C#CC1(O[H])C([H])([H])OC1([H])[H] | -1,339.89 |
[H]C(=O)N(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,590.29 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,051.29 |
[H]C1OC2([H])C([H])(C=1[H])C2([H])C([H])([H])[H] | -1,572.06 |
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