smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])(C([H])=O)C([H])([H])C([H])([H])[H] | -1,369.63 |
[H]C#CC([H])([H])OC([H])([H])C#N | -1,285.86 |
[H]C#CC1([H])OC1([H])[H] | -945.61 |
[H]C([H])=C([H])OC(=O)C([H])([H])N([H])[H] | -1,310.73 |
[H]C1=NSC(=C1[H])C([H])([H])[H] | -1,149.68 |
[H]OC([H])([H])C([H])=C([H])OC([H])([H])[H] | -1,349.47 |
[H]C([H])=C([H])OC([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,702.77 |
[H]C([H])=C([H])S(=O)(=O)C([H])=C([H])[H] | -1,564.18 |
[H]OC([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[H] | -1,549.52 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C#N | -1,302.61 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,174.99 |
[H]C(=O)C([H])(C([H])=O)C([H])([H])[H] | -1,232.07 |
[H]C1=NN=C([H])C2([H])C([H])([H])C12[H] | -1,370.15 |
[H]C(=O)C(=O)C([H])([H])C([H])([H])[H] | -1,236.4 |
[H]N=C([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,805.44 |
[H]C([H])([H])OC1([H])C([H])([H])C1([H])C#N | -1,444.69 |
[H]C([H])(C#N)N1C([H])([H])C1([H])[H] | -1,216.27 |
[H]OC1([H])C2([H])OC1([H])C([H])=C2[H] | -1,345.71 |
[H]C(=O)C(=O)C#CC([H])([H])[H] | -1,233.27 |
[H]OC(=O)C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,545.57 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,357.4 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H] | -1,802.15 |
[H]N1C([H])([H])C1([H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,653.74 |
[H]N1C2([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])[H] | -1,772.93 |
[H]OC(=O)C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,565.9 |
[H]OC1C([H])=C([H])N([H])C=1[H] | -1,185.2 |
[H]C([H])=C1C([H])=C([H])C2([H])C([H])([H])C12[H] | -1,515.59 |
[H]C(=O)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,532.01 |
[H]C(=O)C1=C([H])OC([H])([H])C1([H])[H] | -1,399.24 |
[H]C(=O)C([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,715.74 |
[H]C#CC([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,760.97 |
[H]C([H])=C1C([H])=C([H])C2([H])N([H])C12[H] | -1,657.9 |
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -2,044.98 |
[H]C1=C([H])C2([H])N(C1([H])[H])C2([H])C([H])([H])[H] | -1,640.68 |
[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,923.88 |
[H]N=C(N([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,809.31 |
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,723.63 |
[H]OC([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,402.56 |
[H]C1=C([H])C([H])(N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,420.19 |
[H]C([H])=C1OC([H])([H])C([H])([H])N([H])C1([H])[H] | -1,587.82 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,776.93 |
[H]N([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,712.32 |
[H]OC1ON=C(C=1[H])C([H])([H])[H] | -1,265.8 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,720.47 |
[H][C]([N]N([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,779.04 |
[H]C([H])([H])C1([H])C([H])([H])S(=O)(=O)C1([H])[H] | -1,229.6 |
[H]C1SC([H])=C(C=1[H])C([H])([H])[H] | -1,276.1 |
[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,373.02 |
[H][C]([N]N([H])C([H])([H])[H])OC([H])=C([H])[H] | -1,433.09 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,572.56 |
[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,596.57 |
[H]N=C(N([H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,455.76 |
[H]C1=NN([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,763.68 |
[H]C#CC([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,547.88 |
[H]OC([H])([H])C1C([H])=NN([H])C=1[H] | -1,125.81 |
[H]OC([H])([H])C#CC([H])([H])C([H])([H])N([H])[H] | -1,566.03 |
[H]C([H])=C(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,842.76 |
[H]C#CC([H])(C([H])=C([H])[H])N([H])C([H])([H])[H] | -1,608.42 |
[H]OC1([H])C2([H])C([H])=C([H])C1([H])N2[H] | -1,309.33 |
[H]OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,789.95 |
[H]OC([H])([H])C(=NC([H])([H])[H])N([H])C([H])([H])[H] | -1,600.69 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])N([H])C1([H])[H] | -1,583.17 |
[H][C]1C([H])=N[C]2N1C([H])([H])C2([H])[H] | -1,389.73 |
[H]C#CC1([H])C([H])(N([H])[H])C1([H])N([H])[H] | -1,489.33 |
[H]C#CC([H])(C(=O)N([H])[H])C([H])([H])[H] | -1,457.69 |
[H]C1C([H])=C([H])C([H])(C=1[H])C([H])([H])[H] | -1,489.69 |
[H]OC(=O)C([H])(C([H])=C([H])[H])N([H])[H] | -1,414.1 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,700.91 |
[H]OC1([H])C([H])(N([H])C([H])([H])[H])C1([H])C([H])([H])[H] | -1,710.44 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,993.9 |
[H]C#C[C]([H])C([H])=C([H])[N]O[H] | -1,261.74 |
[H]N([H])C(=O)C([H])([H])C1([H])OC1([H])[H] | -1,320.33 |
[H]N([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,528.71 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])O[H] | -1,356.07 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,313.49 |
[H][C]([N]N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,781.77 |
[H]OC([H])([H])C1ON=C([H])C=1[H] | -1,123.47 |
[H]C([H])=C([H])C1=NOC([H])=C1[H] | -1,314.33 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,871.07 |
[H]C(=O)OC(=C([H])[H])C([H])([H])N([H])[H] | -1,670.67 |
[H][C]([H])[N]N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,562.66 |
[H][C]([N]N([H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,423.22 |
[H]C#CC([H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,615.95 |
[H]N([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,418.68 |
[H][C]([N]N([H])[H])OC([H])=C([H])C([H])([H])[H] | -1,439.4 |
[H]N([H])C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,620.3 |
[H]OC([H])(C(=C([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,720.72 |
[H]C([H])=C([H])OC([H])=C([H])C([H])([H])N([H])[H] | -1,721.15 |
[H]C#CC([H])(C#N)C([H])([H])C([H])([H])[H] | -1,495.81 |
[H]OC1([H])C([H])([H])C1([H])C([H])(N([H])[H])C([H])([H])[H] | -1,718.24 |
[H]C#CC1([H])OC(=O)C1([H])[H] | -1,238.9 |
[H]OC(C([H])=O)(C([H])=C([H])[H])C([H])([H])[H] | -1,520.52 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,606.45 |
[H]C([H])=C([H])S(=O)(=O)C#N | -1,221.07 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,570.8 |
[H]C#CC([H])(C([H])=O)C([H])=C([H])[H] | -1,410.66 |
[H]C#CC([H])([H])O[C]([H])[N]O[H] | -1,223.38 |
[H]C1OC([H])([H])C([H])(C=1[H])N([H])[H] | -1,295.84 |
[H]C#CC1([H])C([H])=NN([H])C1([H])[H] | -1,657.3 |
[H]N1C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,911.75 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.