smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C(OC([H])([H])C([H])([H])[H])=C([H])C([H])([H])C([H])([H])[H] | -1,846.81 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,786.04 |
[H]OC1(C#N)C([H])([H])C([H])([H])C1([H])[H] | -1,459.71 |
[H]C#CC(=O)C#N | -861.3 |
[H]C([H])=C([H])C#CC([H])([H])C#N | -1,779.66 |
[H]OC([H])([H])C(=O)C#CC([H])([H])[H] | -1,369.67 |
[H]OC([H])([H])C([H])([H])C([H])([H])[H] | -1,104.57 |
[H]C1([H])N2C([H])([H])C1([H])C1([H])C([H])([H])C21[H] | -1,597.85 |
[H][N][C]1C(=O)C([H])=C([H])N1[H] | -1,224.18 |
[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H] | -1,914.48 |
[H][C]([H])[N][N][C]([H])OC([H])([H])C([H])([H])[H] | -1,447.75 |
[H]C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,715.01 |
[H]N1C2([H])C([H])([H])C(=O)C([H])([H])C12[H] | -1,329.63 |
[H]C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])[H] | -1,540.99 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,774.15 |
[H]C(OC([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,845.15 |
[H]C([H])=C([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,919.22 |
[H]C1=C([H])C([H])([H])C([H])([H])N([H])C1([H])[H] | -1,496.52 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,544.23 |
[H]ON1C([H])=C([H])C(=C1[H])C([H])([H])[H] | -1,444.11 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,046.72 |
[H]C#CC([H])([H])O[N][C]([H])C([H])([H])[H] | -1,395.04 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,906.64 |
[H]C1=NOC([H])([H])C([H])([H])N1C([H])([H])[H] | -1,441.53 |
[H]C(=O)N([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,314.01 |
[H]C1OC([H])(C([H])=C([H])C=1[H])C([H])([H])[H] | -1,585.2 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,554.75 |
[H]N1C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H] | -1,758.41 |
[H]C(C#N)=C([H])C#N | -967.43 |
[H]OC1C(O[H])=C([H])N([H])C=1[H] | -1,179.55 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C#N | -1,360.57 |
[H]C#CC([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,544.2 |
[H][C]([N][N][C]([H])C([H])([H])[H])C([H])=O | -1,317.55 |
[H]C#CC#CC([H])=C([H])[H] | -1,149.24 |
[H]C([H])([H])C([H])([H])C1([H])C(=O)OC1([H])[H] | -1,542.25 |
[H]C(=O)C(=O)N(C([H])([H])[H])C([H])([H])[H] | -1,409.18 |
[H]C#CC([H])(C#N)C([H])([H])O[H] | -1,460.63 |
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,427.56 |
[H]C1OC([H])=C(C=1N([H])[H])N([H])[H] | -1,343.78 |
[H]C([H])=C([H])C([H])(C(=C([H])[H])C([H])([H])[H])N([H])[H] | -1,774.92 |
[H]C([H])=C([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,600.59 |
[H]OC([H])([H])C([H])([C]([H])[N]N([H])[H])C([H])([H])[H] | -1,584.23 |
[H]C(C(=O)N([H])N([H])[H])=C([H])C([H])([H])[H] | -1,472.35 |
[H]OC1C([H])=NOC=1C([H])([H])[H] | -1,260.07 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H] | -1,899.18 |
[H]C1=NOC([H])=C1C([H])=C([H])[H] | -1,312.81 |
[HH].[HH] | -1,438.35 |
[H]N(C(=NC([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,803.75 |
[H]C1=C([H])C2([H])N([H])C([H])(C1([H])[H])C2([H])[H] | -1,638.25 |
[H]C([H])([H])C#CC#CC([H])([H])[H] | -1,312.57 |
[H]OC([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,850.03 |
[H]N([H])C([H])([H])C1([H])OC1([H])C([H])([H])N([H])[H] | -1,584.35 |
[H]OC([H])(C([H])([H])[H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,716.12 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,838.39 |
[H]C1=NN([H])C([H])([H])C([H])([H])C1([H])[H] | -1,363.99 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,916.03 |
[H]C1=NOC([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,569.8 |
[H]C([H])([H])C1([H])C([H])([H])N2C([H])([H])C1([H])C2([H])[H] | -1,609.81 |
[H]N=C([H])N(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,659.99 |
[H]OC1([H])C2([H])OC([H])=C([H])C12[H] | -1,370.32 |
[H]C#CC(=O)OC([H])([H])[H] | -1,076.21 |
[H]C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,676.25 |
[H]C1=C([H])C([H])(N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,798.47 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,775.1 |
[H]C1=C(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,425.41 |
[H]OC(=O)C1([H])N(C([H])([H])[H])C1([H])[H] | -1,406.56 |
[H]N1C([H])([H])C([H])([H])N2C([H])([H])C1([H])C2([H])[H] | -1,639.97 |
[H]OC([H])([H])C(=O)C([H])([H])N([H])C([H])([H])[H] | -1,533.46 |
[H]OC1C([H])=C([H])OC=1N([H])[H] | -1,275.87 |
[H]C([H])([H])N1C([H])([H])C(=O)C1([H])[H] | -1,286.29 |
[H]OC(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,562.46 |
[H]C#CC([H])([H])C1([H])C([H])([H])C1([H])O[H] | -1,542.95 |
[H]C([H])=C([H])C([H])(C(=O)N([H])[H])N([H])[H] | -1,486.41 |
[H]N1C([H])([H])C([H])([H])C2([H])N([H])C([H])([H])C12[H] | -1,603.13 |
[H]C(=O)N([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,607.6 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])=O | -1,517.69 |
[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])C1([H])[H] | -1,646.55 |
[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C)C([H])([H])C([H])([H])[H] | -1,515.56 |
[H]C1=NC([H])([H])C([H])=C([H])N1[H] | -1,242.67 |
[H]OC([H])([H])C([H])=C([H])C#N | -1,162.12 |
[H]C#CC([H])([H])C([H])=C([H])[H] | -1,153.43 |
[H]C([H])([H])C([H])([H])C([C]C)(C([H])([H])[H])C([H])([H])[H] | -1,417.61 |
[H]OC1([H])C2([H])N([H])C([H])([H])C([H])([H])C12[H] | -1,444.57 |
[H]C([H])([H])C([H])([H])C([H])([H])[H] | -1,008.49 |
[H]N1C(=O)N([H])C2([H])C([H])([H])C12[H] | -1,555.4 |
[H]C([H])([H])C(=O)C#CC([H])([H])C([H])([H])[H] | -1,571.23 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,455.34 |
[H]OC1([H])C([H])=NN(C([H])([H])[H])C1([H])[H] | -1,455.5 |
[H]C1([H])OC([H])([H])C([H])(C1=O)C([H])([H])[H] | -1,535.24 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,768.67 |
[H]C([H])=C1C([H])([H])N([H])C([H])([H])C1([H])N([H])[H] | -1,660.25 |
[H]C#CC1([H])C([H])([H])C1([H])C#N | -1,910.78 |
[H][N][C]1OC(=C([H])N1[H])C([H])([H])[H] | -1,352.29 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,861.52 |
[H]C([H])([H])OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,836.81 |
[H]C1=C([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,933.61 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,839.91 |
[H]C#CC#CC([H])([H])C([H])([H])N([H])[H] | -1,459.28 |
[H]OC([H])([H])C1C([H])=NOC=1[H] | -1,278.92 |
[H]C#CC1([H])C([H])([H])C1([H])O[H] | -1,250.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.