smiles
stringlengths 3
78
| u0_atom
float64 -2,191.74
-564.21
|
|---|---|
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,262.44 |
[H]C([H])=C1C([H])([H])N2C([H])([H])C1([H])C2([H])[H] | -1,916.81 |
[H]N(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H] | -1,544.03 |
[H]C#CC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,890.91 |
[H]OC([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H] | -1,604.09 |
[H]ON=C1N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,615.57 |
[H]N([H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,531.87 |
[H]N=C([H])N([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,659.62 |
[H]C([H])([H])C1=NN=C(C([H])([H])[H])C1([H])[H] | -1,509.69 |
[H]OC1([H])C([H])=NN([H])C1([H])C([H])([H])[H] | -1,461.29 |
[H]C1C(=O)OC([H])(C=1[H])C([H])([H])[H] | -1,419.65 |
[H]N([H])C1([H])C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,565.74 |
[H]C([H])([H])OC(=O)C1([H])C([H])([H])C1([H])[H] | -1,536.16 |
[H]C#CC([H])([H])N([N][C]([H])[H])C([H])([H])[H] | -1,458.11 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,840.09 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,709.99 |
[H]OC([H])([H])C1([H])C([H])=NOC1([H])[H] | -1,568.62 |
[H]O[N][C]([H])C([H])(O[H])C([H])([H])C([H])([H])[H] | -1,505.83 |
[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,767.64 |
[H]C#CC1([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,909.79 |
[H]N([H])N=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,784.25 |
[H]N(C(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,609.38 |
[H]C#CC([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H] | -1,692.83 |
[H]OC([H])([H])C(=NN([H])[H])C([H])([H])C([H])([H])[H] | -1,583 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,306.46 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,550.87 |
[H]C#CC([H])([H])C(C([H])=O)=C([H])[H] | -1,421.59 |
[H]N1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,481.17 |
[H]C1OC2(OC=1[H])C([H])([H])C2([H])[H] | -1,364.97 |
[H]C([H])=C([H])OC([H])([H])C([H])=C([H])[H] | -1,403.46 |
[H]ON=C1C([H])=C([H])C([H])([H])N1[H] | -1,524.08 |
[H]C#CC([H])(O[H])C(=C([H])[H])C([H])([H])[H] | -1,547.65 |
[H]N([H])C([H])([H])C1(N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,788.61 |
[H]C1=NN(C([H])([H])[H])C2([H])C([H])([H])C12[H] | -1,505.19 |
[H]N1C2([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C12[H] | -1,739.46 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,606.19 |
[H]C#CC#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,588.99 |
[H]C1=NC([H])([H])C([H])([H])N1C([H])=C([H])[H] | -1,531.07 |
[H]OC1C([H])=C([H])OC=1C([H])([H])[H] | -1,405.15 |
[H]N([H])C1([H])C([H])([H])C2([H])N([H])C1([H])C2([H])[H] | -1,641.44 |
[H]C(=C([H])C1([H])C([H])([H])N([H])C1([H])[H])C([H])([H])[H] | -1,614.22 |
[H]C([H])([H])C#CC1([H])OC([H])([H])C1([H])[H] | -1,546.75 |
[H]C1C([H])=C([H])N(C=1[H])C([H])([H])[H] | -1,379.4 |
[H]C#CC([H])=C(C#C[H])C([H])([H])[H] | -1,455.46 |
[H]C(=C(C#N)C([H])([H])C([H])([H])[H])N([H])[H] | -1,542.16 |
[H]C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,049.73 |
[H]C(OC([H])([H])[H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,708.19 |
[H]C(=C(C#CC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,759.05 |
[H]C([H])=C1C([H])([H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,938.48 |
[H]C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,983.72 |
[H]O[N][C]([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,409.78 |
[H]C(=O)C([H])=C([H])OC([H])([H])C([H])([H])[H] | -1,524.16 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,459.29 |
[H]C([H])=C([H])C1(N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,767.04 |
[H]C1OC(=C([H])C([H])([H])C=1[H])C([H])([H])[H] | -1,590.23 |
[H]C(=O)N([H])C([H])([H])C([H])([H])[H] | -1,159.28 |
[H]OC(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,555.53 |
[H]OC1([H])C([H])([H])OC([H])([H])C1([H])N([H])[H] | -1,533 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N([H])[H] | -1,325.85 |
[H]C1([H])C([H])([H])C2([H])C(=O)C1([H])C2([H])[H] | -1,581.02 |
[H]C(=O)C([H])([H])C(=O)C([H])=C([H])[H] | -1,390.9 |
[H]OC1([H])C([H])([H])C([H])=NN([H])C1([H])[H] | -1,284.54 |
[H]C([H])=C(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,909.99 |
[H]C1=NOC([H])([H])OC([H])=C1[H] | -1,230.57 |
[H]C(=O)C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,438.29 |
[H]C(=O)C([H])(C#N)C([H])([H])C([H])([H])[H] | -1,466.92 |
[H]C([H])=C(C#N)C([H])=C([H])C([H])([H])[H] | -1,645.08 |
[H]C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,564.2 |
[H]N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,759.32 |
[H]C([H])=C1C(=O)C([H])=C([H])C1([H])[H] | -1,464.9 |
[H]C(=C([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,920.55 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,847.05 |
[H]N=C1N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,685.95 |
[H]C1OC([H])([H])C(=O)C([H])([H])C=1[H] | -1,397.03 |
[H]C([H])=C([H])C(=O)C(=O)N([H])[H] | -1,416.11 |
[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,540.48 |
[H]C([H])=C1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,910.29 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,509.69 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] | -1,701.38 |
[H]C1OC2([H])C([H])(C=1[H])C2([H])N([H])[H] | -1,442.99 |
[H]OC([H])([H])C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,851.45 |
[H]C([H])([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,984.45 |
[H]OC1([H])C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,718.05 |
[H]C([H])=C1C([H])=C([H])C([H])([H])C1=C([H])[H] | -1,659.96 |
[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,552.41 |
[H]C([H])=C1C([H])=C([H])C([H])=C1C([H])([H])[H] | -2,062.1 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])C#N | -1,453.25 |
[H]N1C(=O)C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,910.33 |
[H]C([H])([H])C#CC([H])([H])C(=O)C([H])([H])[H] | -1,573.22 |
[H][N][C]1SC(=C([H])N1[H])C([H])([H])[H] | -1,249.79 |
[H]C([H])([H])C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H] | -1,781.28 |
[H]C#CC#CC1([H])N([H])C1([H])[H] | -1,775.15 |
[H]C1([H])OC1([H])C1([H])C([H])([H])OC1([H])[H] | -1,488.77 |
[H]N(C(=O)C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,601.52 |
[H]N([H])C1([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])[H] | -1,679.81 |
[H]C#CC(=O)C([H])([H])C#N | -1,298.51 |
[H][N][C]1N(O[H])C([H])([H])C([H])([H])C1([H])[H] | -1,257.1 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H] | -1,704.48 |
[H]C#CC([H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | -1,622.39 |
[H]C([H])([H])C([H])(C#N)C([H])([H])C#N | -1,407.43 |
Subsets and Splits