smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N([H])N=C(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,575.19 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,766.6 |
[H]C([H])=C([H])C#CC([H])([H])C([H])([H])N([H])[H] | -1,625.21 |
[H]C([H])([H])OC1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,696.1 |
[H]C(=O)C1([H])N([H])N=C([H])C1([H])[H] | -1,458.51 |
[H][C]1[C]2N(N=C1[H])C([H])([H])C2([H])[H] | -1,378.13 |
[H]C(=O)C(=C([H])C#N)C([H])([H])[H] | -1,332.68 |
[H]O[N][C]([H])C([H])(C([H])=O)C([H])([H])[H] | -1,373.53 |
[H]C1ON=C(C=1C([H])([H])[H])N([H])[H] | -1,336.85 |
[H]C([H])=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,045.86 |
[H][N][C]1OC([H])([H])C([H])=C([H])N1[H] | -1,349.27 |
[H]C([H])=C([H])C([H])=C([H])C#CC([H])([H])[H] | -1,619.03 |
[H]C#CC(=O)C([H])([H])OC([H])([H])[H] | -1,350.94 |
[H]C1=NOC(=O)C([H])=C1[H] | -1,392.24 |
[H]C#CC([H])([H])OC([H])([H])C([H])([H])N([H])[H] | -1,213.76 |
[H]C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,050.7 |
[H]O[N][C]([H])C([H])(O[H])C([H])=C([H])[H] | -1,200.49 |
[H]C1OC(=NN([H])[H])C([H])([H])C=1[H] | -1,318.69 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C#N | -1,654.63 |
[H]C1=NN(C(=O)C1([H])[H])C([H])([H])[H] | -1,349.66 |
[H]C1OC(=O)N([H])C=1C([H])([H])[H] | -1,301.31 |
[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,414.83 |
[H]C([H])=C([H])C([H])([H])N([H])C(=O)N([H])[H] | -1,420.36 |
[H]C(=O)C([H])=C([H])C([H])([H])C#N | -1,162.78 |
[H]C#CC1([H])OC1([H])C([H])=C([H])[H] | -1,393.84 |
[H]O[N][C]([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,576.84 |
[H]OC([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,402.82 |
[H]C1=C([H])C2([H])C([H])([H])N(C1([H])[H])C2([H])[H] | -1,632.12 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,994.55 |
[H]C1=NN(C([H])=C1[H])C([H])([H])[H] | -1,249.22 |
[H]C#CC(=N[H])N(C([H])([H])[H])C([H])([H])[H] | -1,493.1 |
[H]C(=O)C([H])([H])OC([H])([H])C([H])=C([H])[H] | -1,505.31 |
[H]C#CC1=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,628.79 |
[H]OC1([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H] | -1,639.23 |
[H]N1C(=O)C([H])([H])C1([H])C#N | -1,582.8 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,047.11 |
[H]C#CC(=C([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,621.02 |
[H]C#CS(=O)(=O)C([H])([H])C([H])([H])[H] | -1,147.12 |
[H]C#CC(C([H])=O)=C([H])N([H])[H] | -1,305.66 |
[H]C1OC([H])([H])C([H])([H])C([H])([H])C=1[H] | -1,429.71 |
[H]C#CC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,891.76 |
[H]OC([H])([H])C1(N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,712.22 |
[H]C([H])=C([H])C([H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | -1,781.29 |
[H]C1=C([H])C2([H])OC1([H])C([H])([H])C2([H])[H] | -1,583.8 |
[H]C#CC([H])([H])C([H])([H])[C]([H])[N]O[H] | -1,169.72 |
[H]C#CC(=NO[H])C([H])([H])C([H])([H])[H] | -1,407.05 |
[H]N([H])C1([H])C2([H])C([H])([H])OC([H])([H])C12[H] | -1,582.46 |
[H]N([H])C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,711.91 |
[H]OC1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,850.55 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H] | -1,498.71 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -2,045.12 |
[H]C#CC([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,754.97 |
[H]C([H])([H])C([H])([H])OS([O])([O])C([H])([H])[H] | -1,240.58 |
[H]C([H])(C#N)C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,655.06 |
[H]ON=C(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,564.76 |
[H]O[N][C]([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,705.63 |
[H]C1=NSC([H])=C1C([H])([H])N([H])[H] | -1,316.71 |
[H]C#CC([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,449.49 |
[H]C(=O)C1C([H])=C([H])C([H])([H])C=1[H] | -1,461.51 |
[H]N([H])C([H])([H])C([H])(C#CC([H])([H])[H])N([H])[H] | -1,640.5 |
[H]C1SN=C(C#N)C=1[H] | -1,539.53 |
[H]O[N][C]([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,419.69 |
[H]C([H])=C([H])OC(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,704.66 |
[H]C(=O)N(N=C([H])C([H])([H])[H])C([H])([H])[H] | -1,468.85 |
[H]N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,932.28 |
[H]OC([H])([H])C([H])(O[N][C]([H])[H])C([H])([H])[H] | -1,497.07 |
[H][C]([N]C([H])([H])C([H])([H])[H])N([H])C([H])=O | -1,487.75 |
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])OC([H])([H])[H] | -1,652.48 |
[H]C1=NN=C([H])C([H])=C([H])O1 | -1,933.84 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,455.05 |
[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])=C([H])[H] | -1,709.94 |
[H]C#CC1=NON=C1[H] | -1,006.46 |
[H]N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,503.98 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,849.64 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,451.07 |
[H]C1=NN=C(O1)C([H])([H])C([H])([H])[H] | -1,346.72 |
[H]C([H])=C1C([H])([H])OC(=O)C1([H])[H] | -1,411.69 |
[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,789 |
[H]C([H])=C(C#N)C([H])([H])OC([H])([H])[H] | -1,448.7 |
[H]C(=C([H])S(=O)(=O)C([H])([H])[H])C([H])([H])[H] | -1,563.63 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,914.87 |
[H]N([H])C1([H])C(=NOC1([H])[H])C([H])([H])[H] | -1,450.19 |
[H]C#CC([H])([H])[C]([H])[N]N([H])[H] | -1,183.71 |
[H]C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,637.43 |
[H]C([H])=C([H])C([H])([H])C([H])(C#N)C([H])([H])[H] | -1,628.79 |
[H][C]([N]C([H])([H])C([H])([H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,798.5 |
[H]C(=O)C([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,715.94 |
[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,838.66 |
[H]OC([H])([H])C(=C([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,700.58 |
[H]C#CC([H])(C#C[H])N([H])C([H])([H])[H] | -1,448.23 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,641.32 |
[H]OC([H])([H])C([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,847.16 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,917.15 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,566.13 |
[H]C1OC([H])=C([H])C(=O)C=1[H] | -1,275.07 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,857.21 |
[H]OC([H])([H])C1([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,724.47 |
[H]C(=O)C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,653.02 |
[H]N1C(=O)N2C([H])([H])C2([H])C1([H])[H] | -1,276.01 |
[H]C([H])([H])OC([H])([H])OC([H])([H])C([H])([H])[H] | -1,486.3 |
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