smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])C#N | -1,392.7 |
[H]C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,987.81 |
[H]OC1([H])C([H])([H])C([H])(C([H])([H])N([H])[H])C1([H])[H] | -1,717.3 |
[H][C]([N][N][C]([H])C([H])([H])[H])OC([H])([H])[H] | -1,451.26 |
[H]N([H])C(=O)N1C([H])([H])C1([H])C([H])([H])[H] | -1,483.32 |
[H]C([H])([H])C1([H])OC1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,846.43 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,455.16 |
[H]OC([H])([H])C1([H])C([H])(N([H])[H])C1([H])N([H])[H] | -1,590.64 |
[H]C([H])=C1C(=O)N([H])N([H])C1([H])[H] | -1,335.89 |
[H]C1=NN=C([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,633.68 |
[H]C([H])=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,049.24 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,694.05 |
[H]C1=NN([H])C(=O)C1=C([H])[H] | -1,211.56 |
[H]C([H])=C([H])C([H])=C(C([H])=C([H])[H])C([H])([H])[H] | -1,771.02 |
[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,899.34 |
[H]C(=C(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,524.75 |
[H]C([H])([H])OC1([H])C([H])([H])C(=O)C1([H])[H] | -1,515.24 |
[H]C1OC([H])([H])OC=1C([H])([H])C([H])([H])[H] | -1,517.16 |
[H][C]([H])[N]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,762.62 |
[H]C(C(=O)C([H])([H])[H])=C(N([H])[H])C([H])([H])[H] | -1,609.38 |
[H]C1=C(C(=C([H])N1[H])C([H])([H])[H])N([H])[H] | -1,365.11 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,458.12 |
[H]C#CC([H])=C(C#N)C([H])([H])[H] | -1,921.58 |
[H][C]([H])[N]N1C([H])([H])C([H])=C([H])C1([H])[H] | -1,497.39 |
[H]C(=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,909.21 |
[H]C1=NC([H])([H])C([H])([H])N1OC([H])([H])[H] | -1,434.75 |
[H]C1C(=O)OC([H])([H])C=1[H] | -1,120.22 |
[H]N([H])N=C(C#CC([H])([H])[H])C([H])([H])[H] | -1,490.72 |
[H]C1=C([H])C([H])([H])C(=NN([H])[H])C1([H])[H] | -1,516.77 |
[H]C#CC([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,691.77 |
[H]C1=C([H])C2([H])N([H])C2(C([H])([H])[H])C1([H])[H] | -1,647.96 |
[H]C#CC1([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,614.67 |
[H]C#CC([H])([H])OC([H])([H])C([H])([H])O[H] | -1,480.18 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -2,044.91 |
[H]C(=O)C1ON=C([H])C=1[H] | -1,374.66 |
[H]C([H])=C(C#N)C(=O)C([H])([H])[H] | -1,331.28 |
[H][C]([H])[N]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,774.27 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,788.36 |
[H]C1C(=O)C2([H])C([H])([H])C2([H])C=1[H] | -1,456.03 |
[H]C(=O)C1(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,580.87 |
[H]O[N][C]([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,354.39 |
[H]N([H])C([H])([H])C([H])(OC([H])([H])[H])OC([H])([H])[H] | -1,649.18 |
[H]C(=C([H])C([H])([H])C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,908.13 |
[H]C(C(=O)C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H] | -1,727.5 |
[H]OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,389.49 |
[H]ON=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,710.3 |
[H]OC([H])([H])C([H])([H])O[N][C]([H])C([H])([H])[H] | -1,500.52 |
[H]C1=NN([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,766.1 |
[H][C]([N]N1C([H])([H])C1([H])[H])C([H])=O | -1,446.76 |
[H][C]([N]OC([H])([H])[H])C1([H])OC1([H])[H] | -1,341.91 |
[H]C#CC1C([H])=NOC=1[H] | -1,155.4 |
[H][C]([H])[N]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,694.5 |
[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,926.01 |
[H]ON=C(C([H])=C([H])[H])C([H])([H])[H] | -1,264.5 |
[H]C([H])([H])N=C(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,640.83 |
[H]C#CC([H])(OC([H])([H])[H])C([H])([H])[H] | -1,383.97 |
[H]N=C1N([H])OC2([H])C([H])([H])C12[H] | -1,293.85 |
[H]C#CC([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,778.55 |
[H]C1C(=NSC=1C([H])([H])[H])N([H])[H] | -1,375.99 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,916.73 |
[H]OC([H])([H])C([H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,713.29 |
[H]C1=NOC([H])=C1C([H])([H])[H] | -1,160.27 |
[H]N([H])N=C1C([H])([H])OC([H])([H])C1([H])[H] | -1,322.49 |
[H]C(=O)C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,655.43 |
[H]C([H])=C([H])OC([H])([H])OC([H])([H])C([H])([H])[H] | -1,642.18 |
[H]C([H])([H])OC([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,660.53 |
[H]C1=N[N]O[C]1C([H])([H])C([H])([H])[H] | -1,322.92 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C]C | -2,191.69 |
[H]N1C(=O)C([H])(C([H])([H])[H])C([H])([H])N1[H] | -1,481.21 |
[H]C([H])=C([H])OC([H])([H])C#CC([H])([H])[H] | -1,548.19 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C#N | -1,523.05 |
[H]N=C1C([H])=C([H])C([H])([H])ON1[H] | -1,305.16 |
[H][N][C](N1C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,622.36 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,713.09 |
[H]OC1([H])C([H])([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,732.6 |
[H]OC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H] | -1,556.59 |
[H]N1C([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H] | -1,619.37 |
[H]C1=C([H])N(C([H])=C1C([H])([H])[H])N([H])[H] | -1,546.82 |
[H]N([H])C([H])([H])C(=NOC([H])([H])[H])C([H])([H])[H] | -1,570.14 |
[H]ON1C([H])=NC([H])([H])C([H])=C1[H] | -1,293.71 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,494.17 |
[H]N(C(=O)C1([H])OC1([H])[H])C([H])([H])[H] | -1,402.34 |
[H]C(=C([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,921.48 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,466.42 |
[H]C1=NSC(=C1N([H])[H])C([H])([H])[H] | -1,571.36 |
[H][C]([H])[N][N][C]([H])C#CC([H])([H])[H] | -1,346.38 |
[H]OC([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])O[H] | -1,651.84 |
[H]C#CC([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,566.27 |
[H]C1=C([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H] | -1,544.38 |
[H]C1C(=C(C([H])([H])[H])C([H])([H])C=1[H])C([H])([H])[H] | -1,792.2 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H] | -1,803.45 |
[H]C#CC([H])([H])S(=O)(=O)N([H])[H] | -1,679.43 |
[H]N1C([H])([H])C(C([H])([H])[H])(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,756.5 |
[H]C1([H])OC([H])(C1=O)C([H])([H])C([H])([H])[H] | -1,519.97 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,640.73 |
[H]OC([H])([H])C([H])([H])N([H])C([H])=NC([H])([H])[H] | -1,605.63 |
[H]C1SC([H])=C(C=1[H])C([H])([H])N([H])[H] | -1,315.35 |
[H]C([H])=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,906.02 |
[H]OC1([H])C([H])(N([H])[H])C1([H])N([H])C([H])([H])[H] | -1,581.53 |
[H]OC([H])([H])C(C#N)=C([H])N([H])[H] | -1,207.75 |
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