smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N1C([H])([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])[H] | -1,796.21 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,848.09 |
[H][C]([H])C([H])=C([H])[N]OC([H])([H])C([H])([H])[H] | -1,558.56 |
[H]OC1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,712.62 |
[H]C([H])([H])C1([H])OC(=O)C1([H])[H] | -1,249.56 |
[H]C([H])=C([H])C(=O)N([H])N([H])C([H])([H])[H] | -1,461.5 |
[H]N=C([H])N([H])C(=O)C([H])([H])C([H])([H])[H] | -1,495.08 |
[H]C(=O)C(C([H])=C([H])[H])=C([H])C([H])([H])[H] | -1,578.07 |
[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,911.41 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,300.09 |
[H]N=C([H])N([H])OC([H])([H])C([H])=C([H])[H] | -1,423.32 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,607.62 |
[H]C(=O)C([H])(C#N)N([H])C([H])([H])[H] | -1,326.99 |
[H]OC1([H])C([H])(O[H])C1([H])C([H])=C([H])[H] | -1,497.78 |
[H]C#CC([H])([H])OC([H])([H])[H] | -1,086.74 |
[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])C([H])([H])[H] | -1,649.87 |
[H]C#CC1([H])OC([H])([H])C1([H])N([H])[H] | -1,409.92 |
[H]C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,753.9 |
[H]N=C(N(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,565.82 |
[H]C#CC([H])([H])OC([H])([H])C#C[H] | -1,376.91 |
[H]N([H])C(=O)C([H])([H])OC([H])([H])C([H])([H])[H] | -1,554.79 |
[H]C([H])=C([H])C#CC([H])=C([H])C([H])([H])[H] | -1,614.03 |
[H]C#CS(=O)(=O)C#C[H] | -1,069.38 |
[H]N(C(C#N)=NC([H])([H])[H])C([H])([H])[H] | -1,398.8 |
[H]C([H])([H])C([H])([H])C(=O)C#N | -1,170.86 |
[H]C([H])=C([H])C([H])([H])C#CC([H])([H])N([H])[H] | -1,619.53 |
[H]C1=NC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])[H] | -1,672.03 |
[H]C(=O)C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,576.49 |
[H]C1([H])OC([H])([H])C2([H])N(C1([H])[H])C2([H])[H] | -1,572.21 |
[H]C(C(=O)C#N)=C([H])N([H])[H] | -1,739.3 |
[H]C([H])=C1C([H])([H])OC([H])([H])OC1([H])[H] | -1,516.27 |
[H][N][C]1OC2([H])C([H])([H])C2([H])N1[H] | -1,334.65 |
[H]C1([H])C(=O)C(=O)C([H])([H])C1([H])[H] | -1,409.62 |
[H]C1C(C#N)=C([H])C([H])([H])C=1[H] | -1,398.58 |
[H][N][C]([H])N1OC([H])([H])C([H])([H])C1([H])[H] | -1,297.64 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])OC([H])([H])[H] | -1,709.28 |
[H]OC([H])(C#CC([H])=O)C([H])([H])[H] | -1,362.8 |
[H]N1C2([H])C1([H])C1([H])C([H])([H])C2([H])C1([H])[H] | -1,607.77 |
[H]OC([H])(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,556.24 |
[H]OC([H])([H])C([H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,700.36 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,549.15 |
[H]ON=C(C([H])=C([H])N([H])[H])C([H])([H])[H] | -1,441.86 |
[H]C#CC([H])([H])C#N | -903.23 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,847.41 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,471.27 |
[H]C([H])([H])C1([H])OC2([H])C([H])([H])C1([H])C2([H])[H] | -1,702.71 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])O[H] | -1,650.61 |
[H]OC([H])([H])C([H])(C([H])=C([H])C([H])([H])[H])N([H])[H] | -1,725 |
[H][N][C]1N([H])C([H])([H])C([H])([H])OC1([H])[H] | -1,470.47 |
[H]C1=C(N([H])C(=O)N1[H])C([H])([H])[H] | -1,383.16 |
[H]C1([H])OC(C1=O)(C([H])([H])[H])C([H])([H])[H] | -1,524.29 |
[H]C1=C([H])C([H])(C(=O)N1[H])C([H])([H])[H] | -1,490.51 |
[H][C]([N]N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,767.82 |
[H]N1C2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C12[H] | -1,784.49 |
[H]C(=O)C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,715.58 |
[H]C(=O)N([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,606.2 |
[H]C(C#N)=C(N([H])[H])C([H])([H])[H] | -1,252.07 |
[H]C(=O)C#CC([H])=C([H])[H] | -1,124.79 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,751.2 |
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,754.43 |
[H]OC1(C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1([H])[H] | -1,717.17 |
[H]C1([H])OC2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H] | -1,682.88 |
[H]C#CC(=O)C1([H])OC1([H])[H] | -1,205.42 |
[H]C1=NN2C([H])([H])C2([H])C([H])=C1[H] | -1,358.25 |
[H]C([H])=C([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,839.56 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,778.08 |
[H]C([H])=C([H])C(=O)C([H])([H])[H] | -1,132.96 |
[H]N1C(=S)N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,275.55 |
[H]C#CC([H])([H])C([H])(O[H])C([H])([H])O[H] | -1,495.74 |
[H]OC([H])([H])C1(O[H])C([H])([H])C1([H])C([H])([H])[H] | -1,647.58 |
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,437.89 |
[H]OC([H])([H])C1(N([H])C1([H])[H])C([H])([H])N([H])[H] | -1,586.69 |
[H]C(=O)C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,582.48 |
[H]C([H])=C([H])C(=O)N([H])C([H])([H])[H] | -1,314.44 |
[H]C#CC([H])(C([H])=C([H])C([H])([H])[H])N([H])[H] | -1,617.78 |
[H]C1=NOC2([H])C([H])([H])C2([H])N1[H] | -1,244.35 |
[H]C1C(=O)N(C([H])([H])[H])C([H])([H])C=1[H] | -1,487.22 |
[H]C#CC([H])([H])OC(=O)C([H])([H])[H] | -1,377.86 |
[H]OC([H])([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,718.57 |
[H]C([H])([H])C#CC([H])(C#N)C([H])([H])[H] | -1,789.07 |
[H]N=C1N([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,180.68 |
[H]O[N][C]([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,563.58 |
[H]N=C(N([H])C([H])([H])[H])C([H])(O[H])C([H])([H])[H] | -1,609.24 |
[H]C(=O)N([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,625.46 |
[H]C([H])([H])N1C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,609.6 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,844.62 |
[H]C([H])=C([H])N(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,608.86 |
[H]C([H])([H])C1OC([H])([H])C([H])([H])C=1C([H])([H])[H] | -1,727.42 |
[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,550.73 |
[H]OC1=C([H])C([H])=C(O[H])N1[H] | -1,215.35 |
[H]C(=O)C([H])([H])OC([H])=C([H])C([H])([H])[H] | -1,512.46 |
[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,567.07 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,726.38 |
[H]OC([H])(C([H])=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,851.85 |
[H]C#CC1([H])C([H])(O[H])C1([H])O[H] | -1,344.79 |
[H]OC([H])([H])C1([H])C(=O)N([H])C1([H])[H] | -1,342.1 |
[H]C#CC([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,745.35 |
[H][C]([H])[N]N(C([H])([H])[H])C([H])([H])C([H])=O | -1,430.7 |
[H]OC([H])([H])C1SC([H])=C([H])C=1[H] | -1,369.73 |
[H]C([H])=C([H])C1=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,786.94 |
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