smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])N([H])[H] | -1,565.58 |
[H]N=C([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,510.68 |
[H]C([H])=C([H])C#CC(=O)C([H])([H])[H] | -1,427.72 |
[H]C#CC(=C([H])[H])C([H])([H])OC([H])([H])[H] | -1,540.44 |
[H]C([H])=C([H])OC([H])([H])OC([H])=C([H])[H] | -1,497.87 |
[H]C([H])=C1OC([H])([H])C([H])=C1C([H])([H])[H] | -1,590.76 |
[H]OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,555.96 |
[H]C1=NN2C([H])([H])C([H])([H])C2([H])C1([H])[H] | -1,507.4 |
[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,906.49 |
[H]OC1([H])C([H])([H])C1([H])C([H])=C([H])C([H])([H])[H] | -1,698.66 |
[H]C(=C(C#N)OC([H])([H])[H])C([H])([H])[H] | -1,447.91 |
[H]C([H])=C([H])OC(=NN([H])[H])C([H])([H])[H] | -1,445.52 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,641.27 |
[H]C([H])([H])N1C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,774.48 |
[H]O[N][C]([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,418.77 |
[H]C([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,423.14 |
[H]C1=C([H])C2([H])OC1([H])C2([H])[H] | -1,246.86 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,168.84 |
[H]C([H])=C([H])C1=NN([H])C([H])([H])C1([H])[H] | -1,661.44 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,916.69 |
[H]C([H])([H])N(C([H])([H])C#N)C([H])([H])C([H])([H])[H] | -1,659.76 |
[H]C#CC(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,454.71 |
[H]C#CC([H])(N([H])[H])C([H])(O[H])C([H])([H])[H] | -1,561.99 |
[H]C#CC([H])(O[H])C([H])([H])C([H])=C([H])[H] | -1,546.37 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,615.42 |
[H]N([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,912.05 |
[H]OC([H])([H])C#CC(=O)N([H])[H] | -1,124.33 |
[H]OC12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,719.32 |
[H]OC1=C([H])C([H])=NN1C([H])([H])[H] | -1,347.17 |
[H]N([H])C([H])([H])C#CC([H])([H])N([H])C([H])([H])[H] | -1,628.06 |
[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])[H] | -1,501.14 |
[H]OC([H])([H])C([H])=C([H])C(=C([H])[H])C([H])([H])[H] | -1,712.54 |
[H]C(C#N)=C([H])OC([H])([H])C([H])([H])[H] | -1,459.88 |
[H]OC1([H])C([H])([H])C1([H])N([H])C([H])([H])C([H])([H])[H] | -1,709.38 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])N([H])[H] | -1,482.23 |
[H]C(=O)C(OC([H])([H])C([H])([H])[H])=C([H])[H] | -1,517.49 |
[H][C]([N]C([H])([H])[H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,638.54 |
[H]C#CC([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,760.89 |
[H]C#CC(=C([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,609.65 |
[H]N([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,917.03 |
[H]C([H])=C([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,906.84 |
[H]C#CC([H])([H])C(C#N)=C([H])[H] | -1,346.96 |
[H]C([H])=C([H])C1([H])C([H])=C([H])OC1([H])[H] | -1,575.19 |
[H]C(C(=O)N([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,614.73 |
[H]N([H])C(=O)C#CC([H])([H])C([H])([H])[H] | -1,462.2 |
[H]C#CC1([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,916.77 |
[H]OC1SN=C(C=1[H])C([H])([H])[H] | -1,643.1 |
[H]C1=NN([H])C([H])([H])C1=C([H])[H] | -1,222.72 |
[H]C#CC1([H])N([H])C1([H])C([H])([H])[H] | -1,317.17 |
[H]N([H])C1([H])C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,653.82 |
[H]C1OC([H])([H])C([H])([H])C([H])([H])OC=1[H] | -1,513.69 |
[H]C#CC([H])(N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,613.79 |
[H]C(=O)C#CC([H])([H])[H] | -972.49 |
[H]N1C([H])(C([H])([H])[H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,797.91 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,786.63 |
[H][N][C](N1C([H])([H])C1([H])[H])C([H])([H])O[H] | -1,205.43 |
[H]C([H])=C([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,762.82 |
[H]OC1(C(=O)N([H])C1([H])[H])C([H])([H])[H] | -1,411.95 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])C([H])=O | -1,446.08 |
[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,797.88 |
[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,573.23 |
[H]C(=O)C#CC([H])([H])OC([H])([H])[H] | -1,350.71 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,696.04 |
[H]N([H])C([H])([H])C1([H])OC([H])([H])C1([H])N([H])[H] | -1,582.84 |
[H]ON([H])C(=O)C([H])=C([H])C([H])([H])[H] | -1,386.2 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])[H] | -1,258.46 |
[H]N1C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H] | -1,564.18 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,908.86 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,914.16 |
[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,796.55 |
[H]C([H])([H])C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H] | -1,444.6 |
[H]OC1OC([H])=C([H])C=1N([H])[H] | -1,272.93 |
[H]C12OC([H])(C1=O)C([H])([H])C2([H])[H] | -1,374.64 |
[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])N([H])[H] | -1,646.43 |
[H]OS([O])([O])C([H])=C([H])C([H])([H])[H] | -1,376.59 |
[H]N=C(C([H])=C([H])[H])N(O[H])C([H])([H])[H] | -1,426.76 |
[H]OC([H])([H])C([H])(C(=C([H])[H])C([H])([H])[H])N([H])[H] | -1,724.16 |
[H]C1=NN=C([H])C1([H])C#N | -1,120.81 |
[H]C1=C([H])C([H])([H])C([H])([H])C1=C([H])C([H])([H])[H] | -1,787.94 |
[H]OC1(C([H])([H])[H])C([H])(N([H])[H])C1([H])N([H])[H] | -1,587.24 |
[H]OC1([H])C([H])([H])ON=C([H])C1([H])[H] | -1,360.8 |
[H]C1OC(=O)C([H])=C([H])C=1[H] | -1,282.55 |
[H]C([H])(C#N)C1([H])OC([H])([H])C1([H])[H] | -1,453.65 |
[H]N=C(N([H])[H])C1([H])OC1([H])C([H])([H])[H] | -1,466.69 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,919 |
[H]C1OC([H])([H])C([H])([H])C=1C([H])([H])N([H])[H] | -1,592.41 |
[H]N1C([H])([H])C([H])(N([H])[H])C([H])(C([H])([H])[H])C1([H])[H] | -1,744.84 |
[H]C#CC(=NN([H])[H])C([H])([H])O[H] | -1,277.77 |
[H]C#CC#CC([H])([H])C([H])=O | -1,255.13 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,847.07 |
[H]OC1([H])C([H])([H])C1(O[H])C([H])([H])C([H])([H])[H] | -1,647.08 |
[H][C]([N]OC([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,569.1 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C1=C([H])[H] | -1,514.55 |
[H]OC1([H])C([H])=C([H])C(=O)C1([H])[H] | -1,404.67 |
[H]C([H])=C(C#N)C([H])([H])N([H])C([H])([H])[H] | -1,522.57 |
[H]C(=O)C([H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,574.87 |
[H]OC1([H])C([H])([H])C(=C([H])[H])C([H])([H])C1([H])[H] | -1,725.96 |
[H]C1C([H])=C(N([H])C=1N([H])[H])C([H])([H])[H] | -1,604.06 |
[H]OC([H])(C([H])=C([H])C#N)C([H])([H])[H] | -1,461.35 |
[H]C([H])=C([H])C([H])([H])[H] | -861.73 |
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