smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,850.18 |
[H]OC1=C([H])C([H])=C([H])N1[H] | -1,188.12 |
[H]C1=NOC([H])([H])C1([H])OC([H])([H])[H] | -1,361.75 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,652.61 |
[H]C(=O)C#CC([H])([H])C([H])([H])[H] | -1,268.01 |
[H]N=C(C([H])=O)N(C([H])([H])[H])C([H])([H])[H] | -1,462.09 |
[H]O[N][C]([H])C([H])(C#N)C([H])([H])[H] | -1,311.11 |
[H]C([H])=C([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,605.94 |
[H]C#CC(=C([H])[H])C([H])([H])C([H])=O | -1,418.1 |
[H]C([H])([H])C1(C#N)OC([H])([H])C1([H])[H] | -1,452.25 |
[H]N([H])C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,472.85 |
[H][N][C]([H])N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,234.56 |
[H]C([H])([H])C([H])([H])C([H])([H])C#CC#N | -1,494.33 |
[H]OC1SC(=C([H])C=1[H])C([H])([H])[H] | -1,446.59 |
[H]C1=NC([H])([H])C(=C([H])C([H])([H])[H])N1[H] | -1,560.97 |
[H]C#CC(=C([H])C#N)N([H])[H] | -1,243.84 |
[H]OC([H])([H])C1(OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,648.73 |
[H]OC(=O)C1([H])C([H])([H])C1([H])N([H])[H] | -1,412.24 |
[H]OC1(C([H])([H])N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,711.42 |
[H]C1=C([H])C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,531.32 |
[H]C(=O)C(OC([H])=C([H])[H])=C([H])[H] | -1,371.66 |
[H]C#CC([H])([H])N(C([H])=O)N([H])[H] | -1,279.05 |
[H]N1C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,764.72 |
[H]C#CC#CC([H])([H])C([H])=C([H])[H] | -1,442.24 |
[H]C([H])=C([H])C1([H])OC([H])=C([H])C1([H])[H] | -1,576.38 |
[H]C([H])=C(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -2,047.58 |
[H]C1=NOC2([H])C([H])([H])C2([H])C1([H])[H] | -1,376.16 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,859.97 |
[H]C#CC([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,756.73 |
[H]C([H])=C([H])C1([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,789.99 |
[H][C]([N]OC([H])([H])[H])N1C([H])([H])C1([H])[H] | -1,408.57 |
[H]C(=O)C(C([H])=C([H])[H])=C([H])N([H])[H] | -1,462.42 |
[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,760.42 |
[H]OC([H])(C([H])([H])[H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,722.72 |
[H]OC([H])(C([H])=C([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,852.22 |
[H]C1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,746.04 |
[H]C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])O1 | -1,508.09 |
[H]C(=O)N1C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,469.39 |
[H]OC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,695.67 |
[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])[N][C]([H])[H] | -1,578.67 |
[H]C([H])=C1C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,602.05 |
[H]C1OC(=C([H])C=1C([H])([H])[H])C([H])([H])[H] | -1,605.05 |
[H]N1C([H])([H])C12C([H])([H])OC([H])([H])C2([H])[H] | -1,580.33 |
[H]OC(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,554.42 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,705.29 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,927.35 |
[H]C([H])([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,836.94 |
[H]N1C(=O)OC2([H])C([H])([H])C12[H] | -1,307.74 |
[H]N([H])C([H])([H])C1([H])N([H])C(=O)C1([H])[H] | -1,482.57 |
[H]N([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,559.8 |
[H]C1=C([H])C([H])([H])C([H])(N([H])C1([H])[H])C([H])([H])[H] | -1,298.68 |
[H]C#CC(=O)C([H])([H])C#C[H] | -1,259 |
[H]ON=C1C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,375.86 |
[H][N][C]1N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,678.68 |
[H]C([H])([H])C1(OC1([H])[H])C1([H])OC1([H])[H] | -1,491.75 |
[H]OC([H])([H])C1([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,710.4 |
[H]C(=C(C#N)C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,919.54 |
[H]C([H])=C(C([H])([H])[H])C1([H])OC([H])([H])C1([H])[H] | -1,701.53 |
[H]C([H])=C1C(=C([H])[H])C([H])([H])N([H])C1([H])[H] | -1,781.04 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,706.79 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,793.12 |
[H]C(OC([H])([H])OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,639.77 |
[H]N(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,598.25 |
[H]OC([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,348.07 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,719.34 |
[H][C]([H])C(=C([H])[N]OC([H])([H])[H])C([H])([H])[H] | -1,558.76 |
[H][C]([H])[N]OC([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,550.5 |
[H]C1=NN(C([H])=C([H])[H])C([H])=C1[H] | -1,402.19 |
[H]C1C([H])=C([H])C([H])(C=1[H])C([H])([H])C([H])([H])[H] | -1,785.13 |
[H]C1=C([H])C([H])([H])C(=O)N1C([H])([H])[H] | -1,486.36 |
[H]C#CC1=NN([H])C([H])([H])C1([H])[H] | -1,915.97 |
[H]N([H])C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,719.14 |
[H]OC1([H])C([H])=C([H])C2([H])OC12[H] | -1,370.35 |
[H]OC([H])([H])C1(OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,644.3 |
[H]C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,049.91 |
[H]C(=O)N(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,606.54 |
[H]C1OC2([H])C([H])([H])C([H])(C=1[H])C2([H])[H] | -1,569.44 |
[H]N=C(N([H])OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,574.47 |
[H]N1C([H])(C([H])([H])[H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,922.25 |
[H]C#CC([H])(O[N][C]([H])[H])C([H])([H])[H] | -1,391.34 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,928.73 |
[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,358.99 |
[H]C([H])([H])OC([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,635.49 |
[H]ON(C([H])=O)C1([H])C([H])([H])C1([H])[H] | -1,358.95 |
[H]OC([H])([H])C1([H])C([H])=C([H])C([H])=C1[H] | -1,585.06 |
[H]N(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -2,056.68 |
[H]C([H])=C(C([H])=C([H])C#N)C([H])([H])[H] | -1,783.52 |
[H]C(=O)C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,651.55 |
[H]OC1([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,642.9 |
[H]C1C(=O)SN([H])C=1C([H])([H])[H] | -1,422.13 |
[H]C#CC([H])([H])[H] | -708.37 |
[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,776.58 |
[H]N1C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,621.32 |
[H]N1C2([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C12[H] | -1,641.79 |
[H][C]([N]N([H])C([H])([H])C([H])=O)C([H])([H])[H] | -1,446.21 |
[H]C(=C([H])C([H])([H])C1([H])N([H])C1([H])[H])C([H])([H])[H] | -1,897.47 |
[H]C1OC2([H])C([H])([H])C([H])([H])C2([H])C=1[H] | -1,575.19 |
[H]C([H])([H])OC([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,659.27 |
[H]N([H])C1([H])C([H])([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,486.17 |
[H]C(=C([H])C1([H])N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,638.97 |
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