smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,841.3 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,767.17 |
[H][C]([H])[N][N][C]([H])C(=O)C([H])([H])[H] | -1,317.18 |
[H]C#CC([H])([H])C([H])(C#C[H])C([H])([H])[H] | -1,589.94 |
[H]C1OC([H])(OC=1C([H])([H])[H])C([H])([H])[H] | -1,523.06 |
[H]C([H])=C1OC(=O)C([H])=C1[H] | -1,279.1 |
[H]OC([H])([H])C#CC([H])=O | -1,062.97 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,902.84 |
[H]C#CC(C(=O)C([H])([H])[H])=C([H])[H] | -1,424.39 |
[H]C([H])([H])C([H])([H])C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,847.88 |
[H]C1([H])C(=O)C2([H])OC1([H])C2([H])[H] | -1,371.21 |
[H]C([H])([H])N=C(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,790.76 |
[H]O[N][C]([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,237.05 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=O | -1,662.19 |
[H]OC([H])(C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,867.98 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,715.12 |
[H]C1OC([H])([H])C2([H])OC2([H])C=1[H] | -1,374.43 |
[H]C(=O)C(=C([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,573.84 |
[H]C([H])=C([H])C(=O)C(=O)C([H])([H])[H] | -1,396.28 |
[H]C(=O)C([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,728.07 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C#N | -1,919.46 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,918.18 |
[H]C#CC([H])(C#N)OC([H])([H])[H] | -1,279.51 |
[H]OC(=O)C(=C([H])N([H])[H])C([H])([H])[H] | -1,423.95 |
[H]C(=O)C(=C([H])[H])C([H])([H])C#N | -1,328.29 |
[H]C1OC(C#N)=C([H])C=1[H] | -1,208.07 |
[H]C(=C(C(=O)N([H])[H])C([H])([H])[H])N([H])[H] | -1,498.67 |
[H]C1OC([H])([H])C([H])([H])C=1[H] | -1,128.5 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])N([H])[H] | -1,420.77 |
[H]C#CC([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,466.31 |
[H]OC([H])([H])[C]([H])[N][N][C]([H])C([H])([H])[H] | -1,450.2 |
[H]C1OC([H])=C(C=1[H])C([H])([H])[H] | -1,304.97 |
[H]OC1C(=NOC=1[H])C([H])([H])[H] | -1,258.68 |
[H]OC([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,670.74 |
[H]OC([H])([H])C#CC1([H])OC1([H])[H] | -1,339.6 |
[H][N]C1=C([H])[C]([H])C([H])([H])N1O[H] | -1,255.81 |
[H]N=C1N([H])C(=C([H])C1([H])[H])C([H])([H])[H] | -1,457.91 |
[H]OC1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,646.62 |
[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1 | -1,658.86 |
[H]C1=NOC([H])([H])C1([H])C([H])=C([H])[H] | -1,426.77 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,712.06 |
[H]N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,464.5 |
[H]OC(C(=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,852.6 |
[H]C([H])=C([H])C(=C([H])OC([H])([H])[H])C([H])([H])[H] | -1,705.99 |
[H]N1C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,633.93 |
[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,375.33 |
[H]N([H])C1([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,489.58 |
[H]C1SN=C2C=1OC2([H])[H] | -1,573.5 |
[H]C(=C([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,754.1 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,621.35 |
[H]C1SC(=C(C=1[H])N([H])[H])C([H])([H])[H] | -1,318.86 |
[H]C1([H])OC1([H])C([H])([H])C1([H])OC1([H])[H] | -1,490.08 |
[H][C]([H])[N][N][C]([H])C([H])([H])C([H])=O | -1,310.11 |
[H]OC1([H])C(=NOC1([H])[H])C([H])([H])[H] | -1,379.27 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C#N | -1,599.57 |
[H]C([H])([H])C#CC([H])([H])C1([H])OC1([H])[H] | -1,545.22 |
[H]N=C([H])N([H])C1([H])C([H])([H])OC1([H])[H] | -1,456.39 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,781.92 |
[H]C(=O)C1([H])C([H])([H])C1([H])C#N | -1,732.74 |
[H]C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -2,050.29 |
[H]C1C(=O)C2([H])N([H])C2([H])C=1[H] | -1,365.1 |
[H]C(OC([H])([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,551.9 |
[H]C1=C([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,793.25 |
[H]C([H])([H])C12OC1([H])C([H])([H])OC2([H])[H] | -1,513.21 |
[H]C#CC([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,593.66 |
[H]C([H])([H])N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,905 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,466.12 |
[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H] | -1,726.63 |
[H]C(=O)C([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,718.61 |
[H]C1=C(C#N)C([H])([H])OC1([H])[H] | -1,328.68 |
[H]OC1([H])C([H])([H])C2([H])N([H])C1([H])C2([H])[H] | -1,483.97 |
[H]OC([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,648.41 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,907.89 |
[H]N([H])C([H])([H])C([H])([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,787.54 |
[H]C1=NN=C(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,899.95 |
[H]C1=C([H])C2(N([H])C1([H])C2([H])[H])C([H])([H])[H] | -1,622.31 |
[H]ON1C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,377.12 |
[H]C(=O)C1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,574.95 |
[H]N=C([H])N(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,659.04 |
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O | -1,442.33 |
[H]C([H])=C([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,723.27 |
[H]N1C2([H])C([H])([H])C([H])([H])C1([H])C2([H])N([H])[H] | -1,648.21 |
[H]N1C([H])([H])C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H] | -1,780.35 |
[H]C(=C(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,902.82 |
[H]C1C([H])=C([H])C([H])(C=1[H])N([H])C([H])([H])[H] | -1,645.9 |
[H]C1=C([H])C([H])([H])C([H])(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,923.91 |
[H]OC1([H])C([H])(N([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,718.08 |
[H]C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,276.16 |
[H]N=C(N([H])C([H])([H])C([H])([H])O[H])C([H])([H])[H] | -1,614.65 |
[H]N1C(=O)C([H])([H])C2([H])C([H])([H])C12[H] | -1,458.68 |
[H]ON1C([H])=NC([H])([H])C1([H])C([H])([H])[H] | -1,443.84 |
[H]C(=C([H])C1([H])C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,902.7 |
[H]C([H])=C([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,754.77 |
[H]OC([H])(C(=C([H])[H])C([H])=C([H])[H])C([H])([H])[H] | -1,708.51 |
[H]N([H])N=C(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,585.07 |
[H]ON1C([H])=NC([H])([H])C([H])([H])C1([H])[H] | -1,302.5 |
[H]C(OC([H])([H])[H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,695.82 |
[H]C([H])=C([H])C1=NC([H])([H])C([H])([H])N1[H] | -1,260.97 |
[H]C1C([H])=C(N([H])C=1[H])C([H])([H])[H] | -1,387.37 |
[H]N([H])C1([H])C([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])[H] | -1,776.73 |
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