smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]O[N][C]([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,577.76 |
[H][N][C]1OC([H])([H])C([H])([H])C([H])([H])N1[H] | -1,488.31 |
[H]O[N][C]([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,419.38 |
[H]OC([H])([H])C(N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,859.41 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,929.24 |
[H]C1=NC2([H])C([H])([H])C2([H])N1[H] | -1,230.14 |
[H]N(C([H])([H])[H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,929.49 |
[H]N([H])C([H])([H])C#CC1([H])N([H])C1([H])[H] | -1,484.2 |
[H]N([H])C1([H])C([H])([H])C2([H])N([H])C2([H])C1([H])[H] | -1,656.49 |
[H]N([H])C([H])([H])C1=NOC([H])([H])C1([H])[H] | -1,446.75 |
[H]N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,059.67 |
[H]OC([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,853.67 |
[H]C(=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,920.21 |
[H]N=C([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,508.82 |
[H]O[N][C]([H])C#CC#N | -1,426.72 |
[H][C]([H])[N][N][C](C#N)C([H])([H])[H] | -1,249.4 |
[H]OC([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,712.31 |
[H]C#CC([H])([H])C([H])=C([H])C([H])([H])[H] | -1,452.68 |
[H][C]([H])[N][N]C([H])=C([H])[C]([H])C([H])([H])[H] | -1,506.04 |
[H]C1=NN([H])C([H])=C1C([H])([H])C([H])([H])[H] | -1,311.31 |
[H]C(=C([H])C([H])([H])N([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,784.7 |
[H]OC([H])([H])C#CC(=O)C([H])([H])[H] | -1,368.02 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,754.9 |
[H]C(=C([H])C([H])(N([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,791.51 |
[H]C([H])=C([H])C(=O)N([H])C([H])([H])C([H])([H])[H] | -1,612.17 |
[H]O[N][C]([H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,431.46 |
[H]OC([H])([H])C#C[C]([H])[N]N([H])[H] | -1,298.52 |
[H]C#CC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,892.91 |
[H]C#CC#C[C]([H])[N]O[H] | -1,404.5 |
[H]C1=C([H])C([H])([H])C([H])(OC1([H])[H])C([H])([H])[H] | -1,721.5 |
[H]C#CC(=O)C#CC([H])([H])[H] | -1,265 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,781.97 |
[H]C([H])(C#N)N1C([H])([H])C1([H])C([H])([H])[H] | -1,762.56 |
[H]C([H])([H])C([H])([H])C1=NOC([H])([H])C1([H])[H] | -1,577.48 |
[H]C1=NN=C([H])C([H])([H])C1([H])[H] | -1,217.23 |
[H]C#CC(=O)[C]([H])[N]O[H] | -1,620.76 |
[H]C([H])([H])C12OC([H])(C([H])([H])C1([H])[H])C2([H])[H] | -1,711.57 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,853.75 |
[H]C#CC1([H])C([H])=NN=C1[H] | -1,518.71 |
[H]C([H])=C([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,622.6 |
[H]OC([H])([H])C([H])(C#N)C([H])([H])[H] | -1,306.57 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C#N | -1,471.49 |
[H]N=C(C#CC#N)N([H])[H] | -1,108.39 |
[H]C#CC#CC(=N[H])N([H])[H] | -1,204.42 |
[H]OC1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,365.5 |
[H]C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,249.45 |
[H]O[N][C]([H])C1([H])C([H])([H])C1([H])[H] | -1,260.78 |
[H][C]([H])[N][N][C](C([H])=O)C([H])([H])[H] | -1,312.8 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,781.22 |
[H]OC([H])(C([H])([H])N([H])[H])C1([H])N([H])C1([H])[H] | -1,514.91 |
[H]N([H])C(=O)C([H])([H])C1([H])N([H])C1([H])[H] | -1,479.66 |
[H]N1C([H])([H])C2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H] | -1,779.89 |
[H]C1=C(C#N)C([H])([H])N([H])C1([H])[H] | -1,401.89 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,552.43 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,725.56 |
[H]ON1C([H])=NC([H])([H])C1=C([H])[H] | -1,303.12 |
[H]C#CC([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,538.41 |
[H]C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,752.28 |
[H]N=C([H])N(O[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,573.75 |
[H]C1=C([H])C([H])([H])C(=C([H])C1([H])[H])C([H])([H])[H] | -1,790.57 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,566.53 |
[H][C]([N][N][C]([H])C([H])([H])[H])C([H])([H])[H] | -1,354.37 |
[H][C](C#N)[N]N([H])C([H])([H])C([H])([H])[H] | -1,379.89 |
[H]C1([H])C(=O)C([H])(C#N)C1([H])[H] | -1,458.51 |
[H]N([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21[H] | -1,580.26 |
[H]C1=C(OC(=O)C1([H])[H])C([H])([H])[H] | -1,417.93 |
[H]OC([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,697.89 |
[H]C(=O)C([H])=C([H])C([H])([H])OC([H])([H])[H] | -1,512.39 |
[H]OC1([H])C([H])(O[H])C1([H])N([H])C([H])([H])[H] | -1,510.55 |
[H]C1=C([H])C([H])([H])S(=O)(=O)C1([H])[H] | -1,166.55 |
[H]OC([H])([H])C([H])([H])N([H])[N][C]([H])C([H])([H])[H] | -1,581.78 |
[H]C([H])=C([H])C(=NN([H])[H])C([H])([H])C([H])([H])[H] | -1,640.69 |
[H]C#CC#CC([H])([H])[H] | -947.54 |
[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,749.64 |
[H]C(=C([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,916.15 |
[H]OC(=O)C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,557.29 |
[H]C1=NC([H])([H])C(=C([H])[H])C([H])([H])N1[H] | -1,785.27 |
[H]C1C([H])=C(C#N)N([H])C=1[H] | -1,292.91 |
[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,565.84 |
[H]C#CC1([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,622.33 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,750.9 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])(O1)C([H])([H])[H] | -1,665.09 |
[H]C([H])([H])OC([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,632.19 |
[H][C]([N]N([H])[H])C([H])([H])C([H])=C([H])[H] | -1,339 |
[H]N1C([H])([H])C([H])(C(=O)C([H])([H])[H])C1([H])[H] | -1,582.32 |
[H]OC1([H])C([H])([H])C1([H])C(=O)C([H])([H])[H] | -1,520.96 |
[H][N][C]([H])N1C([H])([H])C([H])(O[H])C1([H])[H] | -1,380.39 |
[H]C([H])=C(C#CC([H])([H])[H])OC([H])([H])[H] | -1,551.07 |
[H]OC([H])([H])C1([H])C([H])([H])C1(O[H])C([H])([H])[H] | -1,649.31 |
[H]ON1C(=O)C([H])([H])C([H])=C1[H] | -1,400.63 |
[H]N1C([H])([H])C([H])(C([H])([H])OC([H])([H])[H])C1([H])[H] | -1,699.17 |
[H]O[N]C([H])=C([H])[C]([H])C#N | -1,002.62 |
[H]N=C([H])N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,595.3 |
[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,610.85 |
[H]C([H])=C1C([H])([H])C2([H])N([H])C2([H])C1([H])[H] | -1,643.82 |
[H]C1OC([H])([H])C([H])(OC([H])([H])[H])C=1[H] | -1,512.16 |
[H]C([H])=C1C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,785.82 |
[H]N([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,731.14 |
[H]N1OC([H])(C([H])([H])[H])C([H])([H])C1=O | -1,392.58 |
[H]OC1([H])C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,518.51 |
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