smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C([H])=C([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,542.35 |
[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,863.08 |
[H]O[C]([H])C1=NN=C([H])[C]1[H] | -1,350.17 |
[H]C([H])([H])C1([H])C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,726.01 |
[H]C1=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])N1[H] | -1,672.42 |
[H]C([H])([H])C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,720.34 |
[H]C1=NC([H])([H])C(=O)N1C([H])([H])[H] | -1,364.84 |
[H]N1C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,635.94 |
[H]N=C([H])N1C([H])=C([H])C([H])=C1[H] | -1,416.3 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])C#N | -1,349.82 |
[H]OC1=C([H])OC(=C1[H])N([H])[H] | -1,278.66 |
[H]OC([H])([H])C(=C([H])[H])C1([H])N([H])C1([H])[H] | -1,162.03 |
[H]C([H])=C([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,697.99 |
[H][C](C#CC([H])([H])[H])[N]N([H])[H] | -1,191.43 |
[H]C#C[C]1O[N]N=C1[H] | -1,018.44 |
[H]ON=C(OC([H])([H])[H])C([H])=C([H])[H] | -1,363.55 |
[H]C1C(=O)N([H])C([H])([H])C=1N([H])[H] | -1,374.13 |
[H]OC(C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,701.24 |
[H][C]([N]N([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,572.79 |
[H]N(N=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,485.21 |
[H]N=C(C(=O)C([H])=C([H])[H])N([H])[H] | -1,468.22 |
[H]C1C(=NC([H])([H])[H])N([H])C([H])([H])C=1[H] | -1,536.97 |
[H]C([H])=C([H])C([H])([H])S(=O)(=O)N([H])[H] | -1,245.03 |
[H]C(=O)N(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,603.51 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,846.73 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,613.97 |
[H]C#CC1([H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,787.36 |
[H]C([H])([H])N1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,771.05 |
[H]C#CC([H])([H])C([H])([H])N([H])[H] | -1,170.42 |
[H]C(=O)C1([H])C([H])([H])C1([H])[H] | -1,121.33 |
[H]N1C(=NC2([H])C([H])([H])C12[H])C([H])([H])[H] | -1,610.97 |
[H]C([H])=C(OC([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,717.28 |
[H]C([H])([H])N1C([H])([H])C([H])([H])S1(=O)=O | -1,296.8 |
[H][C]([H])[N]OC([H])([H])OC([H])([H])C([H])([H])[H] | -1,488.72 |
[H]C([H])([H])C(=O)C([H])([H])C1([H])OC1([H])[H] | -1,517.44 |
[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,845.91 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,908.46 |
[H]OC([H])([H])C1([H])C([H])=C([H])OC1([H])[H] | -1,521.01 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,318.45 |
[H]N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,637.29 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,910.9 |
[H]N1C(=O)C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,632.68 |
[H]C([H])=C([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,609.19 |
[H]OC([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,853.59 |
[H]C1=C(C([H])([H])[H])C2([H])N([H])C2([H])C1([H])[H] | -1,354.89 |
[H]C#CC([H])(O[H])C([H])=C([H])[H] | -1,247.8 |
[H]N(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,160.91 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,255.97 |
[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,710.76 |
[H]C(=O)N([H])C([H])([H])C#CC([H])([H])[H] | -1,454.72 |
[H]N([H])C(=O)C1([H])OC([H])([H])C1([H])[H] | -1,406.96 |
[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,840.87 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,871.12 |
[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,714.64 |
[H]C#CC([H])(C([H])=C([H])[H])N([H])[H] | -1,317.4 |
[H]C(=O)OC1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,531.11 |
[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,761.92 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,746.72 |
[H]N1C(C#N)=NC([H])([H])C1([H])[H] | -1,280.74 |
[H]N=C([H])N(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,566.58 |
[H]OC1(C([H])([H])OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,644.68 |
[H]C#CC([H])([H])C(=O)N([H])C([H])([H])[H] | -1,452.52 |
[H]C1=C(C([H])([H])N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,384.4 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,635.08 |
[H]N([H])C12C([H])([H])OC([H])([H])C1([H])C2([H])[H] | -1,585.49 |
[H]C([H])=C([H])C(=O)C([H])([H])OC([H])([H])[H] | -1,512.27 |
[H]C1=NC([H])([H])C([H])(N1[H])C([H])([H])[H] | -1,381.68 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,906.86 |
[H]C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1,484.87 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,912.58 |
[H]C([H])=C([H])C([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,752.08 |
[H]N([H])S(=O)(=O)C#CC([H])([H])[H] | -1,377.21 |
[H]N1C([H])([H])C1(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,779.34 |
[H]C(=C(C#N)C#N)N([H])[H] | -1,150.99 |
[H]C#CC1([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,788.09 |
[H]C(=O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,720.36 |
[H]C([H])=C([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,841.45 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,715.95 |
[H]OC([H])(C(=O)C([H])([H])[H])C([H])=C([H])[H] | -1,526.01 |
[H]O[N]C([H])=C([C]([H])[H])C([H])([H])N([H])[H] | -1,434.72 |
[H]OC([H])([H])C(=C([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,720.9 |
[H]C1=NN([H])C([H])([H])C(=C1[H])C([H])([H])[H] | -1,519.84 |
[H]N(C([H])([H])[H])C([H])([H])C#CC#N | -1,355.35 |
[H][C]([H])[N]OC([H])(C#N)C([H])([H])[H] | -1,299.28 |
[H]N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] | -1,551.22 |
[H]C#CC([H])(C#C[H])C([H])=C([H])[H] | -1,439.08 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,055.96 |
[H]C1OC([H])([H])C([H])=C([H])C([H])([H])C=1[H] | -1,575.41 |
[H]OC1([H])C([H])(N([H])[H])C1([H])C([H])([H])N([H])[H] | -1,586.7 |
[H]OC1=C([H])C(=C([H])N1[H])C([H])([H])[H] | -1,486.28 |
[H]OC([H])([H])C(=C([H])[H])C([H])(O[H])C([H])([H])[H] | -1,651.85 |
[H]OS([O])([O])C([H])([H])C([H])=C([H])[H] | -1,676.62 |
[H]N=C([H])N([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,571.43 |
[H]OC1([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])[H] | -1,708.21 |
[H]C(=O)OC([H])([H])C([H])=C([H])[H] | -1,233.53 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,716.23 |
[H]C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,842.83 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,706.94 |
[H]C(C#CC([H])([H])[H])=C([H])C([H])([H])N([H])[H] | -1,768.2 |
[H]C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,616.56 |
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