smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N=C(N([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,661.76 |
[H]C(=O)C1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,512.15 |
[H]OC1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,411.62 |
[H]C1=NOC([H])([H])C(=C1[H])C([H])([H])[H] | -1,431.46 |
[H]N=C1SN([H])C([H])=C1C([H])([H])[H] | -1,291.9 |
[H]OC([H])(C#CC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,698.61 |
[H]N([H])C1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,799.97 |
[H]C([H])=C([H])C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,910.46 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])=O | -1,257.54 |
[H]C1OC([H])=C(C#N)C=1[H] | -1,209.01 |
[H]N1C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,262.72 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,795.38 |
[H]N1C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H] | -1,582.64 |
[H]N([H])C([H])([H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,487.92 |
[H]OC1C([H])=NN([H])C=1C([H])([H])[H] | -1,352.75 |
[H]C1=C(OC([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,718.98 |
[H]C(=O)C([H])([H])C([H])([H])C([H])=O | -1,233.64 |
[H]C1=NN=C(C([H])([H])[H])C([H])([H])O1 | -1,320.28 |
[H]N1C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,703.61 |
[H]C([H])=C([H])OC(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,704.09 |
[H]C#CC1([H])C(=O)C([H])([H])N1[H] | -1,411.64 |
[H]OC([H])([H])C(=C([H])C([H])=O)N([H])[H] | -1,312.4 |
[H]N1C2([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,782.21 |
[H]C#CC#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,589.03 |
[H][N][C]([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,622.36 |
[H]C(=O)OC([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,532.12 |
[H]N=C(OC1([H])C([H])([H])C1([H])[H])N([H])[H] | -1,264.78 |
[H]C1SC([H])=C(C=1N([H])[H])C([H])([H])[H] | -1,573.55 |
[H]C(=O)C(=NC([H])([H])C([H])([H])[H])N([H])[H] | -1,480.88 |
[H]C1=NN([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,470.45 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C#N | -1,917.37 |
[H]OC1C([H])=C(N([H])[H])N([H])C=1[H] | -1,354.08 |
[H]C([H])([H])C1([H])OS([O])([O])C1([H])[H] | -1,249.43 |
[H]C([H])([H])OC([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,633.64 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,612.35 |
[H]C([H])=C(C([H])([H])[H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,659.36 |
[H]C#CC(=O)C([H])([H])[H] | -971.15 |
[H]OC([H])([H])C1OC([H])=C([H])C=1[H] | -1,399.64 |
[H]C(=O)N(N=C([H])[H])C([H])=C([H])[H] | -1,315.2 |
[H]OC([H])([H])C1OC([H])([H])C([H])([H])C=1[H] | -1,522.29 |
[H]C(=O)N([H])C([H])([H])[H] | -860.01 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])O[H] | -1,649.24 |
[H]C(=O)C([H])=C([H])C([H])([H])[H] | -1,132.01 |
[H]N1C([H])([H])C([H])(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,611.45 |
[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])N([H])[H] | -1,457.08 |
[H]C1=C(C#N)C([H])([H])C([H])([H])C1([H])[H] | -1,537.67 |
[H]OC([H])([H])C1(OC1([H])[H])C([H])([H])N([H])[H] | -1,516.14 |
[H]N([H])C1([H])C([H])([H])C1(N([H])C([H])([H])[H])C([H])([H])[H] | -1,781.33 |
[H]C(=O)C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,579.04 |
[H]N([H])C1([H])C([H])([H])OC(=O)C1([H])[H] | -1,427.57 |
[H]C#CC1([H])N(C([H])=O)C1([H])[H] | -1,288.62 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,933.09 |
[H]OC([H])(C([H])([H])N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,861.05 |
[H]C([H])=C([H])OC([H])=C([H])OC([H])([H])[H] | -1,493.16 |
[H][C]([N][N][C](C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,654 |
[H]C([H])=C1C([H])=C([H])C(=C1[H])C([H])([H])[H] | -1,651.37 |
[H]C#CC([H])=C([H])OC([H])([H])[H] | -1,249.91 |
[H]C([H])=C1C([H])=C([H])C(=O)N1[H] | -1,357.2 |
[H]C1SC([H])=C(C=1[H])N([H])[H] | -1,148.36 |
[H]C1=C([H])C([H])(C(=O)N1[H])N([H])[H] | -1,359.04 |
[H]C1=C([H])N([H])C([H])=C1C([H])([H])[H] | -1,386.11 |
[H]N1C([H])(C#N)C1([H])C([H])([H])C([H])([H])[H] | -1,790.48 |
[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,762.15 |
[H]N1C([H])(C#N)C1([H])C#N | -1,123.59 |
[H]C#CC(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,749.77 |
[H]C1C(N=O)=C([H])N([H])C=1[H] | -1,317.19 |
[H]N([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,655.44 |
[H]N=C(N(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,798.98 |
[H]C(=O)C([H])([H])C(=C([H])[H])C([H])=C([H])[H] | -1,576.39 |
[H]C#CC1=NN=C([H])C1([H])[H] | -1,772.67 |
[H]C(=O)C#CC([H])([H])C#N | -1,158.53 |
[H]N([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,409.64 |
[H]C#CC1C([H])=C([H])N([H])C=1[H] | -1,250 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,928.5 |
[H]C([H])([H])C1=NN2C([H])([H])C2([H])C1([H])[H] | -1,903.37 |
[H]C1C([H])=C([H])N(OC([H])([H])[H])C=1[H] | -1,436.75 |
[H]C(=C([H])C1([H])N([H])C1([H])[H])C([H])([H])[H] | -1,473.01 |
[H]C1([H])OC1([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,694.39 |
[H]C1=NOC([H])([H])C(=C([H])[H])N1[H] | -1,309.94 |
[H]C(=O)C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,567.94 |
[H]ON=C(C([H])([H])[H])C([H])([H])C([H])=O | -1,379.19 |
[H]O[N][C]([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,570.95 |
[H]C#CC1([H])C([H])(O[H])C1([H])C([H])([H])[H] | -1,543.41 |
[H]C([H])([H])OC1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,636.48 |
[H]C#CC1([H])OC1([H])C([H])=O | -1,204.62 |
[H]N=C1N(C([H])=C([H])C1([H])[H])C([H])([H])[H] | -1,540.02 |
[H]C([H])=C(C#N)C1([H])N([H])C1([H])[H] | -1,376.99 |
[H]OC([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,994.13 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,841.3 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,846.72 |
[H]C1=C([H])C2([H])N([H])C2([H])C([H])([H])C1([H])[H] | -1,650.28 |
[H]C([H])=C1C([H])=C([H])C([H])=C1[H] | -1,351.31 |
[H]N([H])C([H])([H])C1([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,803.14 |
[H][C]([H])[N]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,696.1 |
[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,982.75 |
[H]OC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])N([H])[H] | -1,721.78 |
[H]N(C(=O)C(=O)C([H])([H])[H])C([H])([H])[H] | -1,430.2 |
[H]N=C(N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,369.8 |
[H]C([H])=C([H])OC([H])([H])C(=O)C([H])([H])[H] | -1,517.59 |
[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -2,063.19 |
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