smiles
stringlengths 3
78
| u0_atom
float64 -2,191.74
-564.21
|
|---|---|
[H]C(=O)C1OC([H])=C([H])C=1[H] | -1,273.67 |
[H]C1=C([H])C([H])(N(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | -1,152.05 |
[H]ON=C(C#N)C([H])=C([H])[H] | -1,176.23 |
[H]C([H])=C([H])C([H])([H])OC(=O)C([H])([H])[H] | -1,536.06 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,270.08 |
[H][C]([N]N1C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,620.97 |
[H]N1C([H])([H])C1([H])C([H])([H])C1([H])OC1([H])[H] | -1,561.34 |
[H]O[N][C]([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,706 |
[H]C([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -2,045.81 |
[H]C1=NOC([H])([H])C([H])([H])N([H])C1([H])[H] | -1,426.12 |
[H]C1OC([H])=C([H])C([H])([H])C=1[H] | -1,289.46 |
[H]C([H])=C([H])C([H])(C#N)C([H])([H])C([H])([H])[H] | -1,655.38 |
[H]C#CC1OC([H])([H])OC=1[H] | -1,214.63 |
[H]OC1([H])C2([H])OC([H])([H])C1([H])C2([H])[H] | -1,500.15 |
[H]C1C([H])=C(OC=1N([H])[H])C([H])([H])[H] | -1,480.15 |
[H]N1C([H])([H])C([H])(C#CC([H])([H])[H])C1([H])[H] | -1,621.72 |
[H]OC([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])[H] | -1,798.07 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,733 |
[H]N=C([H])N([H])C(=O)C([H])=C([H])[H] | -1,350.11 |
[H]C(=C([H])C1([H])N(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | -1,762.37 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,917.92 |
[H]C1=C([H])C([H])=C(C([H])=C1[H])N([H])[H] | -1,561.96 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,866.95 |
[H]OC([H])(C([H])=C([H])C([H])=O)C([H])([H])[H] | -1,524.4 |
[H]C(=O)N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,554.85 |
[H][C]([H])[N]OC1([H])C([H])([H])N([H])C1([H])[H] | -1,412.44 |
[H]C#CC([H])([H])N([H])C(=O)N([H])[H] | -1,423.43 |
[H]C#CC([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,458.86 |
[H]C(=O)C([H])(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,719.99 |
[H]C1=C(C([H])([H])[H])C2([H])OC1([H])C2([H])[H] | -1,547.7 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])N([H])C([H])([H])[H] | -1,706.47 |
[H]C([H])=C1OC([H])([H])C2([H])OC12[H] | -1,367.72 |
[H]C(=O)C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,577.09 |
[H]C([H])([H])C1(C#N)C([H])([H])OC1([H])[H] | -1,450.81 |
[H]N([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,573.35 |
[H]C([H])([H])C12OC([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,713.77 |
[H]N1C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,239.22 |
[H]C1=C([H])C2([H])OC([H])([H])C2([H])C1([H])[H] | -1,577.22 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])O[H] | -1,353.04 |
[H]C1OC([H])([H])C([H])(C=1C([H])([H])[H])C([H])([H])[H] | -1,722.95 |
[H]C([H])([H])C1=NOC([H])(O1)C([H])([H])[H] | -1,386.37 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] | -1,673.87 |
[H]C1SC(OC([H])([H])[H])=C([H])C=1[H] | -1,239.84 |
[H]OC12C([H])([H])C([H])([H])OC1([H])C2([H])[H] | -1,511.66 |
[H]C([H])=C([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,616.19 |
[H]OC1([H])C([H])([H])C(O[H])(C([H])([H])[H])C1([H])[H] | -1,651.44 |
[H]N([H])C([H])([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,927.05 |
[H]N1C([H])(C#N)C([H])([H])C1([H])C([H])([H])[H] | -1,005.85 |
[H]C#CC([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,908.02 |
[H][C]([H])[N]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,698.22 |
[H]C1=NOC([H])([H])C([H])(N1[H])C([H])([H])[H] | -1,449.28 |
[H]N([H])C([H])([H])C1(C([H])([H])N([H])[H])C([H])([H])C1([H])[H] | -1,786.22 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,552.49 |
[H]OC1([H])C([H])=C([H])C([H])([H])C([H])=C1[H] | -1,589.42 |
[H]C#CC([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,747.68 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N | -1,507.23 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N | -1,802.11 |
[H]N(C([H])([H])[H])S(=O)(=O)C([H])([H])C([H])([H])[H] | -1,240.32 |
[H]C#CC([H])([H])C(=O)C([H])([H])O[H] | -1,367.41 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1(OC1([H])[H])C([H])([H])[H] | -1,845.4 |
[H]C(=O)OC([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,539.97 |
[H]C([H])([H])OC([H])([H])S(=O)(=O)C([H])([H])[H] | -1,796.01 |
[H]C1OC([H])([H])C([H])(C#N)C=1[H] | -1,327.89 |
[H]C([H])=C([H])C(=C([H])C#N)N([H])[H] | -1,402.03 |
[H]C([H])([H])C([H])(C#N)C([H])([H])[H] | -1,210.47 |
[H]C(=C([H])C([H])([H])N([H])[H])C([H])([H])OC([H])([H])[H] | -1,710.52 |
[H]C#CC([H])(C([H])=C([H])[H])C([H])([H])N([H])[H] | -1,615.75 |
[H]C#CC#CC([H])([H])C([H])([H])O[H] | -1,388.68 |
[H]OC([H])([H])C#CC([H])=C([H])C([H])([H])[H] | -1,554 |
[H]N([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,719.74 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,712.18 |
[H]OC([H])([H])C([H])=C([H])OC([H])=C([H])[H] | -1,503 |
[H]C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,984.34 |
[H]OC([H])([H])C([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,865.59 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,695.59 |
[H]C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,725.26 |
[H]N1C([H])(C(=O)C([H])([H])[H])C1([H])C([H])([H])[H] | -1,589.94 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,554.08 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,788.4 |
[H]C([H])([H])C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H] | -1,696.59 |
[H]N1C([H])([H])C1([H])S(=O)(=O)C([H])([H])[H] | -1,298.78 |
[H]C([H])=C(C#N)C([H])([H])C([H])([H])C([H])([H])[H] | -1,658.95 |
[H]C1=C([H])C2([H])N(C1([H])[H])C2([H])[H] | -1,343.76 |
[H]C1=C([H])C([H])([H])N(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,785.38 |
[H]N=C([H])N([H])C([H])([H])C#CC([H])([H])[H] | -1,506.88 |
[H]OC([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,562.62 |
[H]C1=C([H])C2([H])C(=O)C1([H])N2[H] | -1,322.1 |
[H]N([H])C(=S)N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,563.53 |
[H]C1=NC([H])([H])C([H])([H])C(=O)N1[H] | -1,284.48 |
[H]N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,614.97 |
[H]C(=O)C(=O)C([H])=C([H])[H] | -1,091.7 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])=C([H])[H] | -1,189.09 |
[H]C1C([H])=C(C([H])([H])[H])C([H])([H])C=1[H] | -1,493.29 |
[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,916.97 |
[H]N1C2([H])C([H])([H])C([H])(C2([H])[H])C1([H])C([H])([H])[H] | -1,762.81 |
[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H] | -1,651.87 |
[H]C1=NC2([H])C([H])(N1[H])C2([H])C([H])([H])[H] | -1,527.77 |
[H]OC1([H])C([H])([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,710.06 |
[H]C(=O)C(C([H])=O)=C([H])C([H])([H])[H] | -1,392.18 |
[H]N=C([H])N(O[H])C([H])=C([H])C([H])([H])[H] | -1,434.72 |