smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]O[N]C([H])=C([H])[C]([H])C([H])=O | -2,191.74 |
[H][C]([H])[N]OC([H])([H])C1([H])N([H])C1([H])[H] | -1,412.57 |
[H]OC([H])([H])C([H])=C(C#N)C([H])([H])[H] | -1,460.27 |
[H]C([H])=C(C([H])([H])[H])C1([H])OC1([H])[H] | -1,401.11 |
[H]C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,609.19 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -2,066.04 |
[H]C1([H])C([H])([H])C([H])(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,913.07 |
[H]C#CC1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,607.48 |
[H]C#CC([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,615.78 |
[H]N1C(=S)N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,547.55 |
[H]C1=C([H])C2([H])OC1([H])C([H])=C2[H] | -1,423.73 |
[H]C1=NN([H])C([H])(C1=C([H])[H])C([H])([H])[H] | -1,519.72 |
[H]C([H])([H])C([H])(C#N)N1C([H])([H])C1([H])[H] | -1,513.99 |
[H]C(C(=O)N([H])[H])=C([H])C([H])([H])[H] | -1,324.45 |
[H]C([H])([H])N(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -2,048.32 |
[H]C([H])=C(C([H])=C([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,658.01 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,453.58 |
[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,991.71 |
[H]N([H])C1([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,681.39 |
[H]C#CC1([H])OC([H])([H])C1([H])[H] | -1,243.86 |
[H]N=C([H])N([H])C(OC([H])([H])[H])=C([H])[H] | -1,460 |
[H]C1=NC([H])([H])C([H])(ON1[H])C([H])([H])[H] | -1,444.08 |
[H]C([H])([H])N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,908.95 |
[H][C]([N]N1C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,628.75 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,849.77 |
[H]C(=O)OC([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,532.34 |
[H]C1=NSN=C1C([H])=C([H])[H] | -1,305.81 |
[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,429.46 |
[H]N([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,632.24 |
[H]C(=O)S(=O)(=O)C([H])([H])C([H])([H])[H] | -1,793.06 |
[H][N][C]1N2C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1,524.31 |
[H]OC([H])([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,717.86 |
[H]C#CC([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,452.75 |
[H]C(=O)C([H])([H])C(C#N)=C([H])[H] | -1,324.75 |
[H]N1C([H])([H])C1([H])C(=O)OC([H])([H])[H] | -1,396.67 |
[H]OC12C([H])([H])OC([H])(C1([H])[H])C2([H])[H] | -1,504.8 |
[H]C(=O)C([H])([H])C([H])([H])C(=O)N([H])[H] | -1,290.35 |
[H]N1C2([H])C([H])([H])C1([H])C1([H])N([H])C21[H] | -1,478.67 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,063.28 |
[H]N1C(=O)C([H])(C#N)C1([H])[H] | -1,347.54 |
[H]C#CC([H])([H])C([H])(C#N)O[H] | -1,457.41 |
[H]C#CC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,541.79 |
[H]C([H])=C([H])C([H])([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,766.88 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,494.07 |
[H]N=C(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,810.76 |
[H]C#CC1=NOC([H])([H])O1 | -1,072.55 |
[H]C(=O)N(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,510.16 |
[H]C#CC([H])([H])OC(=O)N([H])[H] | -1,342.73 |
[H][C](C([H])=C([H])[N]OC([H])([H])[H])N([H])[H] | -1,437.73 |
[H]C([H])=C1C([H])([H])N2C([H])([H])C2([H])C1([H])[H] | -1,638.57 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,484.15 |
[H]OC1=C([H])OC([H])=C1N([H])[H] | -1,270.29 |
[H]C1=NC([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])[H] | -1,670.53 |
[H]N([H])C([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,854.28 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,849.75 |
[H]C(=O)N([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,542.99 |
[H]C1([H])C([H])([H])C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,673.84 |
[H]C1OS([O])([O])C([H])([H])C=1[H] | -1,804.84 |
[H]OC([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,713.11 |
[H]N1C([H])([H])C1([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,633.76 |
[H]C1SN=C(C=1[H])N([H])C([H])([H])[H] | -1,320.32 |
[H]C([H])=C1OC([H])([H])C(=O)N1[H] | -1,291.06 |
[H]O[N]C([H])=C([C]([H])[H])C([H])=C([H])[H] | -1,266.38 |
[H]C1SC([H])=C([H])C=1[H] | -977.67 |
[H]OC1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,847.87 |
[H]OC([H])([H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,424.98 |
[H]C([H])=C([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,911.24 |
[H]C1OC([H])=C([H])C([H])(C=1[H])N([H])[H] | -1,456.81 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,481.64 |
[H]C(=O)C1(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,575.44 |
[H]C([H])=C1C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,924.23 |
[H]C1=NN([H])C2([H])C1([H])C2([H])C([H])([H])[H] | -1,510.88 |
[H]N1C2([H])C([H])([H])C1([H])C1([H])C([H])([H])C21[H] | -1,613.83 |
[H]C1=C([H])C2([H])C(=O)C1([H])C2([H])[H] | -1,429.63 |
[H][C]([N]N([H])C([H])([H])[H])OC([H])([H])C([H])([H])[H] | -1,579.2 |
[H]N1C([H])([H])C2([H])C([H])([H])OC([H])([H])C12[H] | -1,539.65 |
[H]C#CC([H])(OC([H])([H])[H])OC([H])([H])[H] | -1,475.1 |
[H][N][C]1OC([H])([H])C2([H])N1C2([H])[H] | -1,329.06 |
[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,632.86 |
[H]N1C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H] | -1,534.8 |
[H]OC([H])(C([H])=O)C([H])=C([H])C([H])([H])[H] | -1,522.61 |
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])[H] | -1,269.07 |
[H]C(=O)N([H])C([H])(C([H])=O)C([H])([H])[H] | -1,422.4 |
[H]N1OC([H])([H])C([H])(C1=O)C([H])([H])[H] | -1,390.28 |
[H]OC([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,350.52 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])=O | -1,517.85 |
[H]C([H])([H])C1=NOC([H])(C([H])([H])[H])C1([H])[H] | -1,582.2 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,621.45 |
[H]C([H])(C#N)OC([H])([H])C([H])([H])C([H])([H])[H] | -1,590.46 |
[H]N1C(=O)C([H])(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,610.96 |
[H]C1SN=C(C=1C([H])([H])[H])C([H])([H])[H] | -1,255.56 |
[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,697.69 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,862.87 |
[H]C#CC([H])([H])C([H])([H])C#C[H] | -1,294.93 |
[H]N([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H] | -1,629.05 |
[H]C(=O)C([H])([H])S(=O)(=O)C([H])([H])[H] | -1,927.48 |
[H]O[N][C]([H])C1([H])C([H])([H])OC1([H])[H] | -1,426.54 |
[H]C(OC([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H] | -1,550.24 |
[H]C([H])=C([H])OC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,696.44 |
[H]N([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,786.7 |
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