smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC(=C([H])[H])C([H])([H])C([H])([H])O[H] | -1,550.55 |
[H]C1OC([H])([H])C([H])([H])C=1OC([H])([H])[H] | -1,509.49 |
[H]C1=C([H])C2([H])OC1([H])C2=O | -1,224.57 |
[H]C1=NN=C([H])C([H])([H])C([H])([H])O1 | -1,313.03 |
[H]C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,896.03 |
[H][C]([N]OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,699.99 |
[H]C(=O)C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,718.79 |
[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,613.95 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])OC([H])([H])[H] | -1,658.37 |
[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,914.89 |
[H][C]([N]C([H])([H])[H])N([H])C([H])([H])C#N | -1,406.29 |
[H]C1=C(C(=NN1[H])C([H])([H])[H])C([H])([H])[H] | -1,525.86 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,599.87 |
[H]C([H])=C([H])C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,700.7 |
[H]OC([H])([H])C([H])(O[H])C([H])=C([H])C([H])([H])[H] | -1,655.09 |
[H]N([H])C([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,062.03 |
[H]N([H])S(=O)(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,057.9 |
[H]C1=NN=C(S1)C([H])([H])C([H])([H])[H] | -1,589.87 |
[H]N1C([H])([H])C([H])([H])C2([H])N([H])C2([H])C1([H])[H] | -1,655.11 |
[H]N1C([H])([H])C1(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,908.14 |
[H]C([H])=C([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,846.9 |
[H]C#CC([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,566.1 |
[H]C1=C([H])N([H])C(=C1C([H])([H])[H])N([H])[H] | -1,777.55 |
[H]C1C([H])=C([H])C([H])([H])OC=1C([H])([H])[H] | -1,585.29 |
[H]C#CC1([H])OC([H])([H])C1=O | -1,212.78 |
[H]C([H])([H])C1(OC1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,849.7 |
[H]C(=O)N(OC([H])([H])[H])C([H])=C([H])[H] | -1,366.32 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -2,047.33 |
[H]C#CC([H])(N([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,625.64 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,545.47 |
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,751.53 |
[H]OC([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,600.25 |
[H]C([H])=C([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,782.46 |
[H]OC([H])([H])C1([H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,710.53 |
[H]C#CC([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,691.42 |
[H][C]([H])[N]N1C([H])([H])C(=O)C1([H])[H] | -1,296.98 |
[H]N(C([H])([H])[H])C([H])([H])C#N | -1,070.7 |
[H]C#CC([H])(O[H])C([H])([H])C([H])([H])O[H] | -1,490.91 |
[H]C([H])=C([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,714.98 |
[H]OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,995.56 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C#N | -1,660.33 |
[H]C#CC(=C([H])[H])C([H])([H])[H] | -1,157.45 |
[H]OC1(C([H])([H])C1([H])[H])C1([H])N([H])C1([H])[H] | -1,558.91 |
[H]C(=C(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,730.64 |
[H]C([H])([H])C#CC(=O)C#N | -1,167.84 |
[H]C1=NN2C([H])([H])C2([H])C1([H])[H] | -1,206.68 |
[H]N([H])C1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,916.61 |
[H]C1=NN([H])C2([H])C([H])([H])C([H])([H])C12[H] | -1,512.4 |
[H]OC([H])(C([H])([H])C([H])=C([H])[H])C([H])([H])N([H])[H] | -1,710.57 |
[H]C([H])=C([H])C#CC1([H])N([H])C1([H])[H] | -1,770.84 |
[H]N=C(C(=C([H])[H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,665.71 |
[H]C([H])=C1C([H])=C([H])C2([H])OC12[H] | -1,425.03 |
[H]C1C([H])=C(SC=1N([H])[H])N([H])[H] | -1,241.52 |
[H]C([H])([H])C1=NN=C(S1)C([H])([H])[H] | -1,400.16 |
[H][C]([H])[N]OC([H])([H])C1([H])OC1([H])[H] | -1,341.11 |
[H]C([H])([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,719.24 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,751.01 |
[H][C]([H])[N]N1C([H])([H])C1([H])C([H])=O | -1,289.21 |
[H]C#CC(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,754.54 |
[H]C1=NN([H])C([H])=C1C#N | -1,159.08 |
[H]C1=C([H])C([H])([H])C([H])([H])C(=O)N1[H] | -1,359.29 |
[H]N([H])C([H])([H])C#CC([H])([H])C([H])([H])N([H])[H] | -1,636.51 |
[H]C#CC1([H])ON=C([H])O1 | -1,070.27 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,050.47 |
[H][C]([N][N][C]([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,649.78 |
[H]N([H])C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,768.22 |
[H]N([H])C(=O)C(=O)C([H])([H])C([H])([H])[H] | -1,435.09 |
[H]OC([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,373.15 |
[H]N([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,680.42 |
[H]OC([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H] | -1,220.93 |
[H]C(=O)C(=C([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,603.19 |
[H]C1SN=C(C=1[H])C([H])([H])N([H])[H] | -1,051.63 |
[H]OC([H])(C#CC([H])=C([H])[H])C([H])([H])[H] | -1,554.79 |
[H]ON1C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,379.28 |
[H]N1C([H])([H])C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | -1,240.76 |
[H]OC(=O)C1([H])N([H])C([H])([H])C1([H])[H] | -1,407.7 |
[H]C([H])([H])C(=O)C1([H])OC1([H])[H] | -1,219.91 |
[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,837.65 |
[H]C1=NOC([H])([H])C([H])=C([H])C1([H])[H] | -1,423.05 |
[H]C([H])=C([H])C1([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,519.95 |
[H]C1=NN([H])C([H])([H])C1=C([H])C([H])([H])[H] | -1,407.22 |
[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,848 |
[H]N1N=C(C#N)C([H])([H])C1([H])[H] | -1,268.82 |
[H]C(=O)C1=C([H])SC([H])=C1[H] | -1,118.32 |
[H]C(=O)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,726.58 |
[H]C1=NN([H])C([H])([H])C([H])=C([H])C1([H])[H] | -1,509.52 |
[H]C(C#N)=C([H])N1C([H])([H])C1([H])[H] | -1,375.43 |
[H]N(C([H])([H])[H])C([H])([H])C(=O)C#N | -1,329.48 |
[H]OC([H])([H])C([H])=C([H])C(=O)N([H])[H] | -1,417.07 |
[H]O[N][C]([H])C#CC([H])=C([H])[H] | -1,560.54 |
[H]C([H])=C1C([H])([H])C([H])=C([H])C1([H])N([H])[H] | -1,651.43 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,891.76 |
[H]N=C([H])N([H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,608.25 |
[H]C(=O)C(=C([H])C#N)N([H])[H] | -1,344.87 |
[H]N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,908.05 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,918.51 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,058.35 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,995.55 |
[H]C#CC(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,679.87 |
[H][C]([H])[N][N][C]([H])C([H])([H])C#N | -1,248.43 |
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