smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1=C([H])C([H])(C#N)N([H])C1([H])[H] | -1,395.68 |
[H]C([H])=C([H])C([H])([H])C(=O)OC([H])([H])[H] | -1,534.51 |
[H]N([H])C1(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,710.04 |
[H]C([H])=C([H])C#N | -768.02 |
[H]N=C(N([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H] | -1,342.26 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,928.68 |
[H]C1OC([H])([H])C(C=1[H])(C([H])([H])[H])C([H])([H])[H] | -1,722.42 |
[H]C([H])([H])N1C([H])([H])C1([H])[H] | -1,017.37 |
[H]N([H])C1([H])C([H])([H])N([H])C2([H])C([H])([H])C12[H] | -1,652.23 |
[H]N([H])C(=S)N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,249.26 |
[H]C([H])=C1C([H])=C([H])C([H])([H])C1([H])[H] | -1,490.87 |
[H]N([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,060.31 |
[H]C#CC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,683.2 |
[H]C([H])=C1OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,724.94 |
[H]C([H])=C(C#N)C1([H])C([H])([H])C1([H])[H] | -1,511.29 |
[H]OC([H])([H])C([H])([H])C([H])=C([H])[H] | -1,255.27 |
[H]C1([H])OC(=O)C2([H])C([H])([H])C12[H] | -1,407.52 |
[H]C1=NOC([H])=C1[H] | -861.62 |
[H]C#CC([H])(C(=O)N([H])[H])N([H])[H] | -1,490.47 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,630.9 |
[H]N1C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,615.54 |
[H]OC1([H])C([H])([H])N([H])C1([H])C([H])=O | -1,608.61 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])N([H])[H] | -1,426.32 |
[H][C]([N]N([H])[H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,635.47 |
[H]C1C(=O)C2([H])N(C=1[H])C2([H])[H] | -1,485.95 |
[H]C1C(=C([H])C([H])(C=1[H])N([H])[H])C([H])([H])[H] | -1,418.13 |
[H]ON=C(C#N)C([H])([H])C([H])([H])[H] | -1,313.95 |
[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,729.77 |
[H]N1C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])[H] | -1,589.11 |
[H]C([H])([H])N1C(=O)C([H])([H])C1([H])[H] | -1,311.86 |
[H]C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])C1([H])[H] | -1,712.7 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,911.07 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])C#N | -1,515.86 |
[H][C]([N]N([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,781.68 |
[H]C#CC1C([H])=NSC=1[H] | -1,785.04 |
[H]N=C(N([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,581.66 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C#N | -1,414.51 |
[H]N=C(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] | -1,602.42 |
[H]C([H])=C(C#N)C(=C([H])[H])C([H])([H])[H] | -1,351.51 |
[H]C1=NS(=O)(=O)C([H])=C1[H] | -1,239.32 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,553.16 |
[H]C([H])=C([H])C(=O)C1([H])N([H])C1([H])[H] | -1,441.36 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,738.8 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,421.68 |
[H]C1([H])OC([H])([H])C([H])([H])C([H])(O1)C([H])([H])[H] | -1,661.64 |
[H][C]([H])C([H])([C]C)C([H])([H])C([H])([H])C([H])([H])[H] | -1,415.77 |
[H]C1=NN=C([H])C1([H])C([H])([H])C([H])([H])[H] | -1,549.35 |
[H]C([H])=C([H])C1([H])OC([H])([H])C1([H])[H] | -1,401.67 |
[H]C(=O)N1C([H])=NC([H])([H])C1([H])[H] | -1,329 |
[H]C([H])([H])N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,608.8 |
[H]C([H])([H])C([H])([H])C#CC#N | -1,198.02 |
[H]C1C(=C(N([H])C=1[H])C([H])([H])[H])N([H])[H] | -1,524.55 |
[H]ON(C([H])=O)C([H])=C([H])C([H])([H])[H] | -1,381.59 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])OC([H])([H])[H] | -1,639.64 |
[H][C]([H])[N]N([H])C([H])([H])C([H])=C([H])[H] | -1,332.39 |
[H]C(=O)C([H])([H])C1([H])N([H])C1([H])[H] | -1,285.83 |
[H][C]([N]N([H])[H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,635.57 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H] | -1,716.3 |
[H]C([H])([H])OC([H])(C#N)C([H])([H])C([H])([H])[H] | -1,590.5 |
[H]C#CC1([H])C(=O)OC1([H])[H] | -1,237.66 |
[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,913.58 |
[H]C(C#N)=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,524.15 |
[H]OC([H])([H])C1=NN=C([H])C1([H])[H] | -1,376.46 |
[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,837.51 |
[H]OC1(C([H])([H])[H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,721 |
[H]C([H])=C1C([H])=C(OC1([H])[H])C([H])([H])[H] | -1,590.27 |
[H]N1C([H])([H])C2([H])N([H])C([H])([H])C2([H])C1([H])[H] | -1,611.63 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,251.26 |
[H]C#CC(=C([H])[H])C([H])([H])O[H] | -1,251.81 |
[H]C(=O)OC1([H])C([H])([H])C1([H])[H] | -1,230.4 |
[H]C([H])=C([H])C1([H])OC1([H])[H] | -1,100.59 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H] | -1,139.22 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C1([H])[H] | -1,430.64 |
[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C#N | -1,594.02 |
[H][N]C1C(=O)N([H])[C]([H])C=1[H] | -1,227.75 |
[H]C1([H])C(=O)N2C([H])([H])C2([H])C1([H])[H] | -1,588.07 |
[H]C([H])=C([H])C1([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,768.81 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])OC1([H])C([H])([H])[H] | -1,717.09 |
[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC12[H] | -1,510.24 |
[H]OC([H])(C#CC([H])([H])[H])C([H])=C([H])[H] | -1,551.17 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,662.51 |
[H]C(=O)C([H])([H])C1([H])OC1([H])[H] | -1,213.94 |
[H]C([H])=C([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,698.97 |
[H]C([H])=C(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,624.37 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,867.54 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C#N | -1,302.65 |
[H]N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,620.88 |
[H]C#CC1([H])OC1([H])C#C[H] | -1,237.38 |
[H]C1=C([H])C2([H])N([H])C2([H])C1([H])[H] | -1,348.1 |
[H]C1([H])C(=O)C([H])([H])C2([H])N1C2([H])[H] | -1,587.14 |
[H]C([H])([H])C1([H])N2C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1,723.31 |
[H]OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])N([H])[H] | -1,720.81 |
[H]C(=C1C([H])([H])C([H])=C([H])C1([H])[H])C([H])([H])[H] | -1,783.61 |
[H]C([H])=C([H])C(OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,703.97 |
[H]C#CC([H])([H])C(=C([H])[H])C([H])([H])O[H] | -1,546.75 |
[H]C([H])([H])C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,898.91 |
[H]C#CC#CC(=O)N([H])[H] | -1,460.2 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC21[H] | -1,714.78 |
[H]O[N]C([H])=C([C]([H])[H])C([H])([H])[H] | -1,267.53 |
[H]C([H])([H])C1=NOC([H])([H])C([H])([H])C1([H])[H] | -1,574.11 |
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