smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC(=C([H])[H])C([H])([H])C([H])=C([H])[H] | -1,604.33 |
[H]C(=O)C(C(=O)N([H])[H])=C([H])[H] | -1,795.33 |
[H]C([H])([H])OC([H])(OC([H])([H])[H])C([H])([H])[H] | -1,486.13 |
[H]C1C(=C([H])C([H])([H])C=1C([H])([H])[H])C([H])([H])[H] | -1,791.32 |
[H]C1OC([H])([H])C([H])=C([H])C=1C([H])([H])[H] | -1,581.77 |
[H]C#CC(C(=O)O[H])=C([H])[H] | -1,239.16 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,868.2 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,921.53 |
[H]OC([H])(C(OC([H])([H])[H])=C([H])[H])C([H])([H])[H] | -1,648.63 |
[H]C1=C([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,924.91 |
[H]C1C(=NN([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,908.78 |
[H]C([H])([H])C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,909.19 |
[H]N1C([H])([H])C(=O)C1([H])C([H])([H])C([H])([H])[H] | -1,589.06 |
[H]C(=O)C(C#N)=C([H])N([H])[H] | -1,211.08 |
[H]C#CC1=C([H])C([H])=C([H])C1([H])[H] | -1,491.94 |
[H]OC([H])([H])C([H])([H])[C]([H])[N]OC([H])([H])[H] | -1,498.27 |
[H]C1C(=NOC=1C([H])([H])[H])N([H])[H] | -1,340 |
[H][C]([H])[N]OC1([H])C([H])([H])C1([H])N([H])[H] | -1,417.48 |
[H]C(=O)C([H])([H])[H] | -677.16 |
[H]C#CC(C#N)=C([H])C([H])([H])[H] | -1,520.72 |
[H]N([H])C([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -2,061.92 |
[H][N][C]([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,347.89 |
[H]C#CC(=C([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,613.92 |
[H]C(=O)C([H])=C([H])C1([H])OC1([H])[H] | -1,368.52 |
[H]N([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,629.56 |
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,857.18 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,470.79 |
[H]C1=C([H])N([H])C([H])=C1C([H])([H])N([H])[H] | -1,551.13 |
[H]C([H])=C([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,847.41 |
[H]OC1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,845.96 |
[H]C(OC([H])([H])[H])=C(C#N)C([H])([H])[H] | -1,457.85 |
[H]OC([H])(C([H])=C([H])OC([H])([H])[H])C([H])([H])[H] | -1,646.73 |
[H]N([H])N([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,278.25 |
[H]C1=NN([H])C([H])([H])C(=C([H])[H])C1([H])[H] | -1,771.69 |
[H]N=C(N([H])O[H])C1([H])C([H])([H])C1([H])[H] | -1,276.72 |
[H]C(C(=O)C([H])([H])C([H])([H])[H])=C([H])N([H])[H] | -1,609.47 |
[H]C([H])=C([H])C(=O)N([H])OC([H])([H])[H] | -1,370.39 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -2,065.77 |
[H]C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,686.22 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,318.73 |
[H]C([H])([H])C([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,549.18 |
[H]C#CC1([H])C([H])=C([H])C([H])=C1[H] | -1,482.1 |
[H]N([H])N=C1OC([H])([H])C([H])([H])C1([H])[H] | -1,450.73 |
[H]C(=C([H])C([H])(C#N)C([H])([H])[H])C([H])([H])[H] | -1,922.06 |
[H]C1([H])OC([H])([H])C([H])([H])C1=O | -1,237.65 |
[H][C]([N]C([H])([H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,504 |
[H]C(=O)C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,712.85 |
[H]OC([H])([H])C1=C([H])C([H])([H])N([H])C1([H])[H] | -1,324.54 |
[H]OC1([H])C([H])([H])C1(N([H])[H])C([H])([H])N([H])[H] | -1,588.67 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,753.91 |
[H]C([H])=C([H])C(=NOC([H])([H])[H])C([H])([H])[H] | -1,558.73 |
[H]C([H])([H])OC(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,783.7 |
[H]C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,743.6 |
[H]N=C([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,502.58 |
[H]C1=C([H])C2([H])N(C([H])([H])[H])C2([H])C1([H])[H] | -1,634.23 |
[H]N1OC2([H])C([H])([H])C2([H])C1=O | -1,249.98 |
[H]OC1C([H])=C([H])N([H])C=1C([H])([H])[H] | -1,485.27 |
[H]C1C([H])=C([H])S(=O)(=O)C=1[H] | -1,437.67 |
[H]C1=NC2([H])C([H])([H])C2([H])N1C([H])([H])[H] | -1,521.24 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,571.14 |
[H]C#CC1=N[N]S[C]1[H] | -1,448.88 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -2,046.22 |
[H][N]C1=C([H])[C]([H])ON1C([H])([H])[H] | -1,307.72 |
[H]C([H])([H])C(=NOC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,704.91 |
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,046.05 |
[H]C1([H])C(=O)C2([H])OC2([H])C1([H])[H] | -1,389.39 |
[H]C(=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -2,050.6 |
[H]C([H])=C([H])C1([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,696.05 |
[H]OC1([H])C([H])([H])C1([H])O[N][C]([H])[H] | -1,438.58 |
[H]C(=O)C1([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,508.99 |
[H]OC1([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H] | -1,636.66 |
[H][N]C1=C([H])C([H])=C([C]([H])[H])N1[H] | -1,553.4 |
[H]C(=O)C#CC(=O)N([H])[H] | -1,475.08 |
[H]C([H])([H])C([H])([H])C#CC1([H])OC1([H])[H] | -1,544.29 |
[H]C([H])=C(C([H])([H])[H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,914.62 |
[H]OC1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H] | -1,331.18 |
[H]C([H])=C([H])C(=O)N(N([H])[H])C([H])([H])[H] | -1,460.16 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,705.6 |
[H]OC([H])([H])C([H])([H])[C]([H])[N][N][C]([H])[H] | -1,493.94 |
[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,548.92 |
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,626.96 |
[H]C(OC([H])([H])[H])=C([H])C(=O)C([H])([H])[H] | -1,525.8 |
[H]C([H])([H])C(=O)C([H])([H])OC([H])([H])C([H])([H])[H] | -1,659.61 |
[H]C#CC(=C([H])[H])C([H])(O[H])C([H])([H])[H] | -1,552.63 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,567.57 |
[H]C#CC([H])([H])C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,748.32 |
[H]C#CC(=C([H])[H])C([H])=C([H])C([H])([H])[H] | -1,612.57 |
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])[N][C]([H])[H] | -1,705.76 |
[H]C1=C(C(=O)ON1[H])C([H])([H])[H] | -1,266.38 |
[H]C([H])=C([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,698.72 |
[H]C#CC1([H])OC([H])([H])C([H])=C1[H] | -1,414.42 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,910.69 |
[H]C(=O)C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,719.69 |
[H]N([H])C([H])([H])C1([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,622.4 |
[H]OC1(C([H])([H])[H])C([H])([H])C1([H])N([H])[H] | -1,422.13 |
[H]N1C(=O)C([H])([H])C([H])([H])C1=O | -1,308.59 |
[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H] | -1,795.05 |
[H]C([H])=C1OC([H])=C([H])OC1([H])[H] | -1,376.17 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,765.12 |
[H]N=C([H])N(C([H])=O)C([H])=C([H])[H] | -1,337.21 |
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