smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H][C]1ON=C2[C]1C([H])([H])N2[H] | -1,137.66 |
[H]C#CC([H])(C#C[H])C([H])([H])C([H])([H])[H] | -1,586.98 |
[H]C#CC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,686.1 |
[H]C#CC([H])([H])C([H])(N([H])[H])C([H])([H])O[H] | -1,568.07 |
[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,596.25 |
[H]C(=O)C([H])([H])C([H])([H])OC([H])=C([H])[H] | -1,515.32 |
[H]C(C#N)=C([H])C(=O)N([H])[H] | -1,053.25 |
[H]OC([H])([H])C1C([H])=NSC=1[H] | -1,245.87 |
[H][C]([N]N(C([H])([H])[H])C([H])([H])[H])C([H])=O | -1,435.76 |
[H]C#CC([H])=C(C([H])=O)C([H])([H])[H] | -1,426.27 |
[H]C([H])=C([H])C([H])(OC([H])([H])[H])C([H])([H])N([H])[H] | -1,708.93 |
[H]OC([H])([H])C([H])(C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,657.07 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,897.95 |
[H]O[N][C]([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,558.06 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,698.71 |
[H]OC([H])([H])C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,648 |
[H]N([H])C([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,778.39 |
[H]C1OC2([H])C([H])([H])N([H])C2([H])C=1[H] | -1,441.52 |
[H]C(=O)C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,420.96 |
[H]C1OC(=O)C([H])(C=1[H])C([H])([H])[H] | -1,412.53 |
[H]OC1([H])C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,525.05 |
[H]C([H])([H])OC1=NOC([H])([H])C1([H])[H] | -1,368.11 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,809.16 |
[H]C1=NOC([H])([H])C(O1)=C([H])[H] | -1,230.27 |
[H]OC([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,278.59 |
[H]C#CC([H])([H])C([H])=C([H])C([H])([H])N([H])[H] | -1,618.72 |
[H]C#CC(=O)C(=C([H])[H])C([H])([H])[H] | -1,423.08 |
[H]N1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])C([H])([H])[H] | -1,776.84 |
[H]OC1([H])C([H])([H])C1([H])C([H])=C([H])[H] | -1,402.93 |
[H][C](OC([H])([H])[H])C([H])=C([H])[N]N([H])[H] | -1,439.62 |
[H]C([H])=C([H])C(C#CC([H])([H])[H])=C([H])[H] | -1,615.69 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,163.14 |
[H]N=C([H])N([H])C([H])([H])C1([H])OC1([H])[H] | -1,463.2 |
[H]C(=O)N([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,446.62 |
[H]C([H])([H])C([H])(C#N)C#N | -1,105.98 |
[H][C]([H])[N]N([H])C([H])(C#N)C([H])([H])[H] | -1,378.33 |
[H]N=C([H])N([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,659.68 |
[H]N([H])C([H])([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,493.05 |
[H]ON([H])C(=NC([H])([H])[H])C([H])=C([H])[H] | -1,424.26 |
[H]OC12C([H])([H])C([H])=C([H])C1([H])C2([H])[H] | -1,578.94 |
[H]C1=C(C([H])([H])[H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,683.14 |
[H]C1=C([H])C2([H])N(C1([H])[H])C([H])([H])C2([H])[H] | -1,639.14 |
[H]C1([H])OC([H])([H])C(O1)(C([H])([H])[H])C([H])([H])[H] | -1,661.83 |
[H]N=C1N([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,538.11 |
[H]N([H])C(=O)C([H])([H])[H] | -872.88 |
[H]ON=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,584.46 |
[H]C1SN=C2C=1C([H])([H])N2[H] | -1,065.95 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,847.52 |
[H]C(=O)C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,527.89 |
[H]N([H])C([H])(C([H])([H])[H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,785.27 |
[H]N(C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,732.59 |
[H]C([H])([H])C1(OC1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,696.12 |
[H]C([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,751.18 |
[H]OC([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,786.15 |
[H]C1C(=O)N([H])C(=O)C=1[H] | -1,340.64 |
[H]C([H])=C1C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,492.6 |
[H]OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])N([H])[H] | -1,723.89 |
[H]C([H])=C([H])C([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,913.79 |
[H]C1SC(=C([H])C=1C([H])([H])[H])C([H])([H])[H] | -1,445.73 |
[H]C1=C(C([H])([H])[H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,464.53 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,764.01 |
[H]C1([H])N2C([H])([H])C3([H])C1([H])C3([H])C2([H])[H] | -1,649.74 |
[H]C(C(=O)OC([H])([H])[H])=C([H])N([H])[H] | -1,421.71 |
[H]C1=C([H])C2([H])OC1([H])OC2([H])[H] | -1,378.2 |
[H]OC([H])(C([H])([H])N([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,739.36 |
[H]N([H])S(=O)(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,227.48 |
[H]C#CC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,695.1 |
[H]C1=C([H])C([H])([H])C([H])([H])C(=O)C1([H])[H] | -1,600.93 |
[H]OC([H])(C([H])=C([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,705.28 |
[H]C([H])([H])N1OC([H])([H])C([H])([H])C1=O | -1,387.74 |
[H][C]([H])[N]OC(=O)C([H])=C([H])[H] | -1,237.81 |
[H]C([H])([H])N1C(=O)OC([H])([H])C1([H])[H] | -1,433.18 |
[H]C(=O)C1=C([H])C([H])([H])N([H])C1([H])[H] | -1,590.86 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C#N | -1,666.65 |
[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,541.73 |
[H]ON=C(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,565.37 |
[H]ON=C(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,511.72 |
[H]OC([H])([H])C1([H])OC1([H])C([H])([H])N([H])[H] | -1,513.35 |
[H]OC([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,572.81 |
[H]C1=NN=C(O1)C([H])=C([H])[H] | -1,202.77 |
[H]N1N=C(C([H])([H])[H])C([H])([H])C1=O | -1,358.28 |
[H]C1OC2(C([H])([H])[H])C([H])([H])C2([H])C=1[H] | -1,575.58 |
[H]N1C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,802.8 |
[H]OC([H])([H])C([H])([H])C(=O)C([H])=C([H])[H] | -1,524.76 |
[H]C1=C([H])C([H])(C(=O)C1([H])[H])C([H])([H])[H] | -1,600.58 |
[H]ON=C1OC([H])=C([H])C1([H])[H] | -1,183.96 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,615.68 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,717.88 |
[H]C#CC([H])(OC([H])([H])[H])C([H])([H])N([H])[H] | -1,551.09 |
[H]OC([H])(C([H])=O)C([H])([H])N([H])C([H])([H])[H] | -1,530.41 |
[H]OC([H])([H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,671.11 |
[H]N1C(=O)C([H])([H])N=C1C([H])([H])[H] | -1,374.71 |
[H]C1([H])N2C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])[H] | -1,780.38 |
[H]C1=NC([H])(C([H])([H])[H])C2([H])N1C2([H])[H] | -1,412.17 |
[H]C#CC([H])([H])C(=N[H])N([H])O[H] | -1,355.33 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,275.79 |
[H]N1N=C(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,464.47 |
[H]C#CC([H])(N([H])[N][C]([H])[H])C([H])([H])[H] | -1,472.1 |
[H]OC([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H] | -1,524.47 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,746.46 |
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