smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H] | -1,552.43 |
[H]C#CC1([H])N(C([H])([H])[H])C1([H])[H] | -1,309.73 |
[H]C([H])=C([H])C([H])([H])C(=O)N([H])N([H])[H] | -1,161.48 |
[H]C1=NOC([H])([H])C1=C([H])N([H])[H] | -1,312.18 |
[H]C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,720.75 |
[H]C#CC1([H])C([H])=C([H])C([H])([H])N1[H] | -1,374.88 |
[H]OC([H])=C1C([H])=NN=C1[H] | -1,457.06 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -2,047.12 |
[H]OC([H])(C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,733.32 |
[H]N([H])C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,626.77 |
[H]C([H])=C1OC([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,595.56 |
[H]C#CC([H])([H])C([H])([H])C(=O)N([H])[H] | -1,226.76 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,849.57 |
[H][C]([H])C1OC([H])=C([H])C=1[C]([H])[H] | -1,447.61 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C#N | -1,454.41 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,786.48 |
[H]N([H])C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,716.78 |
[HH].[HH] | -1,330.8 |
[H]N1C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,748.95 |
[H][C]([H])C([H])=C([H])[N]OC([H])=O | -1,240.08 |
[H]C1=NSC(C#N)=C1[H] | -1,049.76 |
[H]C([H])=C([H])C([H])(C#CC([H])([H])[H])N([H])[H] | -1,621.59 |
[H]C([H])([H])C([H])([H])S(=O)(=O)C#N | -1,435.8 |
[H]N([H])C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H] | -1,651.96 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,782.01 |
[H]C1([H])ON=C(C#N)C1([H])[H] | -1,180.16 |
[H]N([H])N=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,784.87 |
[H]C([H])([H])C1=NOC([H])([H])C1([H])[H] | -1,282.77 |
[H]C(=C([H])C([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,843.18 |
[H]C([H])=C([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,469.62 |
[H]C([H])([H])C(=O)N1C([H])([H])C1([H])C([H])([H])[H] | -1,585.81 |
[H]C(=C([H])C1([H])N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,617.09 |
[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,651.98 |
[H]C1([H])C([H])([H])C1([H])C#N | -1,063.44 |
[H]C#CC(=O)C([H])(O[H])C([H])([H])[H] | -1,366.65 |
[H]OC1(C([H])=O)C([H])([H])N([H])C1([H])[H] | -1,379.69 |
[H]C(C#N)=C([H])N([H])[H] | -949.91 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,844.66 |
[H]ON=C(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,425.63 |
[H]C([H])([H])OC1([H])C([H])([H])OC1([H])[H] | -1,335.86 |
[H]O[N]C([H])=C([H])[C]([H])[H] | -972.64 |
[H]C1OC(=C([H])C=1N([H])[H])C([H])([H])[H] | -1,475.85 |
[H]N1C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,805.48 |
[H]ON=C(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,384.91 |
[H]C(=C1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,924.31 |
[H]ON([H])C(=NC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,576.99 |
[H]OC(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,685.76 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,853.29 |
[H]C(OC([H])([H])[H])=C([H])C1([H])OC1([H])[H] | -1,489.8 |
[H]ON([H])[C]([H])C([H])=C([H])[N]C([H])([H])[H] | -1,428.17 |
[H]OC([H])([H])C(=O)C1([H])N([H])C1([H])[H] | -1,247.03 |
[H]N=C(C#CC([H])=C([H])[H])N([H])[H] | -1,371.8 |
[H]C([H])=C([H])C1OC([H])([H])OC=1[H] | -1,376.47 |
[H]OC([H])([H])C([H])=C([H])C#CC([H])([H])[H] | -1,558.15 |
[H]C([H])=C(OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,846.88 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,915.81 |
[H]C([H])=C([H])C#CC1([H])OC1([H])[H] | -1,401.23 |
[H]C1SC(C#N)=C([H])C=1[H] | -1,180.52 |
[H]OC(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,306.83 |
[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H] | -1,909.19 |
[H]ON=C1C([H])=C([H])C([H])=C1[H] | -1,445.43 |
[H]N=C(C(=C([H])[H])C([H])([H])O[H])N([H])[H] | -1,312.26 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,623.94 |
[H]C(=O)C([H])=C([H])C(=O)N([H])[H] | -1,285.6 |
[H]C1([H])OC([H])([H])C([H])(O1)C([H])([H])[H] | -1,363.65 |
[H]C(=O)C(=O)C(=C([H])[H])C([H])([H])[H] | -1,387.21 |
[H]C([H])=C1N([H])C(=O)N([H])C1([H])[H] | -1,374.58 |
[H]C#CC1=N[N]O[C]1[H] | -1,017.04 |
[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,619.05 |
[H]N=C1N([H])C(=O)C([H])([H])C1([H])[H] | -1,377.94 |
[H]C1=C([H])C([H])([H])C([H])=C([H])C1([H])[H] | -1,491.18 |
[H][C]([N]N([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,779.47 |
[H]C1([H])OC2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H] | -1,707.66 |
[H]C1=C([H])C([H])([H])C([H])(C#N)C1([H])[H] | -1,533.39 |
[H]C(=C([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,624.58 |
[H]C1([H])C([H])([H])C2([H])OC1([H])C([H])([H])C2([H])[H] | -1,735.24 |
[H]N1C2([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H] | -1,776.26 |
[H]C1([H])C([H])([H])C1([H])[H] | -860.33 |
[H]C#CC([H])([H])C([H])(O[H])C([H])([H])[H] | -1,397.35 |
[H]OC1([H])C2([H])ON=C([H])C12[H] | -1,568.38 |
[H]C#CS(=O)(=O)C([H])([H])[H] | -944.51 |
[H]O[N][C]([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,558.52 |
[H]N([H])C1([H])C([H])([H])C1([H])C#CC([H])([H])[H] | -1,769.53 |
[H]C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,696.76 |
[H]N1C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,311.6 |
[H]C1OC([H])(OC([H])([H])C=1[H])C([H])([H])[H] | -1,525.9 |
[H]C#CC1([H])N([H])C1([H])[H] | -1,018.13 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,898.25 |
[H]C1=C(OC([H])([H])C1([H])[H])C([H])([H])N([H])[H] | -1,594.53 |
[H]C([H])=C([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,702.2 |
[H]C1ON=C(C=1[H])C([H])([H])[H] | -1,162.86 |
[H]C#CC(C([H])=C([H])[H])(N([H])[H])C([H])([H])[H] | -1,617.42 |
[H]C#C[C]([N][H])N1C([H])([H])C1([H])[H] | -1,341.96 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,552.42 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,550.44 |
[H]C([H])([H])C#CC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,749.12 |
[H]C1([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H] | -1,716.33 |
[H]C1=NOC([H])([H])C([H])(O1)C([H])([H])[H] | -1,374.99 |
[H]C(=O)C([H])([H])N1C([H])([H])C1([H])[H] | -1,277.49 |
[H]N([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,732.85 |
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