smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1=C(C(=O)N([H])C1([H])[H])C([H])([H])[H] | -1,496.52 |
[H]N(C(=O)C([H])([H])N([H])C([H])([H])[H])C([H])([H])[H] | -1,619.65 |
[H]C#CC1([H])N([H])C([H])([H])C1([H])N([H])[H] | -1,477.53 |
[H]C#CC(=O)N([H])[H] | -862.34 |
[H]C(=O)C([H])=C([H])OC([H])([H])[H] | -1,224.99 |
[H]N([H])C(=O)C([H])([H])C(=O)C([H])([H])[H] | -1,435.81 |
[H]C([H])=C([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,839.39 |
[H]C1=C(C([H])([H])[H])C2([H])N(C1([H])[H])C2([H])[H] | -1,573.2 |
[H]N1C(=O)C([H])([H])C([H])(N1[H])C([H])([H])[H] | -1,478.02 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,466.65 |
[H]N1C([H])([H])C1([H])C1([H])N([H])C1([H])[H] | -1,335.73 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,927.95 |
[H]C([H])=C([H])OC([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,707 |
[H]C(=O)C1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,507.08 |
[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C12[H] | -1,509.46 |
[H]C#CC(=O)C([H])([H])C([H])([H])O[H] | -1,363.76 |
[H]C([H])([H])C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,849.16 |
[H]C([H])=C([H])C(=C([H])[H])C([H])=C([H])C([H])([H])[H] | -1,765.39 |
[H]C([H])=C1C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,787.31 |
[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,842.53 |
[H]N([H])N([H])C(=O)C#CC([H])([H])[H] | -1,312.18 |
[H]C#CC(=NO[H])C([H])([H])[H] | -1,111.83 |
[H]N1C([H])(C([H])([H])[H])C1([H])C([H])([H])OC([H])([H])[H] | -1,706.05 |
[H]C1([H])C2=NSN=C2C1([H])[H] | -1,269.02 |
[H]C1OC([H])([H])C(C=1[H])=C([H])C([H])([H])[H] | -1,585.36 |
[H]C1=NN=C([H])C([H])=C1[H] | -1,105.67 |
[H]C(=O)N(N=C([H])[H])C([H])([H])C([H])([H])[H] | -1,463.15 |
[H]N1C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H] | -1,405.02 |
[H]N1C([H])([H])C2([H])OC([H])([H])C1([H])C2([H])[H] | -1,596.43 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])C#N | -1,356.06 |
[H]C1([H])C(=O)C([H])([H])C([H])([H])C1=O | -1,416.95 |
[H]C(OC(=O)C([H])([H])[H])=C([H])C([H])([H])[H] | -1,541.05 |
[H]C(=O)C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,654.94 |
[H]C1=NOC([H])(C([H])=C1[H])C([H])([H])[H] | -1,430.41 |
[H]C#CC(N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,761.44 |
[H]N([H])C([H])([H])C1([H])OC([H])([H])OC1([H])[H] | -1,528.82 |
[H]N([H])C1([H])C(=O)OC([H])([H])C1([H])[H] | -1,427.73 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,847.5 |
[H]N(C([H])([H])[H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,933.2 |
[H]C([H])=C([H])C(C([H])=C([H])[H])=C([H])C([H])([H])[H] | -1,763.5 |
[H]OC([H])([H])C([H])(N([H])[H])C1([H])OC1([H])[H] | -1,722.58 |
[H]C#CC1([H])C([H])([H])OC1([H])[H] | -1,244.2 |
[H]C(=O)C([H])=C([H])OC([H])=C([H])[H] | -1,378.51 |
[H]C(=O)C([H])=C([H])C([H])([H])C([H])=C([H])[H] | -1,577.93 |
[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,861.74 |
[H]C(=O)C([H])=C(C([H])=O)C([H])([H])[H] | -1,391.46 |
[H]N=C(N([H])C([H])([H])C#N)C([H])([H])[H] | -1,415.86 |
[H]C1([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1 | -1,661.16 |
[H]C([H])=C([H])C(C(=O)C([H])([H])[H])=C([H])[H] | -1,580.85 |
[H]OC12C([H])([H])N([H])C([H])([H])C1([H])C2([H])[H] | -1,582.09 |
[H]OC([H])([H])C(=C([H])C([H])=O)C([H])([H])[H] | -1,525.39 |
[H]OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,849.25 |
[H]C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])C([H])([H])[H] | -1,802.28 |
[H]C#CC([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,616.05 |
[H]OC([H])([H])C([H])(C([H])=C([H])[H])C([H])([H])O[H] | -1,648.69 |
[H]O[N]C([H])=C([H])[C]([H])C([H])=C([H])[H] | -1,421.56 |
[H][C]([N]N([H])C([H])([H])C([H])([H])[H])OC([H])([H])[H] | -1,577.57 |
[H]N=C([H])N(O[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,575.03 |
[H]ON([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,525.53 |
[H]N([H])C1([H])C([H])(N([H])[H])C1([H])C([H])([H])C([H])([H])[H] | -1,373.51 |
[H]OC1=C([H])OC(=C1[H])C([H])([H])[H] | -1,405.33 |
[H]OC1=C(C([H])=C([H])N1[H])N([H])[H] | -1,349.1 |
[H]C#CC([H])=C([H])C([H])([H])N([H])[H] | -1,324.42 |
[H]OC([H])([H])C([H])(C#N)N([H])C([H])([H])[H] | -1,464.7 |
[H]C1=NC([H])([H])C([H])=C([H])C([H])([H])N1[H] | -1,525.86 |
[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,643.43 |
[H]C([H])=C([H])C([H])([H])C(=O)N([H])[H] | -1,318.65 |
[H]C(=O)C(=C([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,576.73 |
[H]C([H])=C(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,617 |
[H]N([H])C([H])([H])C1(N([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,779.91 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C#N | -1,515.02 |
[H]C1=C([H])C([H])=C([H])C([H])=C1[H] | -1,387.27 |
[H]N(C([H])([H])[H])C1([H])C(=O)C([H])([H])C1([H])[H] | -1,585.4 |
[H]C(=O)C1([H])C([H])=NN=C1[H] | -1,189.89 |
[H][C]([N]N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,472.15 |
[H]C([H])=C([H])C([H])=C([H])[H] | -1,018.95 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,786.48 |
[H]C([H])([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,837.87 |
[H]C#CC(C([H])=O)(C([H])([H])[H])C([H])([H])[H] | -1,557.98 |
[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])=C([H])[H] | -1,650.58 |
[H]C([H])([H])C#CC(=O)C([H])([H])[H] | -1,275.89 |
[H]C([H])([H])ON1C(=O)C([H])([H])C1([H])[H] | -1,366.32 |
[H]C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,249.87 |
[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,761.22 |
[H]C([H])([H])N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,902.25 |
[H]C(=O)N([H])C(OC([H])([H])[H])=C([H])[H] | -1,406.54 |
[H]N1C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,649.76 |
[H]C(=O)C1([H])OC1([H])C([H])=C([H])[H] | -1,361.71 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,712.3 |
[H]C([H])=C([H])C(=O)N1C([H])([H])C1([H])[H] | -1,443.43 |
[H]C#CC(OC([H])([H])[H])=C([H])[H] | -1,247.46 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C#N | -1,776.13 |
[H][C]([N]N(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[H] | -1,569.24 |
[H]C([H])([H])C12N(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H] | -1,784.42 |
[H]C#CC([H])([H])C([H])([H])OC([H])([H])[H] | -1,387.01 |
[H]OC([H])([H])C([H])=C([H])C1([H])OC1([H])[H] | -1,494.43 |
[H]C([H])=C([H])C1([H])C([H])([H])OC1([H])[H] | -1,397.5 |
[H]OC([H])([H])C([H])([H])C([H])(C([H])=O)C([H])([H])[H] | -1,662.36 |
[H]C(=O)C(C#N)=C([H])[H] | -1,029.4 |
[H][C]([N]N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,781.51 |
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