smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N([H])C1([H])C([H])([H])C([H])([H])C2([H])OC21[H] | -1,584.1 |
[H][C]([H])C(=C([H])[N]N([H])[H])C([H])([H])[H] | -1,343.55 |
[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])N([H])[H] | -1,599.61 |
[H]C1=C([H])C2(OC1([H])C2([H])[H])C([H])([H])[H] | -1,547.79 |
[H]OC([H])([H])C([H])(O[H])C(=C([H])[H])C([H])([H])[H] | -1,652.52 |
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,516.96 |
[H]C([H])(C#N)C([H])([H])C([H])([H])C#N | -1,410.47 |
[H]OC([H])(C([H])=C([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,723.01 |
[H]N1C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,323.87 |
[H]OC([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,573.02 |
[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,915.62 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,898.16 |
[H]C1OC([H])([H])C([H])=C(C=1[H])C([H])([H])[H] | -1,583.76 |
[H]C#CC(=O)C([H])([H])C([H])([H])[H] | -1,267.12 |
[H]N([H])C(=O)C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,632.27 |
[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])=C([H])[H] | -1,579.68 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H] | -1,728.29 |
[H]C(=O)C([H])(C([H])=O)C([H])=C([H])[H] | -1,380.83 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,455.85 |
[H]N([H])C(=S)N1C([H])([H])C([H])([H])C1([H])[H] | -1,543.25 |
[H]C#CC([H])=C([H])C#CC([H])([H])[H] | -1,458.78 |
[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,548.78 |
[H]C([H])=C(C#N)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,801.73 |
[H][C]([N]N([H])C([H])([H])C([H])([H])[H])C([H])=O | -1,451.77 |
[H]N(C(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,608.18 |
[H]OC([H])([H])C#CC([H])([H])C([H])=O | -1,361.25 |
[H]C1=NN([H])C([H])([H])C2([H])OC12[H] | -1,299.08 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,618.53 |
[H]C1=C(C(=O)SN1[H])C([H])([H])[H] | -1,447.47 |
[H]C1SC([H])=C2C=1C([H])([H])C2([H])[H] | -1,148.41 |
[H]C1=NN([H])C([H])([H])C(O1)=C([H])[H] | -1,319.39 |
[H]C#CC(=C([H])C([H])=O)C([H])([H])[H] | -1,423.74 |
[H]C(=O)C([H])=C(OC([H])([H])[H])N([H])[H] | -1,404.09 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,664.28 |
[H]OC([H])([H])C#CC([H])([H])N([H])C([H])([H])[H] | -1,557.43 |
[H]C1([H])OC1([H])[H] | -653.44 |
[H]C#CC([H])([H])C([H])=C([H])OC([H])([H])[H] | -1,542.93 |
[H]N=C(C#N)N([H])C([H])([H])C([H])([H])[H] | -1,410.34 |
[H]N([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,063.64 |
[H]C([H])=C([H])C([H])=C([H])C(=C([H])[H])C([H])([H])[H] | -1,773.29 |
[H]C(=O)N([H])C(=O)C([H])([H])C([H])([H])[H] | -1,438.99 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,050.74 |
[H]N1C([H])(C#CC([H])([H])[H])C1([H])C([H])([H])[H] | -1,766.74 |
[H]OC([H])(C#N)C([H])([H])C([H])([H])[H] | -1,304.14 |
[H][C](C(=C([H])[N]N([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,645.53 |
[H][C]([N]C([H])([H])[H])N([H])C(=O)C([H])([H])[H] | -1,494.2 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,472.02 |
[H]OC([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,412.16 |
[H]N(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] | -1,464.53 |
[H]C(=C([H])C([H])([H])C1([H])OC1([H])[H])C([H])([H])[H] | -1,699.15 |
[H]OC1([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,685.56 |
[H]N(C([H])([H])[H])C([H])([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,780.39 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,907.53 |
[H][C]([H])C1OC([H])([H])[C](C=1[H])C([H])([H])[H] | -1,590.78 |
[H]N([H])C([H])([H])C#CC([H])([H])N([H])[H] | -1,337.98 |
[H]C([H])([H])N(C([H])([H])[H])C([H])(C#N)C([H])([H])[H] | -1,656.71 |
[H][C]([H])[N]N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,640.23 |
[H]C1=NSC([H])=C1C([H])=C([H])[H] | -1,014.79 |
[H]C([H])=C([H])C([H])(C#N)N([H])C([H])([H])[H] | -1,517.35 |
[H]C([H])=C(C(=O)C#N)C([H])([H])[H] | -1,327.04 |
[H]C#CC(=NC([H])([H])[H])N([H])O[H] | -1,263.4 |
[H]C#CC([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,458.99 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,626.55 |
[H]C(=C([H])C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])[H] | -1,841.25 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C#N | -1,314.55 |
[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H] | -1,692.04 |
[H]OC1(C([H])([H])N([H])[H])C([H])([H])C1([H])N([H])[H] | -1,590.17 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H] | -1,406.71 |
[H][C]([N]C([H])([H])C([H])([H])[H])N([H])C([H])([H])C([H])([H])[H] | -1,801.31 |
[H]C([H])=C([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,762.7 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C#N | -1,361.68 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,255.41 |
[H]C(=O)C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,423.14 |
[H]OC([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H] | -1,648.94 |
[H]O[N][C]([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,505.79 |
[H]N1C([H])([H])C2([H])OC2([H])C1([H])C([H])([H])[H] | -1,581.72 |
[H]C1([H])OC2([H])C([H])([H])N(C1([H])[H])C2([H])[H] | -1,564.22 |
[H]C#CC([H])([H])C([H])([H])OC([H])=O | -1,374.26 |
[H]C#CC([H])=C([H])C(=O)C([H])([H])[H] | -1,428.68 |
[H]N1C([H])([H])C1([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,783.89 |
[H]OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,685.55 |
[H]C1SC(=NC([H])([H])[H])N([H])C=1[H] | -1,425.7 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,928.85 |
[H]C1=NN2C([H])([H])C2([H])C1=O | -1,301.34 |
[H]C([H])=C(C(=NN([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,640.96 |
[H]N([H])C1([H])C([H])([H])C1([H])[H] | -1,029.75 |
[H]OC(=O)C#CC([H])([H])N([H])[H] | -1,482.38 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,749.36 |
[H]C([H])=C1C(=O)OC([H])=C1[H] | -1,273.69 |
[H]N(C(=S)N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,359.78 |
[H]OC([H])(C([H])([H])[H])C([H])([H])O[N][C]([H])[H] | -1,497.64 |
[H]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,986.42 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,777.96 |
[H]N1OC([H])([H])C([H])([H])C([H])([H])C1=O | -1,283.02 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,518.39 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,787.86 |
[H]C1=C(C#N)C([H])([H])C([H])([H])N1[H] | -1,411.09 |
[H]C#CC([H])(O[H])C([H])([H])OC([H])([H])[H] | -1,482.07 |
[H]N(C(=O)C([H])([H])[H])N1C([H])([H])C1([H])[H] | -1,449.87 |
[H]OC1([H])C([H])([H])N([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,735.31 |
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