smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC1(O[H])C([H])([H])C([H])([H])C1([H])[H] | -1,546.45 |
[H]C#CC([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,761.46 |
[H]C#CC(=N[H])N([H])C([H])([H])C([H])([H])[H] | -1,503.76 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,904.2 |
[H][C]([N]N1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,625.29 |
[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,920.8 |
[H]C(=O)N([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,399.78 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C#N | -1,361.02 |
[H]C1=NC2([H])C([H])([H])C2(N1[H])C([H])([H])[H] | -1,529.06 |
[H]C1=NN([H])C2([H])C([H])([H])OC12[H] | -1,306.5 |
[H]OC([H])([H])C1C([H])=C([H])N([H])C=1[H] | -1,189.55 |
[H]N=C(C#CC([H])([H])O[H])N([H])[H] | -1,937.43 |
[H]C1=NOC([H])(C([H])([H])[H])C1([H])[H] | -1,280.19 |
[H]C([H])([H])OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,839.08 |
[H]C1OC([H])(C([H])([H])[H])C([H])([H])C=1[H] | -1,427.91 |
[H]N1C([H])([H])C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,608.52 |
[H][C]([N]OC([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,485.73 |
[H]N1C([H])([H])C1([H])C1(OC1([H])[H])C([H])([H])[H] | -1,562.89 |
[H]C(=O)OC([H])([H])C#CC([H])([H])[H] | -1,378.22 |
[H]OC1(C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,848.81 |
[H]C([H])=C([H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,723.22 |
[H]N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,907.16 |
[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,786.83 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,777.44 |
[H]C(=O)C#CC1([H])C([H])([H])C1([H])[H] | -1,418.45 |
[H]C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,253.18 |
[H]OC([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,662.2 |
[H]C1=C([H])C([H])([H])C([H])=C1C([H])([H])C([H])([H])[H] | -1,789.02 |
[H]C1=NOC([H])=C1C#N | -1,061.53 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,544.61 |
[H]OC1([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H] | -1,319.61 |
[H]C#CC(=O)C([H])=C([H])N([H])[H] | -1,718.79 |
[H]C#CC([H])([H])N([H])[N][C]([H])[H] | -1,174.42 |
[H]C([H])([H])OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,837.12 |
[H]C([H])([H])C(N1C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,906.36 |
[H]C([H])=C([H])C([H])([H])N([H])[H] | -1,028.25 |
[H]OC1([H])C([H])(N([H])[H])C1(O[H])C([H])([H])[H] | -1,519.3 |
[H]N1C2([H])C([H])([H])OC([H])([H])C1([H])C2([H])[H] | -1,570.9 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,325.94 |
[H]N1C([H])([H])C([H])(C1([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,779.6 |
[H]C#CC(C#N)(O[H])C([H])([H])[H] | -1,291.9 |
[H]C1=C(C([H])([H])[H])C([H])([H])N2C([H])([H])C12[H] | -1,643.68 |
[H]C1=NOC([H])(C1([H])[H])C([H])([H])N([H])[H] | -1,445.63 |
[H][N][C]([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,678.31 |
[H]ON=C(C([H])=C([H])[H])C([H])([H])O[H] | -1,505.72 |
[H]C1=NN(C([H])=C1C([H])([H])[H])C([H])([H])[H] | -1,634.2 |
[H]C([H])=C(C([H])=C([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,919.2 |
[H]N([H])C(=S)N([H])C1([H])C([H])([H])C1([H])[H] | -1,295.01 |
[H]OC([H])(C([H])([H])[H])C([H])([H])[C]([H])[N]N([H])[H] | -1,585.99 |
[H]C#CC#CC([H])(N([H])[H])C([H])([H])[H] | -1,458.09 |
[H]N(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,732.12 |
[H]C1=NOC([H])([H])C1=C([H])[H] | -1,137.56 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,048.73 |
[H]C(=O)N(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,605.74 |
[H]C#CC([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,605.23 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,919.28 |
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,928.18 |
[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,846.98 |
[H]N1C([H])([H])C([H])([H])C1(C#N)C([H])([H])[H] | -1,557.15 |
[H]C([H])([H])C1(C#N)C([H])([H])C([H])([H])C1([H])[H] | -1,655.45 |
[H]C([H])=C(C#N)C1([H])OC1([H])[H] | -1,301.69 |
[H]N([H])C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,713.86 |
[H]C([H])([H])C([H])([H])C([H])([H])C(C)(C)C([H])([H])[H] | -1,073.94 |
[H][C]([N]OC([H])([H])C#N)C([H])([H])[H] | -1,302.59 |
[H]C(=NC([H])([H])[H])N1C([H])([H])C1([H])[H] | -1,340.55 |
[H]C([H])=C1OC([H])=C([H])C1([H])C([H])([H])[H] | -1,584.85 |
[H]N1C2([H])C([H])([H])C3([H])C1([H])C3([H])C2([H])[H] | -1,659.75 |
[H]C([H])=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,751.69 |
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,564.2 |
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,794.58 |
[H]C1=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,331.79 |
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,059.13 |
[H]C(=O)N([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,597.39 |
[H]OC([H])([H])C([H])([H])C([H])([H])C(=O)N([H])[H] | -1,287.52 |
[H]C([H])=C([H])N(C(=O)N([H])[H])C([H])([H])[H] | -1,493.39 |
[H]C(=O)C(=O)C([H])([H])C([H])=C([H])[H] | -1,385.72 |
[H]C(=C(C#N)OC([H])([H])[H])N([H])[H] | -1,329.62 |
[H][C]([N]N([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,632.5 |
[H]C(=C(C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,625.89 |
[H]C#CC(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,563.95 |
[H]C(=C([H])C1([H])C([H])([H])C1([H])N([H])[H])C([H])([H])[H] | -1,623.49 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,623.91 |
[H]C1=C(OC([H])([H])C1([H])N([H])[H])C([H])([H])[H] | -1,599.82 |
[H]C#CC([H])([H])C([H])(C#N)C([H])([H])[H] | -1,367.03 |
[H]C([H])=C([H])C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,910.54 |
[H]C1([H])OC2([H])C([H])([H])C2(O1)C([H])([H])[H] | -1,507.13 |
[H]C1=C([H])C([H])(N([H])[H])C([H])([H])OC1([H])[H] | -1,588.78 |
[H]ON=C(C([H])([H])O[H])C([H])([H])C([H])([H])[H] | -1,508.09 |
[H]OC(=O)C(=C([H])[H])C([H])([H])N([H])[H] | -1,562.49 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,761.19 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -2,046.26 |
[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -2,045.72 |
[H]C1OC2([H])C([H])([H])C2([H])C=1[H] | -1,274.65 |
[H]OC([H])([H])C(=C([H])OC([H])([H])[H])C([H])([H])[H] | -1,646.08 |
[H]O[N][C]([H])C([H])([H])C(=O)C([H])([H])[H] | -1,380.87 |
[H]OC([H])([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,860.47 |
[H]C([H])=C([H])OC([H])([H])C1([H])N([H])C1([H])[H] | -1,565.33 |
[H]OC1([H])C([H])(N([H])[H])C1([H])C([H])([H])C([H])([H])[H] | -1,716.28 |
[H]OC1([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H] | -1,642.5 |
[H]C#CC([H])([H])C([H])([H])C([H])=O | -1,265.45 |
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