smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C([H])=C([H])N1C(=O)C([H])([H])C1([H])[H] | -1,471.71 |
[H][C]([H])[N]N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,480.12 |
[H]C1=N[N]O[C]1C([H])=C([H])[H] | -1,178.37 |
[H]C1C(=O)C([H])([H])N([H])C([H])([H])C=1[H] | -1,231.52 |
[H][C]([N]N([H])[H])C([H])([H])C#CC([H])([H])[H] | -1,482.9 |
[H]C([H])([H])C(=O)N1C([H])([H])C1([H])[H] | -1,286.23 |
[H]OC([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,723.84 |
[H]C1=NC([H])(C(=C([H])[H])N1[H])C([H])([H])[H] | -1,405.81 |
[H]N1C([H])([H])C([H])(C#N)C1([H])[H] | -1,221.45 |
[H]C(C#N)=C([H])C1([H])N([H])C1([H])[H] | -1,378.45 |
[H]C([H])([H])C([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,725.41 |
[H]C([H])=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,610.2 |
[H]C([H])=C([H])C#CC([H])([H])[H] | -1,163.19 |
[H]C([H])=C([H])C1=C([H])C([H])([H])N([H])C1([H])[H] | -1,791.98 |
[H]N1C([H])([H])C(=O)C1([H])C#N | -1,453.26 |
[H]N1C2([H])C([H])([H])OC([H])([H])C12[H] | -1,280.77 |
[H]C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,416.89 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,707.17 |
[H]OC1([H])C([H])(C([H])=C([H])[H])C1([H])C([H])([H])[H] | -1,699.28 |
[H]C#CC(=O)N1C([H])([H])C1([H])[H] | -1,549.69 |
[H]C1=NN([H])C([H])=C1OC([H])([H])[H] | -1,338.4 |
[H]OC([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,787.98 |
[H]C1([H])OC1([H])C1([H])C([H])([H])C1([H])[H] | -1,396.44 |
[H]N=C(OC([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,601.04 |
[H]C1=NN=C([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,660.1 |
[H]C([H])=C([H])OC1([H])C([H])([H])C1([H])[H] | -1,399.39 |
[H]N1C2([H])C(=O)C([H])([H])C1([H])C2([H])[H] | -1,583.85 |
[H]C([H])([H])C1(C([H])([H])C1([H])[H])C1([H])OC1([H])[H] | -1,693.59 |
[H]OC12C([H])([H])N([H])C([H])(C1([H])[H])C2([H])[H] | -1,446.35 |
[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,894.91 |
[H]C(=O)N([H])C([H])(C#N)C([H])([H])[H] | -1,356.95 |
[H]C#CC1(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,411.7 |
[H][C]([H])C(=C([H])[N]N([H])C([H])([H])[H])C([H])([H])[H] | -1,638.11 |
[H]C([H])([H])N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,754.39 |
[H]OC([H])([H])C([H])(C#CC([H])([H])[H])O[H] | -1,500.81 |
[H]OC([H])(C([H])=O)C1([H])N([H])C1([H])[H] | -1,514.83 |
[H]N([H])C1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,468.38 |
[H]ON=C1C([H])=C([H])N([H])C1([H])[H] | -1,318.24 |
[H]C#CC([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,460.05 |
[H]N([H])C([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,855.07 |
[H]C#CC([H])([H])C(=O)OC([H])([H])[H] | -1,376.32 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,909.13 |
[H]C1=C([H])C([H])(N([H])[H])C([H])(C([H])([H])[H])C1([H])[H] | -1,336.97 |
[H]C#CC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,744.57 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,615.87 |
[H][C]([N]OC([H])([H])[H])OC([H])([H])C([H])([H])[H] | -1,496.89 |
[H]C([H])([H])N1C([H])(C#N)C1([H])C([H])([H])[H] | -1,405.32 |
[H]C([H])=C([H])C(=NN([H])[H])C([H])=C([H])[H] | -1,497.53 |
[H]O[N][C]([H])C([H])([H])C1([H])OC1([H])[H] | -1,649.12 |
[H]C(C([H])=C(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,915.63 |
[H]C([H])([H])C([H])(C#N)C1([H])C([H])([H])C1([H])[H] | -1,654.27 |
[H]C1([H])C2([H])OC1([H])C1([H])OC21[H] | -1,325.68 |
[H]C1=NC([H])([H])C2(N1C2([H])[H])C([H])([H])[H] | -1,520.69 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,055.72 |
[H]C(=O)N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,583.64 |
[H]C1=C([H])C([H])(OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,719.94 |
[H]C#CC(OC([H])=C([H])[H])=C([H])[H] | -1,401.02 |
[H][C]([N]N([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,631.65 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])=O)C([H])([H])[H] | -1,663.05 |
[H]C([H])([H])OC([H])([H])C([H])([H])C#N | -1,296.55 |
[H]C(=O)C(=C([H])[H])C([H])([H])C([H])=C([H])[H] | -1,576.85 |
[H]N1C([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,785.25 |
[H]C#CC([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,605.88 |
[H]C1C([H])=C(N([H])[H])N(C=1[H])C([H])([H])[H] | -1,547.56 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])=C([H])[H] | -1,700.23 |
[H][N]C1=C([H])[C]([H])C([H])([H])C([H])([H])N1[H] | -1,544.93 |
[H]N([H])C12C([H])([H])OC([H])(C1([H])[H])C2([H])[H] | -1,567.55 |
[H][C]([H])[N]N([H])C(=O)C([H])=C([H])[H] | -1,327.09 |
[H]C([H])=C1C([H])=C([H])OC1([H])[H] | -1,287.92 |
[H]C1OC([H])([H])C2([H])C([H])([H])C2([H])C=1[H] | -1,578.53 |
[H]C([H])=C([H])C(=O)C([H])([H])N([H])C([H])([H])[H] | -1,586.38 |
[H]N1N=C(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,772.84 |
[H]C([H])=C1C([H])([H])OC2([H])C([H])([H])C12[H] | -1,567.33 |
[H]C(=O)N1OC([H])([H])C([H])=C1[H] | -1,465.91 |
[H]OC(=O)C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,541.82 |
[H]C1=NSN=C1C([H])([H])C([H])([H])[H] | -1,158.39 |
[H]C#CC([H])(N([H])[H])C([H])([H])OC([H])([H])[H] | -1,553.07 |
[H]C#CC([H])(N([H])[H])C([H])([H])O[H] | -1,265.94 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,660.47 |
[H]OC1=C([H])C([H])=C([H])N1O[H] | -1,740.7 |
[H]OC([H])([H])C(C([H])=C([H])[H])=C([H])C([H])([H])[H] | -1,708.98 |
[H]C(=O)C1=NC([H])([H])C([H])([H])N1[H] | -1,236.15 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,718.74 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,622.97 |
[H]N=C(N(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,576.73 |
[H]C([H])([H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,897.8 |
[H]N1C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,919.7 |
[H]C1=NC([H])(C([H])=C([H])N1[H])C([H])([H])[H] | -1,020.97 |
[H]N(C([H])([H])C#N)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,667.3 |
[H]N([H])C([H])([H])C1(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,566.63 |
[H][N]C1=C([H])[C](C([H])([H])[H])C([H])([H])N1[H] | -1,788.78 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H] | -1,921.33 |
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,860.52 |
[H]C(=O)OC([H])([H])C1([H])N([H])C1([H])[H] | -1,403.59 |
[H]OC1(C([H])([H])[H])C([H])([H])N([H])C1([H])C([H])([H])[H] | -1,718.77 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,914.18 |
[H]C(=C([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] | -1,617.73 |
[H]C#CC([H])([H])C(=O)N([H])N([H])[H] | -1,163.8 |
[H][C]([N]C([H])([H])[H])N(OC([H])([H])[H])C([H])([H])[H] | -1,557.08 |
[H]C(=O)C([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,726.23 |
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