smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC1([H])C(=O)N([H])C([H])([H])C1([H])[H] | -1,738.28 |
[H]C([H])=C1N([H])C(=O)C([H])([H])C1([H])[H] | -1,496.1 |
[H]C([H])=C([H])OC([H])=C([H])C([H])([H])[H] | -1,408.02 |
[H]C1OC(=C([H])C=1[H])C([H])([H])[H] | -1,307.56 |
[H]C([H])([H])OC([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,781.97 |
[H]C(C#N)=C([H])C([H])=C([H])C([H])([H])[H] | -1,922.87 |
[H]C([H])=C([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,909.98 |
[H]C1=NOC([H])([H])C([H])=C([H])N1[H] | -1,304.21 |
[H][C]([H])[N]N1C([H])([H])C([H])([H])C1([H])[H] | -1,325.03 |
[H]C([H])=C1OC([H])([H])OC([H])([H])C1([H])[H] | -1,521.3 |
[H]C(=O)C(OC([H])([H])[H])=C([H])N([H])[H] | -1,394.93 |
[H]N1C([H])([H])C1([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,784.3 |
[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,984.66 |
[H]ON=C(C([H])=O)C([H])([H])C([H])([H])[H] | -1,375.68 |
[H]N1C([H])([H])C([H])([H])C([H])(C1([H])[H])C([H])([H])C([H])([H])[H] | -1,630.52 |
[H]C1C(=O)N([H])N(C=1[H])C([H])([H])[H] | -1,343.04 |
[H]C(=O)C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,418.48 |
[H]C#CC1([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,608.5 |
[H]N1C(=O)OC([H])([H])C([H])([H])C1([H])[H] | -1,198.32 |
[H]OC1([H])C([H])([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,714.18 |
[H]ON([H])[C]([H])[N]C([H])(C([H])([H])[H])C([H])([H])[H] | -1,574.25 |
[H]C1OC([H])=C([H])OC=1[H] | -1,076.78 |
[H]C([H])([H])ON=C(OC([H])([H])[H])C([H])([H])[H] | -1,499.73 |
[H]C1=C(N([H])C(=O)C1([H])[H])C([H])([H])[H] | -1,495.37 |
[H]OC1([H])C(=O)N(C([H])([H])[H])C1([H])[H] | -1,406.99 |
[H]C([H])=C([H])C1SC([H])=C([H])C=1[H] | -1,302.5 |
[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])O1 | -1,365.17 |
[H]C1OC2([H])C([H])([H])C2([H])C([H])([H])C=1[H] | -1,530.54 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N | -1,605.31 |
[H]C#CC(=O)C1([H])N([H])C1([H])[H] | -1,282.06 |
[H]C1=C(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H] | -1,724.44 |
[H]N=C([H])N(C([H])=C([H])[H])C([H])=C([H])[H] | -1,515.35 |
[H]C([H])([H])C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,908.02 |
[H]C([H])=C([H])C([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,904.01 |
[H]N([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,916.82 |
[H]N([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,611.86 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1=O | -1,537.92 |
[H]C(=O)C(=C([H])[H])C([H])([H])OC([H])([H])[H] | -1,513.04 |
[H]C(=C([H])C([H])([H])N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,763.88 |
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,271.12 |
[H]C([H])=C(C#CC([H])([H])[H])C([H])([H])[H] | -1,460.11 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,645.18 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,551.13 |
[H]C([H])([H])C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,552.94 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,905.12 |
[H]N1C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,482.8 |
[H]N1C([H])([H])C2([H])C([H])([H])C2(N([H])[H])C1([H])[H] | -1,657.13 |
[H]C#CC(O[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,561 |
[H][C]([H])[N][N][C]([H])C([H])([H])OC([H])([H])[H] | -1,431.06 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,860.3 |
[H]C(=O)N1C([H])([H])C1([H])C([H])=C([H])[H] | -1,435.86 |
[H]C1OC([H])([H])C([H])([H])C([H])([H])C=1C([H])([H])[H] | -1,727.47 |
[H]C(=O)C(=C([H])[H])C([H])([H])[H] | -1,131.64 |
[H][C]([N]N([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,632.05 |
[H]C([H])([H])C#CC(=O)OC([H])([H])[H] | -1,381.23 |
[H]C([H])=C([H])C(=O)OC([H])([H])[H] | -1,240.04 |
[H]C1=NN=C([H])C1([H])OC([H])([H])[H] | -1,302.69 |
[H]C#CC([H])([H])C([H])(O[H])C([H])=O | -1,363.72 |
[H][C]([H])[N]OC([H])([H])C(=O)C([H])([H])[H] | -1,366.19 |
[H]N([H])C1([H])C([H])([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,916.19 |
[H][C]([H])C([H])=C([H])[N]N1C([H])([H])C1([H])[H] | -1,484.14 |
[H]OC([H])([H])C1=C([H])C([H])=C([H])N1[H] | -1,793.67 |
[H]C1([H])OC1([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,554.03 |
[H]C1=NOC(OC([H])([H])[H])=C1[H] | -1,251.77 |
[H]C([H])([H])C1(OC([H])([H])C([H])([H])O1)C([H])([H])[H] | -1,664.97 |
[H]C#CC([H])=C([H])C(=O)N([H])[H] | -1,314.1 |
[H]C1=C([H])C([H])([H])N([H])C(=S)N1[H] | -1,553.26 |
[H]C(OC([H])([H])[H])=C([H])C(=O)N([H])[H] | -1,416.48 |
[H]N1C([H])([H])C1([H])C#N | -925.91 |
[H]C(=O)N([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,476.05 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,797.46 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,745.69 |
[H]C([H])([H])N1C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,417.6 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])C#N | -1,384.66 |
[H]C1([H])C([H])([H])C2([H])OC1([H])C2([H])[H] | -1,410.15 |
[H]C1C(=NN([H])C=1C([H])([H])[H])C([H])([H])[H] | -1,568.18 |
[H]C(=O)C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,715.03 |
[H]C#CC([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,540.89 |
[H]N=C1N([H])C([H])=C([H])OC1([H])[H] | -1,341.07 |
[H]N=C([H])N([H])C([H])(C#N)C([H])([H])[H] | -1,408.81 |
[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C12[H] | -1,710.69 |
[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,480.73 |
[H]C#CC(=NO[H])C([H])([H])N([H])[H] | -1,440.12 |
[H]C1C(=C([H])C([H])([H])C([H])([H])C=1[H])C([H])([H])[H] | -1,786.2 |
[H]C(=O)N1N=C([H])C([H])=C1[H] | -1,471.66 |
[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])[H] | -1,683.47 |
[H]C#CC([H])(C#C[H])C([H])([H])O[H] | -1,384.79 |
[H]N([H])C([H])([H])C1(N([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,261.18 |
[H]C([H])=C1C([H])([H])OC([H])([H])C1([H])[H] | -1,420.82 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,842.1 |
[H]C([H])=C([H])C(=C([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,779.46 |
[H]O[N][C]([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,573.91 |
[H]OC1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,665.64 |
[H]N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,917.14 |
[H]OC([H])(C(C([H])=O)=C([H])[H])C([H])([H])[H] | -1,524.61 |
[H]N([H])C([H])([H])C([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,929.11 |
[H][C]([H])[N]OC([H])([H])C([H])([H])[H] | -1,102.46 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C#N | -1,453.52 |
[H]C1C(=O)N([H])OC=1C([H])([H])[H] | -1,262.57 |
[H]N1C([H])(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,331.92 |
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