smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC([H])(C([H])([H])O[H])C([H])([H])N([H])[H] | -1,561.8 |
[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H] | -1,722.49 |
[H]ON=C(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,562.02 |
[H]OC1([H])C([H])=NN2C([H])([H])C21[H] | -1,461.8 |
[H]C1=NOC([H])([H])C1([H])C([H])([H])[H] | -1,277.57 |
[H]N1C([H])([H])C2([H])OC([H])([H])C2([H])C1([H])[H] | -1,543.16 |
[H]C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])C([H])([H])[H] | -1,069.99 |
[H]C([H])=C([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,411.7 |
[H]C1OC([H])(OC=1[H])C([H])([H])[H] | -1,221.77 |
[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H] | -1,726.87 |
[H]C#CC([H])([H])C(=O)N([H])O[H] | -1,281.82 |
[H]OC(C#N)(C([H])=C([H])[H])C([H])([H])[H] | -1,453.94 |
[H]C(=O)OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,529.25 |
[H]O[N][C]([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,507.55 |
[H]N(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] | -1,434.93 |
[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,983.95 |
[H]C#CC(=C([H])[H])C([H])([H])N([H])[H] | -1,323.22 |
[H]N1C([H])([H])C([H])([H])C1([H])C#N | -1,224.15 |
[H]C([H])=C([H])C([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,916.76 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,755.68 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,848.97 |
[H]N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,765.27 |
[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,847.67 |
[H]OC([H])([H])C1([H])OC([H])([H])C([H])=C1[H] | -1,519.22 |
[H]C1=C2C(=C([H])N1[H])C([H])([H])C2([H])[H] | -1,512.19 |
[H]N=C([H])N1C([H])([H])C1([H])C#N | -1,245.71 |
[H]N=C(N([H])C([H])([H])C([H])=O)C([H])([H])[H] | -1,481.2 |
[H][C]([H])[N]OC([H])(C([H])=O)C([H])([H])[H] | -1,361.93 |
[H]C([H])=C([H])C1([H])OC(=O)C1([H])[H] | -1,397.14 |
[H]OC(=O)C(=C([H])[H])C([H])=C([H])[H] | -1,397.91 |
[H]C1C(=C([H])C([H])([H])C=1[H])C([H])([H])[H] | -1,493.76 |
[H]OC(=O)C([H])([H])C#CC([H])([H])[H] | -1,392.3 |
[H]C1=C([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])[H] | -1,789.03 |
[H]N([H])C12C([H])([H])C([H])([H])OC1([H])C2([H])[H] | -1,583.81 |
[H]N1C([H])([H])C([H])([H])C2([H])C1([H])C2([H])C([H])([H])[H] | -1,781.29 |
[H]C1([H])C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,419.26 |
[H]ON([H])C(=O)C(=C([H])[H])C([H])([H])[H] | -1,383.69 |
[H]OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])O[H] | -1,650.21 |
[H]C(=O)C([H])([H])C(=NC([H])([H])[H])N([H])[H] | -1,478.31 |
[H]N=C(N([H])[H])C([H])([H])OC([H])=C([H])[H] | -1,469.15 |
[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,489.92 |
[H]C#CC1ON=C([H])C=1[H] | -1,155.76 |
[H]OC([H])([H])C([H])([H])C([H])([H])O[N][C]([H])[H] | -1,574.09 |
[H]C(=O)N(C([H])=C([H])[H])C([H])=C([H])[H] | -1,457.71 |
[H]N1C(=O)C(=O)C([H])([H])C1([H])[H] | -1,434.08 |
[H]C1C(=O)N([H])C([H])([H])C([H])([H])C=1[H] | -1,513.38 |
[H][C]([H])[N]N1C([H])([H])C1([H])C([H])=C([H])[H] | -1,785.82 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,251.24 |
[H]OC([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,710.63 |
[H]C1=C([H])C2([H])OC([H])(C1([H])[H])C2([H])[H] | -1,571.29 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,253.73 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,850.01 |
[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,839.85 |
[H][C]1O[N][C]2OC([H])([H])[C]12 | -1,047.64 |
[H]C(=O)C(C#N)=C([H])C([H])([H])[H] | -1,328.91 |
[H]OC1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,719.53 |
[H]OC([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,850.96 |
[H]C1=NOC([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,572.63 |
[H]C1=C([H])C([H])([H])N([H])C1([H])[H] | -1,197.04 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C([H])([H])[H] | -1,398.26 |
[H]C(=C([H])C([H])([H])OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,843.61 |
[H]N1C([H])([H])C2([H])OC([H])([H])C([H])([H])C12[H] | -1,537.81 |
[H]N1C([H])([H])C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,563.08 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,621.36 |
[H]N1C([H])([H])C1(C([H])([H])[H])C1([H])OC1([H])[H] | -1,561.68 |
[H]C1=NC([H])(C([H])([H])[H])C([H])(N1[H])C([H])([H])[H] | -1,564.9 |
[H]OC([H])([H])C1([H])N([H])C1([H])C#N | -1,251.2 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,300.05 |
[H]N([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,917.88 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,551.16 |
[H]C(=O)C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,652.85 |
[H]C1OC([H])([H])C([H])(C=1[H])C([H])([H])N([H])[H] | -1,591.54 |
[H]OC([H])([H])C(OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,646.05 |
[H]C(=C(C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,620.12 |
[H]C([H])(C#N)C1([H])C([H])([H])OC1([H])[H] | -1,450.54 |
[H]N1C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,284.31 |
[H][C]([H])[N][N]C([H])=C([H])[C]([H])[H] | -1,205.73 |
[H]C#CC(C(=O)N([H])[H])=C([H])[H] | -1,150.39 |
[H]N1C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,747.92 |
[H]C1([H])OC2([H])C([H])([H])C2([H])C1([H])[H] | -1,413.82 |
[H]OC1(C([H])=C([H])C([H])=C1[H])C([H])([H])[H] | -1,584.73 |
[H]OC([H])([H])S(=O)(=O)C([H])=C([H])[H] | -1,294.47 |
[H]C([H])=C([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,839.37 |
[H]C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,602.41 |
[H]C([H])=C([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,785.39 |
[H]C#CC(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,658.34 |
[H]N([H])C(=O)C([H])(C#N)C([H])([H])[H] | -1,365.61 |
[H]C([H])([H])C1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H] | -1,848.78 |
[H]OC([H])([H])C(=C([H])C#N)C([H])([H])[H] | -1,461.74 |
[H]C#CC([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,532.44 |
[H]N([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,914.95 |
[H]C(=O)C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,536.12 |
[H]N1C([H])([H])C([H])([H])C([H])(C#N)C1([H])[H] | -1,540.62 |
[H]C#CC1(O[H])C([H])([H])N([H])C1([H])[H] | -1,566.3 |
[H]C#CC([H])([H])O[N][C]([H])[H] | -1,093.04 |
[H]C([H])([H])C(=O)C1([H])C([H])([H])OC1([H])[H] | -1,514.82 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,616.93 |
[H]C([H])=C1C(=C([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,362.76 |
[H]N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,756.52 |
[H]ON([H])C([H])=NC(=C([H])[H])C([H])([H])[H] | -1,432.42 |
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