smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1=NC([H])([H])C([H])([H])C([H])([H])N1C([H])([H])[H] | -1,673.22 |
[H]C1C([H])=C([H])C([H])([H])N([H])C([H])([H])C=1[H] | -1,648.89 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])C([H])=C([H])[H] | -1,703.72 |
[H]OC([H])([H])C1=C([H])C([H])=NN1[H] | -1,795.05 |
[H]C([H])=C1C([H])=C([H])OC([H])=C1[H] | -1,453.51 |
[H]C([H])([H])C([H])(C#N)C1([H])OC1([H])[H] | -1,447.67 |
[H]C([H])=C([H])C1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,766.55 |
[H]C(C#CC#N)=C([H])C([H])([H])[H] | -1,783.14 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,716.29 |
[H]OC1=C([H])SC([H])=C1C([H])([H])[H] | -1,453.44 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,907.26 |
[H]OC1([H])C([H])([H])C([H])(N([H])[H])C1([H])O[H] | -1,520.28 |
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H] | -1,721.81 |
[H]OC(=O)C([H])=C([H])C([H])([H])N([H])[H] | -1,255.59 |
[H]C1C([H])=C(C([H])([H])C=1[H])C([H])([H])N([H])[H] | -1,657.9 |
[H]C#CC(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,466.65 |
[H]C1ON=C(OC([H])([H])[H])C=1[H] | -1,248.57 |
[H]C1=C([H])C2([H])C([H])([H])N([H])C1([H])C2([H])[H] | -1,652.22 |
[H]C1=NC([H])([H])C([H])(C([H])([H])[H])C([H])([H])N1[H] | -1,684.48 |
[H]C(=O)C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,511.5 |
[H]C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,678.57 |
[H]N1C2([H])C([H])([H])N3C([H])([H])C3([H])C12[H] | -1,492.56 |
[H]N([H])N1C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,467.11 |
[H]OC([H])([H])C1([H])N([H])C([H])([H])C1([H])N([H])[H] | -1,578.95 |
[H]C#C[C]([H])[N][N][C]([H])C([H])([H])[H] | -1,345.67 |
[H]C1=NN([H])C2(C([H])([H])[H])C([H])([H])C12[H] | -1,512.58 |
[H]OC([H])([H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,846.98 |
[H]C1=C([H])C2([H])C([H])=C([H])C1([H])C2([H])[H] | -1,311.07 |
[H]N([H])N=C(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,636.38 |
[H]C#CC([H])(O[H])C([H])(O[H])C([H])([H])[H] | -1,492.36 |
[H]C([H])([H])C#N | -618.72 |
[H]C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,743.81 |
[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])[H] | -1,796.86 |
[H]N([H])C1([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,778.75 |
[H]N=C([H])N(O[H])C([H])([H])C([H])=C([H])[H] | -1,230.84 |
[H]C(=O)C(=NN([H])C([H])([H])[H])C([H])([H])[H] | -1,451.52 |
[H]N([H])N=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,489.15 |
[H]C(=O)C#CC([H])([H])N([H])C([H])([H])[H] | -1,425.52 |
[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])C1([H])[H] | -1,647.7 |
[H]OC([H])(C#N)C1([H])C([H])([H])C1([H])[H] | -1,665.06 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H] | -1,612.67 |
[H]C(=O)N1N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,383.17 |
[H]OC([H])([H])C1([H])ON=C([H])C1([H])[H] | -1,125.07 |
[H]OC([H])([H])C1=NOC([H])([H])C1([H])[H] | -1,713.92 |
[H]C#CC([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,452.85 |
[H]OC([H])([H])C([H])([H])C([H])([H])OC([H])=C([H])[H] | -1,646.38 |
[H]C([H])([H])OC([H])(C#N)C([H])([H])[H] | -1,292.28 |
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,916.23 |
[H]OC1(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,719.19 |
[H]C#CC([H])([H])C#CC([H])([H])N([H])[H] | -1,461.62 |
[H][C]([N]C([H])([H])C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,793.48 |
[H]C([H])=C1C([H])=C([H])C([H])([H])OC1([H])[H] | -1,581.53 |
[H]OC1([H])C([H])([H])C1([H])N([H])C([H])=O | -1,345.59 |
[H]C(=O)N(C([H])=C([H])[H])C([H])([H])[H] | -1,310.11 |
[H]C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,987.3 |
[H]OC1SC([H])=C([H])C=1C([H])([H])[H] | -1,451.61 |
[H][N][C](C#N)N1C([H])([H])C1([H])[H] | -1,248.98 |
[H]C(C(=O)N([H])[H])=C([H])C([H])([H])N([H])[H] | -1,487.22 |
[H]C#CC([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,604.1 |
[H]N([H])C1([H])C(=O)N([H])C1([H])C([H])([H])[H] | -1,477.16 |
[H]C1C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C=1[H] | -1,686.34 |
[H]C#C[C]([H])[N]N(C([H])([H])[H])C([H])([H])[H] | -1,463.11 |
[H]C#CC1SN=C([H])C=1[H] | -1,571.3 |
[H]N([H])C1([H])C([H])(OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,716.05 |
[H]C(=O)C([H])([H])C(=O)N([H])C([H])([H])[H] | -1,422.33 |
[H]C([H])=C(C#N)C([H])([H])C#N | -1,262.53 |
[H]OC([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])N([H])[H] | -1,671.44 |
[H]OC1([H])C([H])([H])C1([H])OC([H])=C([H])[H] | -1,495.78 |
[H]N1C([H])([H])C(=O)OC([H])([H])C1([H])[H] | -1,351.55 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,778.2 |
[H]OC1([H])C([H])([H])N2C([H])([H])C1([H])C2([H])[H] | -1,284.36 |
[H]N([H])C1([H])C([H])(OC([H])([H])[H])C1([H])N([H])[H] | -1,575.22 |
[H]OC1([H])C([H])(N([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,721.11 |
[H]C(=O)C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,429.78 |
[H]N1C(=O)OC([H])([H])C1([H])C([H])([H])[H] | -1,438.72 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,400.29 |
[H]C([H])=C1C([H])=C([H])C(=O)C1([H])[H] | -1,465.91 |
[H]OC([H])([H])C([H])([H])C(=O)N([H])C([H])([H])[H] | -1,557.87 |
[H]C([H])=C([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,723.94 |
[H]C#CC1([H])C([H])([H])C([H])(O[H])C1([H])[H] | -1,548.73 |
[H]C([H])=C(C([H])=C([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,911.19 |
[H]C#CC([H])([H])C([H])(C([H])=O)C([H])([H])[H] | -1,561.7 |
[H]N([H])C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,615.12 |
[H]OC1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,545.39 |
[H]OC([H])([H])C#CC(=C([H])[H])C([H])([H])[H] | -1,553.34 |
[H]C(C(=O)C#N)=C([H])C([H])([H])[H] | -1,328.43 |
[H]C1OC([H])=C(C=1C([H])([H])[H])C([H])([H])[H] | -1,602.41 |
[H]C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,572.05 |
[H]C1([H])OC([H])([H])S(=O)(=O)C1([H])[H] | -825.76 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,750.54 |
[H]C#CC1([H])N([H])C([H])=NC1([H])[H] | -1,676.8 |
[H]N1C([H])([H])C([H])([H])C2(N([H])C2([H])[H])C1([H])[H] | -1,652.72 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,718.87 |
[H]OC(C([H])([H])[H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,869.38 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])O[H] | -1,648.42 |
[H]C([H])=C(C(=O)N([H])C([H])([H])[H])C([H])([H])[H] | -1,612.53 |
[H][C]([N]N([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,574.14 |
[H]N([H])C1([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H] | -1,707.28 |
[H]C1([H])OC([H])(C([H])([H])[H])C([H])([H])C1=O | -1,537.44 |
[H]ON1N=C([H])C([H])=C1C([H])([H])[H] | -1,318.72 |
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