smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC([H])(C#N)C([H])=C([H])[H] | -1,347.07 |
[H]C1([H])OC1([H])S(=O)(=O)C([H])([H])[H] | -1,161.78 |
[H]OC1([H])C([H])=NN([H])C([H])([H])C1([H])[H] | -1,243.03 |
[H]OC([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,398.16 |
[H]N=C(C([H])=C([H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,665.67 |
[H]OC([H])(C#CC([H])([H])[H])C([H])([H])N([H])[H] | -1,570.67 |
[H]C([H])=C1C([H])([H])C(=O)N([H])C1([H])[H] | -1,487.35 |
[H]C1OC([H])([H])C([H])([H])OC([H])([H])C=1[H] | -1,511.16 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C(=O)N([H])[H] | -1,912.98 |
[H]C([H])=C([H])C([H])(C#N)C([H])=C([H])[H] | -1,512.57 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,614.89 |
[H]OC1([H])C([H])(C([H])([H])[H])C1(N([H])[H])C([H])([H])[H] | -1,713.32 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,061.5 |
[H]N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,629.72 |
[H]C(=O)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,721.19 |
[H]C#CC([H])(C#C[H])O[H] | -1,086.92 |
[H]C1=NOC2(O1)C([H])([H])C2([H])[H] | -1,226.73 |
[H]OC([H])([H])C([H])([H])[C]([H])[N]N([H])C([H])([H])[H] | -1,578.71 |
[H]C([H])=C(C#N)C#CC([H])([H])[H] | -1,475.95 |
[H]N1C([H])([H])C([H])(C1([H])[H])C1([H])N([H])C1([H])[H] | -1,627.1 |
[H]C(=O)C([H])(C([H])=C([H])[H])N([H])C([H])([H])[H] | -1,580.58 |
[H][C]([N]C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,496.03 |
[H]N([H])C([H])([H])C1(N([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,907.96 |
[H]C(=O)ON=C(C([H])([H])[H])C([H])([H])[H] | -1,387.19 |
[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,473.54 |
[H]C([H])=C(C([H])([H])N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,913.58 |
[H]N([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,539.33 |
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,778.36 |
[H]C#CC([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,763.61 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])N([H])[H] | -1,419.65 |
[H]C([H])=C(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,614.48 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,845.92 |
[H]C1=NC([H])([H])C([H])([H])C(=C([H])[H])N1[H] | -1,317.52 |
[H]C(=O)C([H])([H])C([H])=C([H])[H] | -1,123.32 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,549.18 |
[H]N=C(N([H])[H])C([H])(O[H])C([H])=C([H])[H] | -1,465.04 |
[H]C#CC([H])([H])N(O[H])C([H])=O | -1,068.82 |
[H]OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,555.51 |
[H]C1OC2(C([H])([H])C=1[H])C([H])([H])C2([H])[H] | -1,574.89 |
[H]N(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,564.61 |
[H]C(=O)C(OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,512.2 |
[H]OC([H])([H])C([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,647.92 |
[H]C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,917.6 |
[H]C1=NOC([H])(O1)C([H])([H])C([H])([H])[H] | -1,379.81 |
[H]OC(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,601.96 |
[H]C([H])=C(OC([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,720.81 |
[H]C1=NOC(=C1[H])C([H])([H])N([H])[H] | -1,327.79 |
[H]C([H])=C([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,465.22 |
[H]C(=O)C(=O)C([H])([H])N([H])C([H])([H])[H] | -1,394.67 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,699.08 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,449.59 |
[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,553.32 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,604.07 |
[H][C]([H])[N]N([H])C([H])([H])C1([H])OC1([H])[H] | -1,421.17 |
[H]C(=O)C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,722.12 |
[H]C([H])=C([H])C([H])([H])C([H])(C([H])=C([H])[H])N([H])[H] | -1,773.89 |
[H]OC1([H])C(=C([H])[H])C([H])([H])OC1([H])[H] | -1,517.14 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,909.85 |
[H]OC([H])([H])C([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,698.47 |
[H]C([H])=C([H])C([H])([H])C(=O)C#N | -1,320.39 |
[H][C]([H])[N]OC([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,549.57 |
[H]N1C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,621.18 |
[H]C(OC([H])([H])[H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | -1,716 |
[H]C(C(=O)C([H])([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,729.14 |
[H]OC([H])([H])C(C#CC([H])([H])[H])=C([H])[H] | -1,556.66 |
[H]C([H])=C([H])OC(=C([H])[H])C([H])([H])[H] | -1,409.33 |
[H]N([H])C1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H] | -1,631.9 |
[H]OC1([H])C(OC([H])([H])C1([H])[H])=C([H])[H] | -1,524.77 |
[H]C(=O)C1([H])C([H])([H])C(=O)C1([H])[H] | -1,391.39 |
[H]C1([H])C(=O)C([H])([H])C2([H])OC12[H] | -1,396.19 |
[H]C([H])=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,753.72 |
[H]N1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,484.5 |
[H]N([H])C1(C([H])([H])C1([H])[H])C1([H])OC1([H])[H] | -1,565.16 |
[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,383.16 |
[H][C](C#CC([H])([H])[H])[N]N([H])C([H])([H])[H] | -1,480.89 |
[H]O[N][C]([H])C([H])([H])OC([H])=C([H])[H] | -1,432.42 |
[H]OC([H])(C(=C([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,852.56 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,714.03 |
[H]C#CC([H])(OC([H])=C([H])[H])C([H])([H])[H] | -1,542.87 |
[H][C]([H])[N]OC([H])([H])C#CC([H])([H])[H] | -1,396.43 |
[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,849.38 |
[H]C([H])=C([H])OC(=O)C([H])([H])C([H])([H])[H] | -1,538.25 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])=O | -1,661.81 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,866.72 |
[H]OC1([H])C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,492.77 |
[H]C#CC([H])(O[H])C([H])([H])O[H] | -1,192.89 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,624.5 |
[H]C1OC([H])([H])C(=O)N([H])C=1[H] | -1,370.19 |
[H]N([H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,482.66 |
[H]C(C#N)=C([H])OC([H])([H])[H] | -1,159.43 |
[H]C#CC(OC([H])([H])C([H])([H])[H])=C([H])[H] | -1,546.83 |
[H]C([H])([H])C1([H])OC1([H])C([H])([H])C#N | -1,451.49 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,610.87 |
[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,723.77 |
[H]C1=C([H])C2([H])C([H])([H])OC2([H])C1([H])[H] | -1,577.68 |
[H]N(C(=O)C([H])([H])[H])N([H])C([H])([H])C([H])([H])[H] | -1,607.19 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])=O | -1,366.75 |
[H]N([H])C(=O)C1([H])C([H])([H])C1([H])N([H])[H] | -1,486.42 |
[H]C1C([H])=C(C#N)C([H])([H])C=1[H] | -1,400.79 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,907.28 |
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