smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])([H])C(=C([H])[H])C([H])=C([H])C([H])([H])[H] | -1,710.69 |
[H]C([H])(C#N)OC1([H])C([H])([H])C1([H])[H] | -1,721.82 |
[H]C#CC(C#C[H])=C([H])C([H])([H])[H] | -1,450.99 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])OC1([H])[H] | -1,515.64 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,603.59 |
[H]C([H])=C1OC(=C([H])C1([H])[H])C([H])([H])[H] | -1,590.04 |
[H]C([H])([H])N1C([H])([H])C1([H])C#N | -1,217.97 |
[H]C([H])=C([H])C1=NOC([H])([H])C1([H])[H] | -1,436.41 |
[H]C([H])([H])C#CC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,753.26 |
[H]C1C([H])=C(N([H])C=1[H])C([H])([H])N([H])[H] | -1,551.59 |
[H]C1=NN([H])C([H])([H])C([H])([H])C([H])=C1[H] | -1,519.13 |
[H]OC([H])([H])C1([H])OC([H])([H])C1([H])N([H])[H] | -1,514.97 |
[H][C]([H])[N]N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,625.21 |
[H]C#CC([H])([H])C([H])([H])O[H] | -1,099.93 |
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,275.43 |
[H]C([H])([H])C1([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,846.74 |
[H][C]([H])[N]N([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,624.28 |
[H]C(OC([H])([H])C([H])([H])[H])=C([H])C([H])([H])N([H])[H] | -1,718.67 |
[H]C([H])=C([H])C(=NN([H])[H])OC([H])([H])[H] | -1,442.47 |
[H]C1OC(=C([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,602.58 |
[H]C([H])=C([H])C([H])([H])C1([H])OC1([H])[H] | -1,400.01 |
[H]C(=O)C([H])([H])C#CC([H])([H])[H] | -1,269.98 |
[H]C1C(=O)N(N([H])C=1[H])C([H])([H])[H] | -1,345.19 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,900.22 |
[H]C#CC1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,459.06 |
[H]C([H])=C(C(=O)N([H])[H])C([H])([H])[H] | -1,322.1 |
[H]N(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,763.55 |
[H]OC([H])([H])[C]([N][N][C]([H])[H])C([H])([H])[H] | -1,446.64 |
[H]N=C(N([H])C(=O)C([H])([H])[H])C([H])([H])[H] | -1,500 |
[H]OC([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,735.5 |
[H]C1=C([H])S(=O)(=O)C([H])([H])C1([H])[H] | -1,308.09 |
[H]ON([H])C(=NC([H])=C([H])[H])C([H])([H])[H] | -1,432.78 |
[H]C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,755.17 |
[H]C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,904.81 |
[H]C(=O)C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,573.47 |
[H]C([H])=C([H])C1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,760.18 |
[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,612.44 |
[H]C1=NN=C(C([H])([H])[H])C1([H])[H] | -1,230.06 |
[H]O[N]C([H])=C([C]([H])[H])C([H])=O | -1,373.73 |
[H]OC1([H])C([H])(O[H])C1([H])C([H])([H])C([H])([H])[H] | -1,645.35 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,766.74 |
[H]N1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])N([H])[H] | -1,649.46 |
[H]C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,680.8 |
[H]C([H])=C([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,251.02 |
[H]C([H])=C([H])C1OC([H])=C([H])C=1[H] | -1,460.22 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,048.01 |
[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,711.15 |
[H]C1=C(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])C1([H])[H] | -1,473.59 |
[H]C1=NOC([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,574.56 |
[H]C([H])=C1C([H])=C([H])C([H])([H])C([H])=C1[H] | -1,653.5 |
[H]OC([H])([H])C(C([H])=O)=C([H])C([H])([H])[H] | -1,527.34 |
[H]O[N][C]([H])C([H])(C([H])([H])[H])C([H])([H])O[H] | -1,507.79 |
[H]C#CC1([H])OC1([H])C([H])([H])[H] | -1,246.32 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])C([H])=C([H])[H] | -1,723.32 |
[H]OC1=C([H])C([H])=C([H])N1N([H])[H] | -1,344.54 |
[H]C(=O)C([H])=C([H])N([H])N=C([H])[H] | -1,319.09 |
[H]C1=C(C(=C([H])N1[H])C([H])([H])[H])C([H])([H])[H] | -1,553.34 |
[H]C1=C(C([H])([H])[H])C2([H])N([H])C1([H])C2([H])[H] | -1,617.73 |
[H]OC([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | -1,799.1 |
[H]C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,834.45 |
[H]C([H])=C([H])C([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,905.03 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,840.96 |
[H]OC([H])([H])C1([H])N(C([H])=O)C1([H])[H] | -1,421.14 |
[H]N([H])C1([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,735.08 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,751.31 |
[H][C]([H])C([H])=C([H])[N]N([H])C([H])([H])C([H])([H])[H] | -1,639.68 |
[H]C1C([H])=C(N([H])C=1[H])N([H])C([H])([H])[H] | -1,546.86 |
[H]C1([H])OC([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,693.51 |
[H]N=C1ON([H])C([H])=C1C([H])([H])[H] | -1,319.98 |
[H]OC([C]([H])[N]N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,584.95 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])OC([H])([H])[H] | -1,635.75 |
[H]OC([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,723.47 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,507.77 |
[H]N([H])C([H])([H])C1(OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,715.42 |
[H]N([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,639.68 |
[H]C1=C([H])C2([H])C([H])=C([H])C1([H])N2[H] | -1,497.17 |
[H]C1=NSC(=C1C([H])([H])[H])C([H])([H])[H] | -1,227.02 |
[H]C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,429.87 |
[H]C#CC([H])(C#CC([H])([H])[H])O[H] | -1,391.47 |
[H]N1C2([H])C([H])([H])C3([H])N([H])C3([H])C12[H] | -1,500.31 |
[H]N([H])C(=O)C#CC([H])([H])N([H])[H] | -1,632.8 |
[H]C([H])=C([H])C(=NN([H])[H])C([H])([H])[H] | -1,343.91 |
[H]C([H])=C([H])C1=C([H])SC([H])=C1[H] | -1,143.79 |
[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,920.19 |
[H][C]([N]N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,336.05 |
[H]OC([H])(C([H])([H])[H])S(=O)(=O)C([H])([H])[H] | -1,413.76 |
[H]C1C(=O)N(N([H])[H])C([H])([H])C=1[H] | -1,327.67 |
[H]C([H])=C(C([H])([H])[H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,746.44 |
[H]C1=NOC2(C1([H])[H])C([H])([H])C2([H])[H] | -1,426.2 |
[H]N1C([H])([H])C1([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,626.8 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,919.51 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,750.35 |
[H]C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H] | -1,425.91 |
[H]OC([H])([H])C([H])=C([H])C([H])=O | -1,225.26 |
[H]N([H])C1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,732.56 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,466.18 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C2([H])N([H])C12[H] | -1,653.13 |
[H]N1C([H])(C(=O)C1([H])C([H])([H])[H])C([H])([H])[H] | -1,592.66 |
[H]C([H])=C([H])OC(=C([H])[H])C([H])([H])N([H])[H] | -1,780.03 |
[H]OC1(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])[H] | -1,652.25 |
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