smiles
stringlengths 3
78
| u0_atom
float64 -2,191.74
-564.21
|
|---|---|
[H]C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,511.16 |
[H]C(=O)N([H])N=C(C([H])([H])[H])C([H])([H])[H] | -1,476.44 |
[H]N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H] | -1,703.79 |
[H]OC([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,555.85 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,870.48 |
[H]C1OC([H])(OC=1[H])C([H])([H])N([H])[H] | -1,384.73 |
[H]C(=O)C([H])([H])N([H])C(=O)C([H])([H])[H] | -1,426.35 |
[H]C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,911.31 |
[H]C#CC([H])(O[H])[C]([H])[N]N([H])[H] | -1,935.64 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])=O | -1,518.24 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C#N | -1,639.37 |
[H]C1=C([H])C([H])([H])N([H])C(=O)N1[H] | -1,435.95 |
[H]N([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,315.91 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])C#N | -1,520.29 |
[H]C1=NOC(O1)(C([H])([H])[H])C([H])([H])[H] | -1,384.49 |
[H]O[N][C]([H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,508.17 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,788.97 |
[H]C1SN(C(=O)C=1[H])C([H])([H])[H] | -1,318.6 |
[H]C([H])=C1OC([H])=C([H])C([H])=C1[H] | -1,452.95 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,917.23 |
[H]OC1([H])C([H])=C([H])C(=C([H])[H])C1([H])[H] | -1,587.87 |
[H]C([H])([H])N1C([H])([H])C(=O)C1([H])C([H])([H])[H] | -1,582.17 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -2,065.25 |
[H]C(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,430.54 |
[H]C1C(=NOC([H])([H])C=1[H])C([H])([H])[H] | -1,431.8 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,062 |
[H][C]([N]N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,329.86 |
[H]C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,532.25 |
[H]C(=C(C([H])([H])[H])C([H])([H])C#N)C([H])([H])[H] | -1,781.46 |
[H]C#CC1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,559.03 |
[H]OC([H])([H])C(=C([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,706.13 |
[H]C([H])([H])[C]1O[N]N=C1C([H])([H])[H] | -1,327.39 |
[H]OC1([H])C2([H])C([H])=C([H])C([H])([H])C12[H] | -1,574.49 |
[H]C(=O)OC([H])([H])C([H])=C([H])C([H])([H])[H] | -1,533.23 |
[H]C(=O)N1C([H])([H])C([H])=C([H])C1([H])[H] | -1,219.26 |
[H]OC1(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])[H] | -1,637.22 |
[H]C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -2,047.12 |
[H]ON=C1OC([H])([H])C([H])([H])C1([H])[H] | -1,448.92 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C([H])([H])O1 | -1,455.56 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,474.9 |
[H]C1SC([H])=C2C=1N([H])C2([H])[H] | -1,142.8 |
[H]C(=O)N(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,608.06 |
[H]C(=O)C#CC1([H])N([H])C1([H])[H] | -1,408.72 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])C#N | -1,921.19 |
[H]N([H])C1(C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,767.71 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,717.43 |
[H]C1=NOC(=O)C1([H])C([H])([H])[H] | -1,264.07 |
[H]C([H])=C([H])C(=C([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,761.47 |
[H]N([H])C([H])([H])C1(OC1([H])[H])C([H])([H])N([H])[H] | -1,585.18 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,052.19 |
[H]C1([H])N2C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1,763.23 |
[H]C([H])([H])C(=O)C1([H])N(C([H])([H])[H])C1([H])[H] | -1,581.83 |
[H]C([H])=C([H])C([H])([H])C(=O)C([H])([H])[H] | -1,427.01 |
[H]OC([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,375.59 |
[H]O[N][C]([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,524.76 |
[H][N][C](C([H])=O)N1C([H])([H])C1([H])[H] | -1,487.85 |
[H]C1([H])OC2([H])C([H])([H])C1([H])C2([H])[H] | -1,404.56 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,631.67 |
[H]C(=O)C1([H])N([H])C([H])([H])C1([H])[H] | -1,284.67 |
[H][C](C([H])=C([H])[N]OC([H])([H])[H])C([H])([H])[H] | -1,559.34 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,698.66 |
[H]N([H])C1([H])C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,587.8 |
[H]OC([H])(C#CC#N)C([H])([H])[H] | -1,292.58 |
[H]N([H])C(C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,770.27 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,915.48 |
[H]C#CC([H])([H])ON([H])C([H])=O | -1,395.1 |
[H]OC1([H])C([H])(OC([H])([H])[H])C1([H])N([H])[H] | -1,504.16 |
[H]C1=NOC([H])([H])C2([H])C([H])([H])C12[H] | -1,425.35 |
[H]C([H])=C([H])C([H])([H])OC([H])=C([H])C([H])([H])[H] | -1,700.88 |
[H]C1([H])N(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,462.74 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -2,046.51 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -2,044.96 |
[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,750.74 |
[H]C(=O)C(C#CC([H])([H])[H])=C([H])[H] | -1,427.61 |
[H]ON=C(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,503.28 |
[H]N([H])C(=O)C1([H])N([H])C([H])([H])C1([H])[H] | -1,474.37 |
[H]C#CC([H])=C([H])C([H])([H])C#C[H] | -1,449.2 |
[H]C1=C([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,486.28 |
[H]C1=NOC([H])([H])C([H])=C1C([H])([H])[H] | -1,430.41 |
[H][C]([N]N([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,638.51 |
[H]C(=O)C1=C([H])OC([H])=C1[H] | -1,272.84 |
[H]C1=NN([H])C([H])(C([H])=C([H])[H])C1([H])[H] | -1,498.52 |
[H]C([H])=C([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,919.85 |
[H]C1C([H])=C(OC=1N([H])[H])N([H])[H] | -1,350.59 |
[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C12[H] | -1,511.28 |
[H]C([H])([H])C1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -2,048.44 |
[H]C([H])=C(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,472.82 |
[H]C([H])=C([H])C([H])([H])C(=C([H])[H])C([H])([H])N([H])[H] | -1,774.48 |
[H]C#CC([H])([H])C([H])=C([H])C([H])=C([H])[H] | -1,608.07 |
[H]C1=NON=C1C([H])([H])C([H])([H])[H] | -1,311.5 |
[H]OC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H] | -1,790.94 |
[H]C(=O)C(N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,726.13 |
[H]C([H])=C([H])C(C([H])=C([H])[H])(N([H])[H])C([H])([H])[H] | -1,773.82 |
[H]N(C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,911.2 |
[H]OC1([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,351.42 |
[H]N(C(=S)N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,110.11 |
[H]OC([H])([H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,707.22 |
[H]C1=C(SC(=O)N1[H])C([H])([H])[H] | -1,460.73 |
[H]N([H])C1([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,785.36 |
[H]C1C([H])=C(N(C=1[H])C([H])([H])[H])C([H])([H])[H] | -1,456.53 |