smiles
stringlengths 3
78
| u0_atom
float64 -2,191.74
-564.21
|
---|---|
[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,846.59 |
[H]C#CC(=NN([H])[H])C([H])([H])C([H])([H])[H] | -1,481.01 |
[H]C([H])([H])OC([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,634.6 |
[H]C(=O)C([H])([H])C([H])=C([H])C#N | -1,472.09 |
[H]C(=O)N([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,399.12 |
[H]N([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])[H] | -1,552.78 |
[H]N1C([H])([H])C2([H])N(C([H])([H])[H])C2([H])C1([H])[H] | -1,638.73 |
[H]C(=O)C1([H])C(=O)C([H])([H])N1[H] | -1,458.07 |
[H]OC1([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,730.77 |
[H]C1([H])OC1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,694.03 |
[H]C(=C(C(=O)C([H])([H])[H])C([H])([H])[H])N([H])[H] | -1,611.43 |
[H]C(=O)N([H])OC1([H])C([H])([H])C1([H])[H] | -1,411.06 |
[H]N(N=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,784.41 |
[H]N([H])C1([H])C(=O)OC1([H])C([H])([H])[H] | -1,409.98 |
[H]OC([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,564.59 |
[H]OC1([H])C([H])(N([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,717.69 |
[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,717.71 |
[H][C]([H])C(OC([H])([H])[H])=C([H])[N]N([H])[H] | -1,434.12 |
[H]C#CC([H])([H])C(=N[H])N([H])[H] | -1,214.56 |
[H]C#CC1=C([H])OC([H])([H])C1([H])[H] | -1,425.39 |
[H]C([H])([H])N1C([H])([H])C2([H])OC2([H])C1([H])[H] | -1,571.53 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,635.14 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,790.19 |
[H]OC1([H])C([H])(C#N)C1([H])C([H])([H])[H] | -1,452.8 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,861.76 |
[H]C1ON=C(C=1[H])N([H])C([H])([H])[H] | -1,327.6 |
[H]N(C([H])([H])C([H])([H])[H])C([H])(C#N)C([H])([H])[H] | -1,667.49 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,724.24 |
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])O[H] | -1,526.4 |
[H]C([H])([H])C([H])([H])C1(OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,847.46 |
[H]O[N][C]([H])N([H])C([H])([H])C([H])=C([H])[H] | -1,434.79 |
[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])N([H])C12[H] | -1,646.91 |
[H]OC1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,337.43 |
[H]C1=C([H])C([H])(C([H])([H])[H])C2([H])OC12[H] | -1,570.44 |
[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,785.66 |
[H]N=C([H])N(O[H])C(=C([H])[H])C([H])([H])[H] | -1,433.7 |
[H]N([H])C1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,490.56 |
[H]C1=C([H])C([H])(C([H])=C([H])C1([H])[H])C([H])([H])[H] | -1,787.35 |
[H]C#CC(=O)N([H])C([H])([H])[H] | -1,150.82 |
[H]N1C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,488.47 |
[H]ON=C(C([H])=C([H])[H])C([H])=C([H])[H] | -1,262.99 |
[H]OC(=O)C([H])=C(N([H])[H])C([H])([H])[H] | -1,427.51 |
[H]C1C(=O)N([H])SC=1C([H])([H])[H] | -1,250.5 |
[H]C#CC([H])(O[H])C1([H])OC1([H])[H] | -1,335.75 |
[H]C(=O)N([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,608.25 |
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,481.16 |
[H]N([H])C([H])([H])C#CC#CC([H])([H])[H] | -1,507.18 |
[H]C1OC([H])([H])OC([H])(C=1[H])C([H])([H])[H] | -1,523.23 |
[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,680.84 |
[H]N1C(=O)C2([H])C([H])([H])C1([H])C2([H])[H] | -1,284.51 |
[H]N=C([H])N([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,569.97 |
[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])C([H])([H])[H] | -1,783.58 |
[H]C#CC([H])(C([H])=O)C([H])([H])O[H] | -1,356.74 |
[H]N([H])C(=O)OC1([H])C([H])([H])C1([H])[H] | -1,264.82 |
[H]C([H])=C([H])C([H])=C([H])C1([H])OC1([H])[H] | -1,555.5 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,755.73 |
[H]C([H])([H])C1(OC([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,865.22 |
[H]C([H])=C([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,790.09 |
[H]OC1C([H])=C([H])N(C=1[H])C([H])([H])[H] | -1,476.61 |
[H]N1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,781.33 |
[H]C([H])=C([H])OC(C#N)=C([H])[H] | -1,306.95 |
[H]C([H])([H])OC1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,656.58 |
[H]C(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,734.73 |
[H][C]([N]N([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,633.22 |
[H]N([H])C1([H])C([H])(OC([H])([H])[H])C1([H])C([H])([H])[H] | -1,705.89 |
[H]C1C(=O)C([H])([H])OC([H])([H])C=1[H] | -1,396.76 |
[H]C1OC(=C([H])C=1[H])N([H])[H] | -1,180.38 |