smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC(N([H])[H])(C([H])([H])[H])C([H])([H])O[H] | -1,565.57 |
[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])([H])[H] | -1,529.58 |
[H]C1([H])OC([H])([H])C2([H])C([H])([H])C12[H] | -1,415.17 |
[H]C(=O)C1([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,592 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])C([H])([H])N([H])[H] | -1,770.53 |
[H]OC([H])([H])C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,850.48 |
[H]C#CC(=O)N([H])C([H])([H])C([H])([H])[H] | -1,451.06 |
[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,565.1 |
[H]OC([H])([H])C(=O)C(=C([H])[H])C([H])([H])[H] | -1,529.72 |
[H]OC(C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,667.71 |
[H]C(=O)C([H])=C([H])C#CC([H])([H])[H] | -1,431.15 |
[H]C#CC([H])(N([H])[H])C([H])([H])C([H])([H])O[H] | -1,574.01 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,915.77 |
[H]C1([H])OC([H])([H])C1([H])N1C([H])([H])C1([H])[H] | -1,552.97 |
[H]C([H])=C([H])C1([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,762.4 |
[H]C([H])([H])N1C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,604.52 |
[H]C#CC(=O)C(=O)C([H])([H])[H] | -1,232.29 |
[H]N1C([H])([H])C2([H])OC2(C([H])([H])[H])C1([H])[H] | -1,585.91 |
[H]C#CC([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,542.15 |
[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,725.12 |
[H]OC([H])([H])C([H])(O[H])C([H])(N([H])[H])C([H])([H])[H] | -1,667.77 |
[H]C([H])=C([H])C(C#N)=C([H])N([H])[H] | -1,400.47 |
[H]C#CC([H])=C([H])C([H])([H])C([H])([H])N([H])[H] | -1,622.31 |
[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N | -1,802 |
[H]OC([H])([H])C1SN=C([H])C=1[H] | -1,244.3 |
[H]OC1=C([H])N([H])C([H])=C1C([H])([H])[H] | -1,483.91 |
[H]OC1([H])C2([H])C([H])([H])OC([H])([H])C12[H] | -1,510.24 |
[H]C#CC(=O)OC([H])=C([H])[H] | -1,228.94 |
[H]C1C([H])=C(N([H])[H])N([H])C=1[H] | -1,256.19 |
[H]C([H])=C1C([H])=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,790.95 |
[H]ON(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,521.04 |
[H]OC([H])([H])C([H])(OC([H])=C([H])[H])C([H])([H])[H] | -1,648.38 |
[H][C]([N]OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,699.78 |
[H]N=C(N([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,809.36 |
[H]C#CC([H])(O[H])C1([H])C([H])([H])C1([H])[H] | -1,542.74 |
[H]C#CC1([H])OC([H])([H])OC1([H])[H] | -1,353.79 |
[H]OC1([H])C([H])=NN=C1C([H])([H])[H] | -1,320.55 |
[H]C#CC([H])([H])N(C([H])=N[H])C([H])([H])[H] | -1,495.04 |
[H][C]([N]N(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,769.91 |
[H]C1C(=O)C([H])([H])C([H])([H])C=1[H] | -1,309.11 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,056.03 |
[H]OC1(C([H])([H])N([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,714.33 |
[H]N=C1N([H])C([H])([H])C2([H])OC12[H] | -1,330.69 |
[H]N1C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])[H] | -1,472.92 |
[H]OC1([H])C([H])(C([H])=O)C1([H])C([H])([H])[H] | -1,513.64 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,915.82 |
[H]C(=O)C([H])=C([H])N([H])[H] | -1,013.4 |
[H]OC([H])([H])C1([H])C([H])=C([H])C([H])([H])N1[H] | -1,479.55 |
[H]O[N][C]([H])C([H])([H])C([H])([H])C([H])=O | -1,213.21 |
[H]C(=O)N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,602.35 |
[H]OC([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,672.1 |
[H]C1=C([H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H] | -1,375.13 |
[H]N=C(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,502.55 |
[H]C([H])=C([H])C#CC([H])(N([H])[H])C([H])([H])[H] | -1,624.19 |
[H]C(=O)N=C([H])N(C([H])([H])[H])C([H])([H])[H] | -1,479.11 |
[H][C]([N]OC([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,566.56 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,598.08 |
[H]N=C(N([H])C([H])=O)C([H])([H])C([H])([H])[H] | -1,494.99 |
[H]C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -2,045.79 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,640.4 |
[H]OC1([H])C(=C([H])[H])C([H])=C([H])C1([H])[H] | -1,588.63 |
[H]C([H])=C([H])C1([H])C(=O)C([H])([H])N1[H] | -1,441.21 |
[H]C([H])([H])C1=NOC2([H])C([H])([H])C12[H] | -1,428.31 |
[H]C([H])([H])N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H] | -1,759.37 |
[H][C]([H])[N]OC([H])([H])C([H])([H])OC([H])([H])[H] | -1,483.17 |
[H]C1OC([H])=C(OC([H])([H])[H])C=1[H] | -1,389.31 |
[H]N(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,927.34 |
[H]OC1(C([H])([H])N([H])[H])C([H])([H])C1([H])[H] | -1,422.97 |
[H]C#CC(OC([H])([H])[H])=C([H])C([H])([H])[H] | -1,539.91 |
[H]N([H])C([H])([H])C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,718.37 |
[H]N1OC([H])([H])C([H])([H])N=C1C([H])([H])[H] | -1,444.9 |
[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,490.97 |
[H]C([H])=C(C([H])([H])[H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,612.58 |
[H]ON(C([H])=O)C(=C([H])[H])C([H])([H])[H] | -1,380.76 |
[H]C#CC([H])(C(=C([H])[H])C([H])([H])[H])N([H])[H] | -1,618.35 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,755.56 |
[H]C([H])=C([H])C#CC([H])([H])OC([H])([H])[H] | -1,541.95 |
[H]N([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,061.19 |
[H]C([H])([H])[C]([N]N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,629.46 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,777.07 |
[H]OC1([H])C([H])=C([H])C(=C1[H])C([H])([H])[H] | -1,585.6 |
[H]C([H])=C([H])C1=C([H])OC([H])([H])C1([H])[H] | -1,584.29 |
[H][C]([H])C([H])=C([H])[N]N([H])C([H])([H])[H] | -1,341.6 |
[H]C1=NC([H])([H])C2([H])N1C2([H])C([H])([H])[H] | -1,518.18 |
[H]C([H])([H])C1=NOC(=O)C1([H])[H] | -1,270.43 |
[H][C]([N]OC([H])([H])C([H])([H])[H])C([H])=O | -1,368.78 |
[H]OC([H])([H])C([H])(C(=O)N([H])[H])C([H])([H])[H] | -1,561.21 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,711.13 |
[H]C([H])(C#N)C([H])([H])N1C([H])([H])C1([H])[H] | -1,516.14 |
[H]N=C(N(O[H])C([H])=C([H])[H])C([H])([H])[H] | -1,439.5 |
[H]C([H])=C(OC([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,694.6 |
[H]C1=NC([H])([H])C([H])=C([H])N1C([H])([H])[H] | -1,533.55 |
[H]OC1([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])[H] | -1,719.54 |
[H]C#CC([H])=C([H])[H] | -860.26 |
[H]C#CC([H])(N([H])[H])C1([H])N([H])C1([H])[H] | -1,480.36 |
[H]C1=C([H])C([H])(N([H])[H])C([H])(N([H])[H])C1([H])[H] | -1,667.33 |
[H]N([H])C([H])([H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,777.5 |
[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])O1 | -1,660.99 |
[H]N=C([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,799.4 |
[H]OC1SC(=C([H])C=1[H])N([H])[H] | -1,430.74 |
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