smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C([H])=C1C([H])([H])C([H])([H])OC1([H])C([H])([H])[H] | -1,720.62 |
[H][C](C#N)[N]OC([H])([H])C([H])([H])[H] | -1,302.67 |
[H]OC1([H])C([H])([H])C([H])(C([H])=C([H])[H])C1([H])[H] | -1,702.17 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,933.52 |
[H]C([H])=C([H])OC1([H])C([H])([H])C1([H])N([H])[H] | -1,568.34 |
[H]C1C([H])=C(SC=1C([H])([H])[H])C([H])([H])[H] | -1,444.63 |
[H]C#CC([H])([H])C(=O)C([H])=C([H])[H] | -1,421.32 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,315.05 |
[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,615.27 |
[H]OC([H])(C#N)C([H])=C([H])[H] | -1,155.49 |
[H]N([H])C([H])([H])C1(N([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,787.96 |
[H]C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,746.49 |
[H]C1=NOC2([H])C([H])([H])C12[H] | -1,127.5 |
[H]OC([H])(C#CC([H])([H])N([H])[H])C([H])([H])[H] | -1,566.44 |
[H]N([H])C(=O)C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,553.14 |
[H]C1=NOC([H])(C([H])([H])[H])C1([H])N([H])[H] | -1,447.98 |
[H]C#CC1([H])C([H])([H])C1([H])C#C[H] | -1,446.52 |
[H]C1=NOC([H])(C([H])=C([H])[H])C1([H])[H] | -1,428.24 |
[H]N=C([H])N(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,564.39 |
[H][C]1S[N]N=C1C([H])([H])C([H])([H])[H] | -1,686.67 |
[H]OC([H])(C#N)C#CC([H])([H])[H] | -1,299.39 |
[H]C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H] | -1,440.94 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C1([H])N([H])C1([H])[H] | -2,062.4 |
[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,844.56 |
[H]N1C([H])([H])C([H])(N([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -926.22 |
[H]N(C([H])([H])[H])C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,759.92 |
[H]OC([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,555.44 |
[H]C(OC1([H])C([H])([H])C1([H])[H])=C([H])C([H])([H])[H] | -1,697.04 |
[H]N(C([H])([H])C([H])([H])[H])S(=O)(=O)C([H])([H])[H] | -1,264 |
[H]C(=C(C([H])([H])N([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,791.15 |
[H]C(=O)C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,431.09 |
[H]C1=NSC([H])=C1[H] | -850.55 |
[H]C#CC1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,535.36 |
[H]OC([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,845.61 |
[H]N([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,631.59 |
[H]N(OC([H])([H])C([H])([H])[H])C(=O)C([H])([H])[H] | -1,519.2 |
[H]C1SN=C2C=1N([H])C2([H])[H] | -1,197.01 |
[H]OC1([H])C([H])([H])C1([H])N([H])[H] | -1,122.73 |
[H]C#CC#CC(=O)O[H] | -1,075.22 |
[H][C]([H])[N]N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,478.64 |
[H]C(=O)N(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,439.99 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,860.91 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])(O[H])C([H])([H])[H] | -1,799.27 |
[H]C([H])([H])C(C#N)=C(C([H])([H])[H])C([H])([H])[H] | -1,803.68 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,911.3 |
[H]C1=C([H])C([H])(C([H])([H])N([H])[H])C([H])([H])C1([H])[H] | -1,794.78 |
[H]N1C([H])([H])C([H])(OC([H])([H])[H])C1([H])C([H])([H])[H] | -1,703.82 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])C1([H])OC1([H])[H] | -1,693.77 |
[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])[H] | -1,356.26 |
[H]N1N=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,519.27 |
[H]C1C(=O)OC([H])([H])C=1N([H])[H] | -1,301.04 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,639.58 |
[H]C1SN=C2C=1C([H])([H])C2([H])[H] | -1,779.9 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,932.33 |
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,808.45 |
[H]C(=O)C(=C([H])[H])C([H])([H])C([H])=O | -1,390.01 |
[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,277.37 |
[H]C1([H])C2([H])OC1([H])C1([H])C([H])([H])C21[H] | -1,535.9 |
[H]O[N][C]([H])C([H])([H])C([H])([H])C#N | -1,268.21 |
[H]N([H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,485.61 |
[H]C#CC([H])([H])N([H])C(=N[H])C([H])([H])[H] | -1,507.74 |
[H]C#CC([H])(C#C[H])C([H])([H])[H] | -1,291.01 |
[H]C#CC(=C([H])C([H])([H])[H])C([H])([H])O[H] | -1,550.92 |
[H]OC([H])([H])C#CC([H])(O[H])C([H])([H])[H] | -1,494.62 |
[H]N([H])C1([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,735.84 |
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,602.07 |
[H][C]([H])[N]OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,400.71 |
[H]OC1([H])C([H])(OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,650.84 |
[H]N([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,934.31 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,716.77 |
[H]C1=NSC(=C1[H])C([H])([H])N([H])[H] | -1,314.63 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])C([H])=O | -1,517.47 |
[H]C([H])([H])C([H])([H])N1C(=O)C([H])([H])C1([H])[H] | -1,609.94 |
[H]C1=NSC([H])=C1C([H])([H])[H] | -1,148.94 |
[H]C#CC([H])([H])C(OC([H])([H])[H])=C([H])[H] | -1,543.69 |
[H]OC([H])([H])C([C]([H])[H])=C([H])[N]N([H])[H] | -1,456.32 |
[H]C([H])=C([H])C([H])(C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,787.75 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C([H])=C([H])[H] | -1,745.67 |
[H]C(=O)C([H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,587.07 |
[H][C]([N]N([H])[H])OC([H])([H])C([H])=C([H])[H] | -1,466.53 |
[H]C#CC1=NN=C([H])O1 | -1,040.33 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,553.26 |
[H]C(=O)N(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,604.42 |
[H]C([H])([H])C#CC1([H])OC1([H])C([H])([H])[H] | -1,549.51 |
[H]N(C(=O)C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,627.89 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,866.44 |
[H]O[N][C]([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,432.64 |
[H]C#CC([H])([H])C([H])([H])C([H])=C([H])[H] | -1,450.68 |
[H][C]([H])[N]OC([H])([H])[H] | -803.46 |
[H]C([H])=C([H])C([H])(C([H])=C([H])C([H])([H])[H])N([H])[H] | -1,775.71 |
[H]N([H])C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H] | -1,656.66 |
[H]C1([H])OC2([H])C(=O)C1([H])C2([H])[H] | -1,366.13 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,848.22 |
[H]N([H])C([H])(C(=O)OC([H])([H])[H])C([H])([H])[H] | -1,551.14 |
[H]C(=C([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,624.79 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])C([H])([H])N([H])[H] | -1,715.32 |
[H][C]([H])C(=C([H])[N]N([H])[H])C([H])([H])C([H])([H])[H] | -1,642.35 |
[H]N1C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,492.35 |
[H]C([H])=C([H])C([H])(C([H])=C([H])[H])C([H])=C([H])[H] | -1,755.39 |
[H]C#CS(=O)(=O)C([H])=C([H])[H] | -996.47 |
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