smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC1([H])C([H])(O[H])C1([H])N([H])[H] | -1,418.74 |
[H]OC1([H])C([H])([H])OC(=C([H])[H])C1([H])[H] | -1,524.73 |
[H]C(=O)C1=C([H])C([H])([H])OC1([H])[H] | -1,392.02 |
[H]C(=O)C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,565.33 |
[H]O[N]C([H])=C([H])[C]([H])C([H])([H])O[H] | -1,364.59 |
[H]C#CC([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,597 |
[H]C1([H])OC2([H])OC([H])([H])C1([H])C2([H])[H] | -1,531.76 |
[H]C1SN=C(C=1C([H])([H])[H])N([H])[H] | -1,421.2 |
[H]C#C[C]([H])[N]N([H])C([H])([H])C([H])([H])[H] | -1,476.52 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,637.38 |
[H]C([H])=C1C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,720.37 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])=O | -1,559.65 |
[H]C#CC([H])(OC([H])([H])[H])C([H])=C([H])[H] | -1,534.11 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,905.71 |
[H]OC([H])([H])C1([H])N([N][C]([H])[H])C1([H])[H] | -1,410.94 |
[H]C#CC1([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,541.37 |
[H]C([H])=C1OC(=O)C([H])([H])C1([H])[H] | -1,414.66 |
[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,862.12 |
[H]N(C([H])([H])[H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,663.07 |
[H]C([H])([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,836.25 |
[H]C#CC(=O)N([H])C([H])=N[H] | -1,178.98 |
[H]C1OC([H])=C(C=1[H])C([H])([H])N([H])[H] | -1,469.08 |
[H]C#CC([H])([H])C#CC([H])=C([H])[H] | -1,447.48 |
[H]C([H])=C([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,904.03 |
[H]N=C(N([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,659.71 |
[H]C1=C([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C1([H])[H] | -1,800.9 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])C([H])([H])N([H])[H] | -1,727.43 |
[H]OC([H])([H])C(OC([H])([H])[H])=C([H])[H] | -1,350.25 |
[H]C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,719.24 |
[H]C1=N[N]S[C]1C([H])=C([H])[H] | -1,144.85 |
[H]C([H])(C#N)C([H])([H])C#N | -1,112.08 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,783.29 |
[H]C12OC3([H])C([H])(O1)C3([H])C2([H])[H] | -1,378.05 |
[H]OC1C([H])=C([H])N(O[H])C=1[H] | -1,116.01 |
[H]C([H])=C([H])C#CC#N | -1,053.94 |
[H]C([H])=C([H])OC([H])=C([H])C([H])([H])C([H])([H])[H] | -1,703.61 |
[H]N1N=C(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,423.21 |
[H]ON1C([H])=C([H])C([H])=C1[H] | -1,146.37 |
[H]N1C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])[H] | -1,904.4 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H] | -1,693.64 |
[H]C([H])=C([H])C1([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,778.55 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H] | -1,724.63 |
[H]C(=O)C1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,510.34 |
[H]OC(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,554.25 |
[H]N(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,055.72 |
[H]C#CC(=O)N(O[H])C([H])([H])[H] | -1,216.53 |
[H]N1C([H])([H])C1([H])C(=O)C#N | -1,316.15 |
[H]C(=O)C1SC([H])=C([H])C=1[H] | -1,369.09 |
[H][C]([H])C([H])=C([H])[N]OC([H])([H])[H] | -1,259.54 |
[H]C([H])([H])OC([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,656.28 |
[H]C(C(=O)C([H])([H])[H])=C([H])N([H])[H] | -1,313.99 |
[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,641.43 |
[H][N][C]1OC([H])([H])C([H])([H])N1C([H])([H])[H] | -1,480.05 |
[H]C1([H])C([H])([H])C1([H])S(=O)(=O)C([H])([H])[H] | -1,417.75 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,551.39 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,787.53 |
[H]OC1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H] | -1,665.52 |
[H]C#CC([H])([H])C(=O)C#N | -1,156.77 |
[H]C(=O)N(C([H])=O)C([H])=C([H])[H] | -1,280.55 |
[H]OC([H])([H])C(C([H])=O)=C([H])N([H])[H] | -1,276.17 |
[H]C1=NOC2([H])C([H])([H])C1([H])C2([H])[H] | -1,414.7 |
[H]C1=NOC([H])([H])OC([H])([H])C1([H])[H] | -1,361.56 |
[H]C(=O)C([H])=C(C([H])=O)N([H])[H] | -1,403.57 |
[H]N(C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -2,058.97 |
[H]C([H])([H])C1(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H] | -1,726.57 |
[H]C1C(=O)C([H])=C(C=1[H])N([H])[H] | -1,339.76 |
[H]OC([H])([H])C#CC1([H])N([H])C1([H])[H] | -1,328.7 |
[H]O[N][C]([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,576.15 |
[H]C1OC([H])([H])C([H])([H])C(=O)C=1[H] | -1,405.83 |
[H]C#CC#CC([H])([H])C#C[H] | -1,283.19 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,418.76 |
[H]C1C([H])=C(N([H])C=1C([H])([H])[H])C([H])([H])[H] | -1,477.58 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])OC([H])([H])[H] | -1,640.22 |
[H]OC([H])([H])C1=NN([H])C([H])([H])C1([H])[H] | -1,246.66 |
[H]C#CC([H])([H])OC(=N[H])N([H])[H] | -1,611.74 |
[H]C1([H])OC([H])([H])C2(O1)C([H])([H])C2([H])[H] | -1,508.99 |
[H]C#CC1=NSC([H])=C1[H] | -1,146.75 |
[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,846.85 |
[H]N(C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,758.24 |
[H]C([H])=C([H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,920.97 |
[H]OC([H])([H])C1([H])C([H])(O[H])C1([H])N([H])[H] | -1,519.19 |
[H]C([H])([H])C([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,802.17 |
[H]OC([H])([H])C([H])([H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,715.39 |
[H]N([H])C([H])([H])C1([H])OC1([H])[H] | -1,118.53 |
[H]C(=O)C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,529.28 |
[H]OC([H])([H])C1([H])N([H])C([H])([H])C1([H])O[H] | -1,389.73 |
[H]C([H])([H])C([H])(C(=O)C#N)C([H])([H])[H] | -1,467.66 |
[H]OC([H])([H])C([H])([H])C(OC([H])([H])[H])=C([H])[H] | -1,648.5 |
[H][C]([N]OC([H])([H])OC([H])([H])[H])C([H])([H])[H] | -1,491.69 |
[H]C(=O)N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,745.44 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,924.83 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,316.14 |
[H]C([H])([H])ON=C(C#N)C([H])([H])[H] | -1,305.65 |
[H]N([H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,622.21 |
[H]C(=O)N([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,604.22 |
[H]C(=O)C1([H])N([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,582.53 |
[H]N([H])C([H])([H])C1([H])N([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,425.78 |
[H]C1=C([H])C2([H])C([H])([H])OC1([H])C2([H])[H] | -1,581.59 |
[H]C1OC([H])=C([H])C([H])=C([H])C=1[H] | -1,437.73 |
[H]C(=O)C([H])=C([H])N(C([H])([H])[H])C([H])([H])[H] | -1,593.4 |
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