smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,717.55 |
[H]OC(=O)C(=C([H])[H])C([H])([H])[H] | -1,247.44 |
[H]C1=NOC([H])([H])C1([H])[H] | -980.76 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,617.81 |
[H]C1=NOC2([H])C([H])([H])N([H])C12[H] | -1,293.27 |
[H][C]([H])[N]OC([H])([H])OC([H])=C([H])[H] | -1,345.32 |
[H]C#CC(=N[H])N(O[H])C([H])([H])[H] | -1,266.16 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])O[H] | -1,396.99 |
[H]C(=O)C1=NSC([H])=C1[H] | -1,115.27 |
[H]C#CC(=O)C([H])=O | -927.43 |
[H]C#CC(C#C[H])(O[H])C([H])([H])[H] | -1,385.08 |
[H]N([H])N=C1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,659.18 |
[H]OS([O])([O])C(=C([H])[H])C([H])([H])[H] | -1,579.28 |
[H]C([H])([H])OC([H])([H])C([H])(C#N)C([H])([H])[H] | -1,592.58 |
[H]C1ON(C(=O)C=1[H])C([H])([H])[H] | -1,256.3 |
[H]C#CC([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,750.39 |
[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,688.27 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,322.48 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,415.86 |
[H][C]([H])[N]OC([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,565.88 |
[H]C(=C([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,754.18 |
[H]N1C([H])([H])C2([H])N([H])C2([H])C1([H])[H] | -1,353.02 |
[H]N([H])C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,777.9 |
[H]C([H])=C([H])OC([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,717.74 |
[H]C1=NN=C([H])C2([H])OC12[H] | -1,165.21 |
[H]C([H])=C1OC([H])=C([H])C([H])([H])C1([H])[H] | -1,581.91 |
[H][C]([H])[N]N([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,628.38 |
[H]C1C(C#N)=C([H])N([H])C=1[H] | -1,293.74 |
[H]C1([H])C(=O)C([H])([H])C1([H])C#N | -1,453.71 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C#N | -1,522.92 |
[H]C([H])=C([H])C(OC([H])([H])C([H])([H])[H])=C([H])[H] | -1,707.7 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,855.61 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,696.08 |
[H]C1OC(=C(C=1[H])C([H])([H])[H])C([H])([H])[H] | -1,604.99 |
[H]C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,715.05 |
[H]N([H])C([H])([H])C1([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,786.04 |
[H]O[N][C]([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,497.98 |
[H]C1=NC2([H])C([H])([H])C([H])(N1[H])C2([H])[H] | -1,528.48 |
[H]C(=O)OC([H])([H])C([H])([H])C([H])([H])[H] | -1,380.38 |
[H]OC([H])([H])[C]([H])[N]N1C([H])([H])C1([H])[H] | -1,468.02 |
[H]OC([H])([H])C([H])(C([H])=O)N([H])C([H])([H])[H] | -1,528.09 |
[H]C1C(=O)C(=O)N([H])C=1[H] | -1,240.61 |
[H]N([H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,541.07 |
[H]C#CC([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,760.54 |
[H]N=C1C([H])=C([H])SN1C([H])([H])[H] | -1,296.74 |
[H]C([H])([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,746.71 |
[H]N(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,760.75 |
[H]N(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,055.09 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,789.77 |
[H]OC([H])([H])C([H])([H])N([N][C]([H])[H])C([H])([H])[H] | -1,562.12 |
[H]C([H])([H])C1([H])OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,853.06 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,783.97 |
[H][C]([N]N([H])C([H])([H])[H])C(=O)C([H])([H])[H] | -1,456.12 |
[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C#N | -1,478.89 |
[H]C([H])=C([H])C([H])(C#N)C([H])([H])[H] | -1,359.44 |
[H]C#CC1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,542.04 |
[H][C]([N]OC([H])=O)C([H])([H])C([H])([H])[H] | -1,382.32 |
[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,774.79 |
[H]C([H])=C([H])C1=C([H])C([H])=C([H])N1[H] | -1,907.37 |
[H]C1=C(C([H])([H])OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,720.47 |
[H]OC([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H] | -1,603.22 |
[H]N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[H] | -1,628.37 |
[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,429.92 |
[H][N][C]1SC([H])=C(N1[H])C([H])([H])[H] | -1,408.29 |
[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])O[H] | -1,642.19 |
[H]C(=O)C([H])=C([H])C([H])=C([H])[H] | -1,287.12 |
[H]O[N][C]([H])C#CC([H])([H])N([H])[H] | -1,575.59 |
[H]C(C#N)=C([H])C1([H])OC1([H])[H] | -1,304.19 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,926.68 |
[H]C(=O)N([H])N([H])C([H])([H])C([H])=C([H])[H] | -1,456.37 |
[H]C(=O)C#CC([H])=C([H])C([H])([H])[H] | -1,423.32 |
[H]C#CC1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,606.29 |
[H]OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,850.65 |
[H]C([H])([H])C([H])([H])OC([H])([H])C1([H])OC1([H])[H] | -1,634.43 |
[H]C#CC(C#N)=NO[H] | -1,169.02 |
[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | -1,503.7 |
[H]OC([H])([H])C([H])([H])C#CC([H])=C([H])[H] | -1,554.71 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,716.13 |
[H]C#CC([H])(C#C[H])C#C[H] | -1,277.49 |
[H]C1=C(OC([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,583.01 |
[H]C(=O)OC1([H])C([H])([H])N([H])C1([H])[H] | -1,615.04 |
[H]O[N][C]([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,353.46 |
[H]N([H])C1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,735.44 |
[H]C1=NOC2([H])C([H])([H])C([H])([H])C12[H] | -1,426.86 |
[H]C(=O)C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,727.42 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,899.39 |
[H]C([H])=C(C(=O)N([H])[H])C([H])([H])N([H])[H] | -1,277 |
[H]C(=O)C([H])(C([H])=O)N([H])C([H])([H])[H] | -1,391.19 |
[H]C([H])([H])OC([H])([H])C([H])([H])[H] | -1,096.09 |
[H]C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,754.89 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,250.33 |
[H][N]C1=C([C]([H])[H])C([H])=C([H])N1[H] | -1,448.88 |
[H]C#CC([H])(O[H])C([H])=O | -1,058.82 |
[H]C#CC(=O)N(N([H])[H])C([H])([H])[H] | -1,299.23 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,867.93 |
[H]N1C([H])([H])C([H])([H])C([H])([H])S1(=O)=O | -1,297.16 |
[H]N=C(N(O[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,575.72 |
[H]C1([H])C(=O)C2([H])C([H])([H])C1([H])C2([H])[H] | -1,580.88 |
[H]C([H])=C([H])OC([H])([H])[H] | -953.53 |
[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,752.2 |
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