smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1=C([H])C([H])(OC1([H])[H])C([H])([H])[H] | -1,424.25 |
[H]C([H])=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,917.09 |
[H]C1=C([H])N(C(=O)N1[H])C([H])([H])[H] | -1,374.87 |
[H]OS([O])([O])C([H])([H])C([H])([H])C([H])([H])[H] | -1,437.2 |
[H]N=C([H])N([H])C([H])([H])C([H])([H])C([H])=O | -1,470.63 |
[H]C([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,254.34 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C#N | -1,495.74 |
[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,853.29 |
[H]C([H])=C([H])C1([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,914.06 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,487.82 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,900.09 |
[H]C#CC#CC#CC([H])([H])[H] | -1,263.34 |
[H]C1([H])C([H])(C#N)C1([H])C#N | -1,262.45 |
[H]C([H])=C([H])C(=O)C(=C([H])[H])C([H])([H])[H] | -1,582.39 |
[H][C]([H])[N]OC1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,545.91 |
[H]C1([H])OC([H])(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,696.51 |
[H]N([H])C(=S)N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,228.05 |
[H]C#C[C]([N][N][C]([H])[H])C([H])([H])[H] | -1,343.14 |
[H]C([H])([H])C1(C(=O)OC1([H])[H])C([H])([H])[H] | -1,544.19 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,840.74 |
[H]OC1=NN=C([H])C([H])=C1[H] | -1,351.87 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])=O | -1,367.87 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,783.36 |
[H]C1C(=C([H])N([H])C=1[H])N([H])[H] | -1,254.78 |
[H]N1C(=O)C([H])([H])C(=O)C1([H])[H] | -1,282.45 |
[H]OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H] | -1,712.86 |
[H]C1=C(OC([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,728.49 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,705.39 |
[H]C(=C([H])C([H])([H])C#N)C([H])([H])[H] | -1,362.59 |
[H]OC([H])([H])C(C#N)=C([H])C([H])([H])[H] | -1,459.48 |
[H]O[N]C([H])=C([C]([H])N([H])[H])C([H])([H])[H] | -1,444.18 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,921.45 |
[H]OC1([H])C([H])([H])OC1([H])C([H])([H])N([H])[H] | -1,514.52 |
[H]N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,760.86 |
[H]C1([H])OS([O])([O])C([H])([H])C1([H])[H] | -1,223.34 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])C#N | -1,657.38 |
[H]C1OC([H])([H])C([H])([H])OC=1[H] | -1,222.66 |
[H]C(=C([H])C1([H])N([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,917.04 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,617.04 |
[H]C1=NN(C(=C1[H])C([H])([H])[H])C([H])([H])[H] | -1,653.88 |
[H]C([H])=C([H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,760.52 |
[H]C#CC(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,752.35 |
[H]C1([H])OC2(OC1([H])[H])C([H])([H])C2([H])[H] | -1,509.06 |
[H]C1([H])C2([H])OC2([H])C2([H])C([H])([H])C12[H] | -1,430.71 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,899.42 |
[H]OC1C([H])=C(O[H])N([H])C=1[H] | -1,530.23 |
[H]OC1([H])C([H])([H])N([H])C1([H])C([H])=C([H])[H] | -1,191.46 |
[H]C([H])([H])C#CC#CC#N | -1,920.45 |
[H]C([H])=C1OC([H])([H])C(=C([H])[H])C1([H])[H] | -1,580.3 |
[H]C(=O)N=C([H])N1C([H])([H])C1([H])[H] | -1,130.71 |
[H]C([H])(C#N)C1([H])C([H])([H])C1([H])[H] | -1,357.68 |
[H]C1OC([H])([H])C([H])([H])C([H])(C=1[H])N([H])[H] | -1,597.51 |
[H]C#CS([O])([O])OC([H])([H])[H] | -1,203.4 |
[H][C]1S[N]N=C1C([H])=C([H])[H] | -1,145.6 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,716.52 |
[H]C1=C(OC([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | -1,728.41 |
[H]OC1SC([H])=C([H])C=1N([H])[H] | -1,318.79 |
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,911.76 |
[H]C([H])([H])OC([H])([H])[H] | -796.98 |
[H]C([H])=C1OC([H])([H])OC1=C([H])[H] | -1,381.73 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H] | -1,726.17 |
[H]C1([H])OC([H])(C1([H])[H])C1([H])OC1([H])[H] | -1,490.43 |
[H]C(=O)N([H])C(=NC([H])([H])[H])C([H])([H])[H] | -1,489.23 |
[H]OC1C(=NSC=1[H])C([H])([H])[H] | -1,548.39 |
[H][C]([N]OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,697.32 |
[H]N(C(=O)C([H])([H])[H])C([H])([H])C#N | -1,360.84 |
[H]C([H])=C([H])C#CC([H])([H])C([H])([H])[H] | -1,458.58 |
[H]OC1(C([H])=O)C([H])([H])C([H])([H])C1([H])[H] | -1,513.15 |
[H]C([H])([H])C(C#N)(C#N)C([H])([H])[H] | -1,402.64 |
[H]C([H])([H])C#CC([H])([H])N1C([H])([H])C1([H])[H] | -1,610.14 |
[H]OC1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,844.38 |
[H]N1C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,445.46 |
[H]C#C[C]([H])[N]N([H])C([H])=O | -1,363.19 |
[H]OC1([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])[H] | -1,634.74 |
[H]C(C(=NN([H])[H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,647.61 |
[H]OC1(C([H])=C([H])[H])C([H])([H])OC1([H])[H] | -1,494.75 |
[H]C1C([H])=C(OC([H])([H])[H])N([H])C=1[H] | -1,470.81 |
[H]OC([H])([H])C([H])(O[H])C([H])([H])C([H])=C([H])[H] | -1,650.49 |
[H]C1([H])OC([H])([H])C2([H])OC12[H] | -1,211.77 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H] | -1,633.1 |
[H]C1=NOC([H])(C1=C([H])[H])C([H])([H])[H] | -1,437.02 |
[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,856.83 |
[H]C(=C(C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,919.48 |
[H]OC([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])O[H] | -1,671.43 |
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,525.43 |
[H]C([H])=C([H])C1=C([H])C([H])=C([H])C1([H])[H] | -1,649.39 |
[H]C#CC(=C([H])C#N)C([H])([H])[H] | -1,362.96 |
[H]N1N=C(OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,452.81 |
[H]C#C[C]1S[N]N=C1[H] | -1,444.4 |
[H]C([H])([H])OC1(OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,630.89 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,851.51 |
[H]N=C(C([H])=C([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,648.91 |
[H]OC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,789.35 |
[H]C#CC([H])([H])C#CC([H])=O | -1,255.76 |
[H]ON1N=C(C([H])=C1[H])C([H])([H])[H] | -1,317.11 |
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,700.02 |
[H][C]1O[N][C]2[C]1N([H])C2([H])[H] | -1,130.2 |
[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])=C([H])[H] | -1,649.25 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,455.68 |
[H]OC([H])([H])C1([H])N([H])N=C([H])C1([H])[H] | -1,256.09 |
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