smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N1C([H])([H])C1([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,704.84 |
[H]OC1([H])C([H])(C([H])=C([H])[H])C1([H])N([H])[H] | -1,572.1 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,600.11 |
[H]C#CC(=C([H])[H])C1([H])OC1([H])[H] | -1,393.8 |
[H]C#CC([H])(C([H])=O)C([H])([H])C([H])([H])[H] | -1,558.94 |
[H]OC([H])(C([H])([H])N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,588.03 |
[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])=O | -1,409.01 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H] | -1,703.41 |
[H]C(=O)N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,751.84 |
[H]C([H])([H])C1([H])N(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,606.3 |
[H]C(C#N)=C([H])C1([H])C([H])([H])C1([H])[H] | -1,511.72 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,765.71 |
[H][C]([H])[N]OC([H])([H])C([H])=C([H])[H] | -1,251.48 |
[H]C#CC([H])([H])N([H])C([H])([H])C([H])([H])N([H])[H] | -1,625.21 |
[H]O[N][C]([H])C([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,559.93 |
[H]N([H])C1([H])C([H])([H])OC([H])([H])C1([H])N([H])[H] | -1,603.15 |
[H]C1=NN([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,574.02 |
[H]C([H])([H])C1=NSN=C1C([H])([H])[H] | -1,375.77 |
[H]N([H])C1([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,614.04 |
[H]C([H])=C([H])C([H])([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,914.57 |
[H]C([H])=C1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,362.52 |
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,686.25 |
[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H] | -1,650.82 |
[H]C#CC(=N[H])N([H])OC([H])([H])[H] | -1,264.86 |
[H]OC([H])([H])C([H])(N([H])[N][C]([H])[H])C([H])([H])[H] | -1,577.79 |
[H]C1=C([H])C([H])(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,545.88 |
[H]OC([H])([H])C#CC([H])([H])C#N | -1,459.03 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,920.96 |
[H]C(=O)C([H])=C(C([H])=C([H])[H])C([H])([H])[H] | -1,582.93 |
[H]C([H])=C1C(=O)C([H])([H])OC1([H])[H] | -1,392.04 |
[H]C([H])=C1C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,771.85 |
[H]N(C(=NC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,503.06 |
[H]C1OC2([H])C([H])([H])C2([H])OC=1[H] | -1,311.19 |
[H]C(=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -2,049.81 |
[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,897.65 |
[H]C([H])=C([H])C([H])([H])N([H])C(=S)N([H])[H] | -1,296.13 |
[H]C#CC(=N[H])N([H])C([H])=O | -1,344.27 |
[H]OC(=O)C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,543.15 |
[H]N([H])C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,791.1 |
[H]C([H])=C([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,690.93 |
[H]C1=NN2C([H])(C([H])([H])[H])C2([H])C1([H])[H] | -1,505.88 |
[H]C1=NOC2([H])C1([H])C2([H])N([H])[H] | -1,296.11 |
[H]C#CC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,764.64 |
[H]OC1(C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,697.1 |
[H]C#CC([H])([H])C1([H])N([H])C1([H])[H] | -1,314.5 |
[H]OC1(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,711.1 |
[H]C#C[C]([H])[N]OC([H])([H])C([H])([H])[H] | -1,396.15 |
[H]C#CC(=C([H])C([H])=O)N([H])[H] | -1,560.72 |
[H]C(=O)C(=C([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,586.31 |
[H]OC1=C([H])C([H])=C([H])N1C([H])([H])[H] | -1,476.14 |
[H]C1=C([H])C2([H])N(C([H])([H])[H])C1([H])C2([H])[H] | -1,612.35 |
[H]C#CC(=O)C([H])([H])C([H])=O | -1,229.19 |
[H]C1=C([H])C([H])(C#N)C([H])([H])C1([H])[H] | -1,532.72 |
[H]C1=NN([H])C([H])(C([H])([H])[H])C([H])([H])O1 | -1,463.01 |
[H]N1C(=O)C([H])(C([H])([H])[H])C1([H])[H] | -1,315.29 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N | -1,506.3 |
[H]O[N]C([H])=C(C#N)[C]([H])[H] | -1,315.13 |
[H]C([H])=C(C([H])([H])[H])S(=O)(=O)C([H])([H])[H] | -1,296.14 |
[H]N=C(C#CC([H])([H])[H])N([H])O[H] | -1,282.56 |
[H]C1=NN([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,505.25 |
[H]C(=C(C#N)C([H])([H])[H])C([H])([H])[H] | -1,365.77 |
[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[H] | -1,683.49 |
[H]C(=O)C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,719.92 |
[H]OC([H])(C([H])=C([H])[H])C([H])=C([H])C([H])([H])[H] | -1,705.55 |
[H]C([H])=C([H])C([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,906.2 |
[H]N([H])C1([H])C([H])([H])OC1([H])[H] | -1,118.32 |
[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,929.37 |
[H][C]([H])[N]N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,356.65 |
[H]N=C([H])N(C([H])=C([H])[H])C([H])([H])[H] | -1,362.85 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,270.06 |
[H]C1C(=NN([H])C=1[H])C([H])([H])[H] | -1,255.94 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,772.08 |
[H]C#CC([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,583.42 |
[H]C(=O)N(C([H])=O)C([H])([H])C([H])([H])[H] | -1,430.49 |
[H]C1C(=C([H])N([H])C=1C([H])([H])[H])N([H])[H] | -1,517.5 |
[H]OC1(C([H])=C([H])[H])C([H])([H])N([H])C1([H])[H] | -1,762.76 |
[H]C([H])(C#N)C#CC#N | -1,093.99 |
[H]OC(C([H])=C([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,854.7 |
[H]OC([H])(C#N)C([H])([H])N([H])C([H])([H])[H] | -1,466.67 |
[H]C1=NN2C([H])([H])C2(C([H])([H])[H])C1([H])[H] | -1,506.19 |
[H][C]([N]C([H])([H])[H])N([H])C([H])([H])C([H])=O | -1,470.4 |
[H]C#CC1=NN=C([H])S1 | -1,446.62 |
[H]C([H])=C([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,842.96 |
[H]C([H])(C#N)C1([H])OC1([H])[H] | -1,152.1 |
[H]C#CC1([H])OC1([H])C([H])([H])O[H] | -1,339.64 |
[H]OC([H])([H])C#CC#N | -992.26 |
[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,418.62 |
[H]C1=NN([H])C([H])([H])C(=O)C1([H])[H] | -1,422.32 |
[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,472.6 |
[H]C#CC([H])(N([H])[H])C([H])([H])C([H])=C([H])[H] | -1,615.99 |
[H]C([H])([H])C([H])([H])C1(OC1([H])[H])C([H])([H])C([H])([H])[H] | -1,844.46 |
[H]C#CC([H])(O[H])C([H])([H])N([H])C([H])([H])[H] | -1,558.01 |
[H]C([H])=C1C([H])=C([H])C(=C([H])[H])C1([H])[H] | -1,650.42 |
[H]C(=O)C([H])(C#N)C([H])=C([H])[H] | -1,318.51 |
[H]N([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,920.21 |
[H]OC1OC([H])=C([H])C=1[H] | -1,108.37 |
[H]C(=O)C(=C([H])[H])C1([H])OC1([H])[H] | -1,368.06 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,046.1 |
[H]OC1([H])C([H])=NOC([H])([H])C1([H])[H] | -1,437.87 |
[H]C([H])=C1C([H])([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,783.16 |
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