smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]ON=C(C([H])([H])[H])C1([H])OC1([H])[H] | -1,353.27 |
[H]O[N][C]([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,706.45 |
[H][N][C]1N([H])C([H])=C([H])C1([H])C([H])([H])[H] | -1,000.01 |
[H]N(C([H])([H])C#N)C([H])([H])C#N | -1,269.63 |
[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,743.65 |
[H][C]([N]N([H])C([H])([H])C#N)C([H])([H])[H] | -1,384.38 |
[H]C#CC#N | -596.35 |
[H]ON(C(=O)C([H])=C([H])[H])C([H])([H])[H] | -1,375.66 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,628.17 |
[H]OC([H])([H])C([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,851.93 |
[H]N1C([H])([H])C([H])([H])N([H])C2([H])C([H])([H])C12[H] | -1,648.88 |
[H]C#CC([H])=C([H])C([H])([H])[H] | -1,158.13 |
[H]C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,422.95 |
[H]C([H])([H])C#CC1([H])N(C([H])([H])[H])C1([H])[H] | -1,763.88 |
[H]OC([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,786.83 |
[H]C1=NOC(=O)C([H])([H])C1([H])[H] | -1,323.46 |
[H]C1OC([H])([H])C([H])(C=1[H])N([H])C([H])([H])[H] | -1,584.43 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,046.88 |
[H]C#CC([H])(OC([H])([H])[H])C([H])([H])O[H] | -1,481.5 |
[H]OC1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,729.98 |
[H]C1=C([H])N([H])C(=C1C([H])([H])[H])C([H])([H])[H] | -1,780.77 |
[H]C(=O)N1C([H])([H])C(=O)C1([H])[H] | -1,241.96 |
[H]C1=C([H])C([H])(OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,723.12 |
[H]OC([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])O[H] | -1,668.51 |
[H]C1=NN([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,390.23 |
[H]OC(=O)C1([H])C([H])([H])N([H])C1([H])[H] | -1,395.2 |
[H]N([H])C1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,238.37 |
[H]C(OC([H])([H])[H])=C([H])C1([H])N([H])C1([H])[H] | -1,563.37 |
[H]N([H])N=C(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,589.29 |
[H]C#CC([H])([H])C#C[H] | -994.68 |
[H]OC([H])([H])C(=C([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,723.15 |
[H]C([H])([H])N1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,774.35 |
[H]C1=NN=C([H])C(O1)=C([H])[H] | -1,181.09 |
[H]C1([H])C([H])([H])C1([H])C(=O)C#N | -1,182.59 |
[H]C1SC(=C([H])C=1[H])C([H])([H])N([H])[H] | -1,440.43 |
[H]OC([H])([H])C([H])=C([H])C(=O)C([H])([H])[H] | -1,527.53 |
[H]C#CC1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,605.09 |
[H]C(C#N)=C([H])C#CC([H])([H])[H] | -1,769.32 |
[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,668.68 |
[H]C([H])=NN([H])C([H])=C([H])C#N | -1,254.11 |
[H]OC([H])([H])C1(C([H])([H])N([H])[H])C([H])([H])C1([H])[H] | -1,716.14 |
[H]C1=NSC([H])=C1N([H])C([H])([H])[H] | -1,657.73 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,782.73 |
[H]N([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,435.56 |
[H]C#CC([H])=C([H])C([H])([H])C([H])=C([H])[H] | -1,606.49 |
[H]OC([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,670.94 |
[H]C(=O)C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,575.89 |
[H]C1([H])C(=O)C([H])([H])C1([H])[H] | -1,131.38 |
[H]C(=O)C1=NOC([H])=C1[H] | -1,411.89 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,843.66 |
[H]C([H])=C([H])C(=C([H])[H])C([H])=C([H])[H] | -1,465.9 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])[H] | -1,256.77 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H] | -1,692.03 |
[H]C(=O)N([H])C([H])([H])C1([H])OC1([H])[H] | -1,451.03 |
[H]N1C([H])([H])C2([H])C([H])(N([H])[H])C2([H])C1([H])[H] | -1,651.81 |
[H]ON=C(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,566.16 |
[H]OC([H])([H])C1([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,718.15 |
[H]C#CC([H])([H])C([H])(O[H])C([H])=C([H])[H] | -1,548.36 |
[H]C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H] | -1,543.84 |
[H]OC([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,849.99 |
[H]OC([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,740.29 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,916.01 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,730.71 |
[H]C1=NSC(C([H])=C([H])[H])=C1[H] | -1,272.7 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])=O | -1,530.6 |
[H]OC1OC(=C([H])C=1[H])C([H])([H])[H] | -1,408.88 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,710.02 |
[H]C1=C([H])C([H])([H])C(=O)C1([H])[H] | -1,303.54 |
[H]C1([H])OC([H])([H])C1([H])[H] | -952.57 |
[H]N1C([H])([H])C([H])([H])C1([H])C(=O)C([H])([H])[H] | -1,585.65 |
[H]C1SC(=C([H])C=1N([H])[H])C([H])([H])[H] | -1,304.67 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,739.24 |
[H]N([H])C([H])([H])C1([H])C(=O)N([H])C1([H])[H] | -1,481.54 |
[H]C([H])=C([H])C([H])([H])C#CC#N | -1,184.76 |
[H][C]([N]OC([H])([H])C([H])=C([H])[H])C([H])([H])[H] | -1,553.18 |
[H]OC1=C([H])C([H])=C(N1[H])C([H])([H])[H] | -1,483.68 |
[H]C([H])([H])N(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,609.71 |
[H]OC1(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H] | -1,525.59 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])[H] | -1,152.68 |
[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,846.33 |
[H]N=C(N([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,606.43 |
[H]C(=O)C1([H])N([H])C1([H])C#N | -1,517.23 |
[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,448.78 |
[H]C([H])([H])C12C([H])([H])C([H])([H])OC1([H])C2([H])[H] | -1,711.75 |
[H]OC([H])(C([H])([H])[H])C([H])(C#N)C([H])([H])[H] | -1,601.97 |
[H]C#CC([H])([H])C([H])([H])C#N | -1,204.12 |
[H]N=C(C(=O)C([H])([H])C([H])([H])[H])N([H])[H] | -1,485.74 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])=C([H])[H] | -1,699.6 |
[H][C]([H])[N]N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,931.93 |
[H]C1SC(=C([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,445.25 |
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C1([H])[H] | -1,289.5 |
[H]C(C(=O)N([H])C([H])([H])[H])=C([H])N([H])[H] | -1,494.64 |
[H]C1OC([H])(C([H])([H])[H])C([H])([H])C=1C([H])([H])[H] | -1,727.03 |
[H]C1C(=O)N([H])N([H])C([H])([H])C=1[H] | -1,793.18 |
[H]N(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,913.2 |
[H]OC(=O)C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,543.82 |
[H]C#CC(C#N)=C([H])[H] | -1,058.34 |
[H]OC12C([H])([H])C([H])([H])N([H])C1([H])C2([H])[H] | -1,583.54 |
[H]C1=NN=C(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,659.76 |
[H]C(OC([H])([H])[H])=C([H])OC([H])([H])C([H])([H])[H] | -1,636.56 |
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