smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C#CC(=O)C([H])([H])C([H])=C([H])[H] | -1,417.01 |
[H]N1C2([H])C3([H])OC([H])(C3([H])[H])C12[H] | -1,399.93 |
[H]C(C#N)=C(OC([H])([H])[H])N([H])[H] | -1,338.76 |
[H]C([H])([H])C([H])([H])C([H])([H])C#N | -1,210.27 |
[H]C1([H])C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H] | -1,673.89 |
[H]C#CC([H])([H])C(=O)O[H] | -1,088.49 |
[H]N(C(=NOC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,574.21 |
[H]N=C([H])N(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,651.18 |
[H]C#CC1([H])N([H])C1([H])C([H])=C([H])[H] | -1,768.04 |
[H]C1=NC([H])([H])C([H])(N1C([H])([H])[H])C([H])([H])[H] | -1,540.23 |
[H]N([H])C(=O)C([H])([H])N1C([H])([H])C1([H])[H] | -1,125.12 |
[H]N(C(=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,624.97 |
[H]C1OC([H])=C([H])C([H])([H])C([H])([H])C=1[H] | -1,580.39 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,623.4 |
[H]OC([H])([H])C#CC([H])([H])OC([H])([H])[H] | -1,482.56 |
[H]C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,268.15 |
[H]C(=C1C([H])([H])N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,540.54 |
[H]OC([H])([H])[C]([H])C([H])=C([H])[N]N([H])[H] | -1,282.81 |
[H]C([H])([H])C([H])(N1C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H] | -1,912.1 |
[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,551.14 |
[H]OC1(C([H])([H])[H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,716.28 |
[H]C1([H])C(=O)C2([H])N(C1([H])[H])C2([H])[H] | -1,344.27 |
[H][C]([N]N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,483.47 |
[H]C1=C(C([H])([H])[H])C2([H])OC2([H])C1([H])[H] | -1,570.77 |
[H]C1=NC([H])([H])C(=C([H])[H])N1C([H])([H])[H] | -1,534.19 |
[H]N1C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,506.9 |
[H]N(C([H])([H])[H])C([H])(C#N)C([H])([H])C([H])([H])[H] | -1,665.58 |
[H][C]1C([H])=C([N]C([H])([H])[H])ON1[H] | -1,310.76 |
[H]C(C#N)=C(C#N)N([H])[H] | -1,148.4 |
[H]N=C([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,805.7 |
[H]N([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,632.05 |
[H][N][C]1N([H])C(=C([H])[H])C([H])([H])C1([H])[H] | -1,366.48 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,699.08 |
[H]C(=O)C(=O)C([H])=C([H])N([H])[H] | -1,400.81 |
[H]C1=NN([H])C([H])=C1C([H])=C([H])[H] | -1,621.14 |
[H]OC1(C([H])=C([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,729.11 |
[H]C1=C(OC([H])([H])OC1([H])[H])C([H])([H])[H] | -1,525.14 |
[H][C]([N]OC([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H] | -1,563.15 |
[H]C(C#CC([H])([H])[H])=C([H])C([H])([H])[H] | -1,460.88 |
[H]N1C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,613.99 |
[H]C(C#N)=C(C#N)C([H])([H])[H] | -1,268.07 |
[H]C([H])=C1C([H])([H])OC([H])=C([H])C1([H])[H] | -1,579.47 |
[H]C#CC([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,606.14 |
[H]OC([H])([H])C1=NOC([H])=C1[H] | -1,274.15 |
[H]C#CC(=NN([H])[H])OC([H])([H])[H] | -1,276.14 |
[H]OC(=O)C([H])=C([H])C([H])([H])[H] | -1,248.18 |
[H]N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,458.71 |
[H]C([H])([H])OC([H])([H])C([H])([H])C1([H])OC1([H])[H] | -1,632.42 |
[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,705.73 |
[H]C1OC([H])=C(C=1N([H])[H])C([H])([H])[H] | -1,473.48 |
[H]C1=C([H])C([H])(N([H])[H])C2([H])OC12[H] | -1,440.02 |
[H]OC([H])([H])C1=NSC([H])=C1[H] | -1,785.12 |
[H]C([H])=C([H])OS([O])([O])C([H])([H])[H] | -1,316 |
[H]N1OC([H])([H])C([H])([H])C1=NC([H])([H])[H] | -1,437.23 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,571.53 |
[H]OC1([H])C([H])([H])N([H])C2([H])C([H])([H])C12[H] | -1,590.08 |
[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,890.32 |
[H]C([H])=C([H])C([H])(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,904.97 |
[H]C([H])=C([H])C1([H])C([H])(N([H])[H])C1([H])N([H])[H] | -1,642.93 |
[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,395.15 |
[H]C([H])([H])OC(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,844.87 |
[H]C#CC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | -1,750.24 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C1([H])OC1([H])[H] | -1,729.59 |
[H]C(=O)C1([H])OC([H])=C([H])C1([H])[H] | -1,389.22 |
[H]N1C2([H])C([H])([H])C1([H])C1([H])OC12[H] | -1,405.43 |
[H][C]([H])[N]N(C([H])([H])[H])C([H])([H])C#N | -1,366.13 |
[H]C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,911.04 |
[H]C([H])=C1OC([H])(C([H])=C1[H])C([H])([H])[H] | -1,589.17 |
[H]C1SN=C(C=1N([H])[H])C([H])([H])[H] | -1,211.08 |
[H]C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,861.22 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H] | -1,724.05 |
[H]C#CC#CC1([H])OC1([H])[H] | -1,234.05 |
[H]C#CC(=C([H])[H])C([H])([H])C#C[H] | -1,447.48 |
[H]OC([H])([H])C1([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,599.84 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C([H])=O | -1,517.02 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,710.27 |
[H]OC(=O)C([H])=C([H])C([H])=C([H])[H] | -1,404.39 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,762.49 |
[H]OC1([H])C([H])([H])C([H])(N([H])[H])C1([H])N([H])[H] | -1,580.81 |
[H]N(C(=O)N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,474.93 |
[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C21[H] | -1,709.2 |
[H]N([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,624.59 |
[H]C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,620.42 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,621.33 |
[H]C([H])=C([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,724.39 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])OC([H])([H])[H] | -1,640.13 |
[H]C#CC([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,757.72 |
[H]N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,760.97 |
[H]C(=O)C1([H])C(=O)C([H])([H])C1([H])[H] | -1,389.7 |
[H]N1C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,907.99 |
[H]OC([H])(C([H])([H])[H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,870.74 |
[H]C#CC([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,756.95 |
[H]N1C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H] | -1,593.15 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,761.37 |
[H]C(=O)OC([H])([H])C([H])([H])C([H])=C([H])[H] | -1,530.37 |
[H]ON=C(OC([H])=C([H])[H])C([H])([H])[H] | -1,362.61 |
[H]C1C(=O)OC([H])([H])C=1C([H])([H])[H] | -1,421.58 |
[H]C#CC([H])([H])OC(=C([H])[H])C([H])([H])[H] | -1,545.09 |
[H]C([H])=C([H])C1([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,699.52 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,682.72 |
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