smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1=NOC([H])(OC([H])([H])[H])C1([H])[H] | -1,365.72 |
[H]C(=O)C([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,718.83 |
[H]C([H])=C([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,543.96 |
[H]C1OC([H])([H])OC=1C([H])([H])[H] | -1,221.82 |
[H]N([H])C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,858.76 |
[H]C([H])=C([H])C(=C([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,921.19 |
[H]C(=O)N([H])OC([H])([H])C([H])=C([H])[H] | -1,365.61 |
[H]C1=C([H])C([H])(N([H])[H])C([H])([H])C1([H])[H] | -1,499.26 |
[H]OC([H])([H])C([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,647.04 |
[H]C#CC1([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,544.56 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,558.01 |
[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,791.56 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,157.46 |
[H]C#CC(=N[H])N([H])C([H])([H])[H] | -1,206.25 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,547.77 |
[H]OC([H])(C([H])([H])[H])C1(OC1([H])[H])C([H])([H])[H] | -1,649.24 |
[H]OC([H])(C#N)C1([H])N([H])C1([H])[H] | -1,713.6 |
[H]N1C([H])([H])C(N([H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H] | -1,771.71 |
[H]O[N][C]([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,496.68 |
[H]C1=NOC([H])([H])C1([H])N([H])C([H])([H])[H] | -1,435.39 |
[H]C#CC#CC(=C([H])[H])C([H])([H])[H] | -1,446.63 |
[H]C([H])([H])C1([H])C([H])([H])OC(=O)C1([H])[H] | -1,556.99 |
[H]N([H])C1([H])C([H])([H])C2([H])OC1([H])C2([H])[H] | -1,576.01 |
[H]C#C[C]([H])[N]OC([H])=O | -1,304.85 |
[H]OC([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H] | -1,524.83 |
[H]OC([H])([H])C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,861.53 |
[H][C]([H])[N]OC([H])(OC([H])([H])[H])C([H])([H])[H] | -1,490.98 |
[H]C1([H])OC([H])([H])C([H])(O1)C([H])([H])C([H])([H])[H] | -1,659.13 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,775.44 |
[H]C1=C([H])S([O])([O])OC1([H])[H] | -1,229.27 |
[H]C1([H])N2C([H])([H])C([H])(C2([H])[H])C([H])([H])C1([H])[H] | -1,774.75 |
[H]C1C(C#N)=NN([H])C=1[H] | -1,157.45 |
[H]C1=C([H])C([H])(C#N)OC1([H])[H] | -1,322.71 |
[H]N(C([H])([H])[H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,848.92 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])C#N | -1,458.63 |
[H]N([H])N=C(C([H])([H])[H])C1([H])OC1([H])[H] | -1,428.62 |
[H]C([H])([H])C([H])([H])C(=O)C1([H])OC1([H])[H] | -1,512.8 |
[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,836.17 |
[H]C1([H])OC([H])([H])C([H])([H])OC1([H])[H] | -1,359.51 |
[H]C1([H])OC([H])([H])C([H])(C#N)C1([H])[H] | -1,468.54 |
[H]C1C([H])=C([H])C2([H])C([H])([H])C2([H])C=1[H] | -1,242.64 |
[H]N([H])C([H])([H])C(=O)N1C([H])([H])C1([H])[H] | -1,406.85 |
[H]OC([H])([H])C(C(=O)N([H])[H])=C([H])[H] | -1,259.05 |
[H]C([H])([H])C1([H])OC(=O)C([H])([H])C1([H])[H] | -1,559.6 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,935.47 |
[H]C([H])([H])C1=NON=C1C([H])([H])[H] | -1,316.19 |
[H]OC([H])(C(=O)N([H])[H])C([H])([H])C([H])([H])[H] | -1,561.71 |
[H]C#CC([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])[H] | -1,692.21 |
[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])N([H])[H] | -1,714.63 |
[H]C1C([H])=C([H])C(C=1[H])(N([H])[H])C([H])([H])[H] | -1,794.95 |
[H]C#CC(C#CC([H])([H])[H])=C([H])[H] | -1,455.32 |
[H]C(=O)C([H])([H])C#CC([H])=C([H])[H] | -1,421.77 |
[H]C([H])([H])C1=NOC([H])([H])C1([H])C([H])([H])[H] | -1,577.58 |
[H]OC([H])([H])S(=O)(=O)C([H])([H])C([H])([H])[H] | -1,634.78 |
[H]C(=O)C([H])=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,724.08 |
[H]N([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,783.48 |
[H]C1SC(=C(C=1[H])C([H])([H])[H])C([H])([H])[H] | -1,371.53 |
[H][C]([H])[N]N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,372.48 |
[H][N][C]([H])N1OC([H])([H])C([H])=C1[H] | -1,464.4 |
[H]C1([H])N(C(=O)C#N)C1([H])[H] | -1,293.39 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,779.25 |
[H]OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])N([H])[H] | -1,719.23 |
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H] | -1,726.03 |
[H]O[N]C([H])=C([H])[C]([H])C([H])([H])[H] | -1,272.45 |
[H]C([H])=C([H])OC1([H])C([H])([H])N([H])C1([H])[H] | -1,562.32 |
[H]C1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,446.66 |
[H][N][C]1N([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,339.22 |
[H]C1SC([H])=C(C#N)C=1[H] | -1,052.74 |
[H]C#CC([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,681.81 |
[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C2([H])[H] | -1,700.64 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])C#N | -1,524.28 |
[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,550.3 |
[H]C([H])([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,628.6 |
[H]C([H])=C([H])[H] | -564.21 |
[H]C1([H])OC2([H])C([H])([H])OC2([H])C1([H])[H] | -1,467.54 |
[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,393.45 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,856.03 |
[H]C#CC([H])([H])C(=O)N([H])[H] | -1,162.19 |
[H]O[N][C]([H])OC1([H])C([H])([H])C1([H])[H] | -1,380.64 |
[H]C#CC([H])([H])N([H])C([H])([H])C#N | -1,362.1 |
[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])N([H])[H] | -1,717.04 |
[H]N([H])C(=O)C([H])([H])C#CC([H])([H])[H] | -1,464.74 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,218.16 |
[H]C1=NN([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,654.22 |
[H]C1C(=O)N([H])C([H])(C=1[H])C([H])([H])[H] | -1,492.93 |
[H]OC1([H])C2([H])N([H])C([H])([H])C1([H])C2([H])[H] | -1,579.98 |
[H]C1=NN([H])C2(C1([H])[H])C([H])([H])C2([H])[H] | -1,509.43 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,896.03 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,783.46 |
[H]C([H])([H])N1C([H])([H])C([H])(C#N)C1([H])[H] | -1,515.88 |
[H]C([H])=C1OC([H])([H])OC([H])=C1[H] | -1,386.56 |
[H]C([H])=C(C#N)C#N | -963.04 |
[H]N1C([H])([H])C([H])(C#N)C1([H])C([H])([H])[H] | -1,914.1 |
[H]C1OC([H])([H])OC([H])([H])C([H])([H])C=1[H] | -1,516.64 |
[H]C#CC1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,544.06 |
[H][C]([N]N([H])[H])C1([H])C([H])([H])OC1([H])[H] | -1,580.27 |
[H][C](C([H])=C([H])[N]N([H])[H])C([H])([H])C([H])([H])[H] | -1,644.12 |
[H]C([H])([H])C(=O)S(=O)(=O)C([H])([H])[H] | -1,088.85 |
[H]C([H])([H])C(=O)C1([H])OC1([H])C([H])([H])[H] | -1,515.76 |
[H]C([H])=C([H])C(=O)OC([H])([H])C([H])([H])[H] | -1,538.53 |
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