smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C([H])([H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,247.89 |
[H]C#CC1([H])C([H])=NOC1([H])[H] | -1,269.43 |
[H]C#CC([H])([H])N([H])C(=O)C([H])([H])[H] | -1,453.35 |
[H]C([H])([H])N1C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,770.08 |
[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,756.68 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,908.23 |
[H]C(=O)C(=O)C1([H])N([H])C1([H])[H] | -1,386.71 |
[H]C(=O)C1(C([H])([H])[H])C([H])([H])OC1([H])[H] | -1,509.03 |
[H]C([H])=C([H])C1(N([H])[H])C([H])([H])N([H])C1([H])[H] | -1,632.7 |
[H]N=C(C([H])=C([H])[H])N1C([H])([H])C1([H])[H] | -1,503.72 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,772.5 |
[H]C#CC([H])([H])C#CC([H])([H])O[H] | -1,389.28 |
[H]C(=O)C([H])=C(C([H])=C([H])[H])N([H])[H] | -1,462.97 |
[H][N]C1=C([H])[C]([H])C([H])(N1[H])C([H])([H])[H] | -1,513.4 |
[H]OC1ON=C([H])C=1C([H])([H])[H] | -1,264.35 |
[H]N=C([H])N([H])C([H])(C([H])([H])[H])C([H])([H])O[H] | -1,606.55 |
[H]OC1([H])C([H])([H])C1(N([H])[H])C([H])([H])C([H])([H])[H] | -1,719.81 |
[H]C([H])=C([H])C1([H])OC([H])([H])C1([H])N([H])[H] | -1,567.66 |
[H]OC([H])([H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,417.58 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,780.49 |
[H]OC1([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])[H] | -1,653.45 |
[H]C([H])=C(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,850.72 |
[H]C1=C([H])C2([H])C([H])([H])C2([H])N([H])C1([H])[H] | -1,644.84 |
[H]N=C(OC([H])([H])[H])N([H])C([H])([H])C([H])([H])[H] | -1,613.15 |
[H]C(=C(OC([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,850.2 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,064.19 |
[H]OC([H])(C([H])([H])[H])C1([H])OC([H])([H])C1([H])[H] | -1,649.39 |
[H]N=C1N([H])C([H])([H])C([H])(O[H])C1([H])[H] | -1,432.81 |
[H]N1C([H])(C#N)C1([H])C([H])([H])[H] | -1,225.47 |
[H]N([H])C(=O)C1([H])C([H])([H])OC1([H])[H] | -1,657.83 |
[H]C#CC(C([H])=C([H])[H])=C([H])C([H])([H])[H] | -1,610.77 |
[H]OC([H])([H])C(=NN([H])C([H])([H])[H])C([H])([H])[H] | -1,581.3 |
[H]N([H])C1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H] | -1,714.67 |
[H]C(=O)C1([H])N([H])C([H])([H])C1([H])C([H])([H])[H] | -1,576.85 |
[H]C([H])=C1C([H])([H])C([H])=C([H])C1([H])[H] | -1,485.72 |
[H]C1=NOC2([H])C([H])([H])C2([H])O1 | -1,159.62 |
[H]C#CC([H])=C(C([H])=C([H])[H])C([H])([H])[H] | -1,614.34 |
[H]N(C(=O)C#CC([H])([H])[H])C([H])([H])[H] | -1,455.26 |
[H]C1C(=NN([H])[H])C([H])=C([H])C=1[H] | -1,380.76 |
[H]C#CC(=NO[H])C([H])([H])O[H] | -1,385.18 |
[H]C#CC(C#C[H])=NN([H])[H] | -1,187.29 |
[H]C([H])=C([H])S(=O)(=O)C([H])([H])[H] | -1,116.89 |
[H]C1=NOC([H])=C1N([H])C([H])([H])[H] | -1,319.18 |
[H]C1([H])OC2([H])C([H])([H])C2([H])O1 | -1,206.6 |
[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H] | -1,716.48 |
[H]N1C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,375.03 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,340.19 |
[H]C([H])=C(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,697.08 |
[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,857.18 |
[H]C(=C([H])C([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,903.18 |
[H]C(=O)N1C([H])([H])C([H])([H])C1([H])[H] | -1,303.46 |
[H]C([H])([H])C1([H])C(=O)OC([H])([H])C1([H])[H] | -1,557.24 |
[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H] | -1,918.71 |
[H]C([H])([H])C([H])(C#CC#N)C([H])([H])[H] | -1,499.52 |
[H]C([H])([H])C#CC#CC([H])([H])C([H])([H])[H] | -1,607.99 |
[H]C([H])=C([H])C1OC([H])([H])C([H])([H])C=1[H] | -1,583.83 |
[H]C1C(=O)N2C([H])([H])C2([H])C=1[H] | -1,461.17 |
[H]C([H])([H])C#CC1([H])OC1([H])[H] | -1,248.94 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C([H])=C([H])[H] | -1,548.4 |
[H]C1C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C=1[H] | -1,786.9 |
[H]C(=C([H])C1([H])OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,700.7 |
[H]OC([H])([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,869.5 |
[H]N=C(OC([H])([H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,613.38 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C([H])([H])OC([H])([H])[H] | -1,726.96 |
[H]N1C([H])([H])C2([H])N([H])C2(C([H])([H])[H])C1([H])[H] | -1,654.22 |
[H]OC([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,660.8 |
[H]C1C(=O)C2([H])OC2([H])C=1[H] | -1,240.22 |
[H]C([H])=C([H])OC([H])(C#N)C([H])([H])[H] | -1,450.11 |
[H]C([H])=C([H])C1(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,452.15 |
[H]N1C(=O)C([H])(OC([H])([H])[H])C1([H])[H] | -1,397.01 |
[H]C1=C([H])C2([H])N([H])C([H])([H])C2([H])C1([H])[H] | -1,645.38 |
[H]C#CC1([H])C([H])([H])C(=O)C1([H])[H] | -1,423.51 |
[H]C1OC([H])([H])C(C=1[H])(N([H])[H])C([H])([H])[H] | -1,594.7 |
[H]C#CC([H])([H])OC([H])=C([H])[H] | -1,244.67 |
[H]OC1([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,419.64 |
[H]C#CC([H])([H])C#CC([H])([H])[H] | -1,297.64 |
[H]C1([H])N2C1([H])C([H])([H])C1([H])C([H])([H])C21[H] | -1,622.07 |
[H]C#CC([H])([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,749.78 |
[H]N([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H] | -1,713.57 |
[H]C([H])=C([H])C([H])(N([H])[H])C1([H])N([H])C1([H])[H] | -1,639.34 |
[H]C1C(=O)C([H])(C([H])([H])[H])C([H])([H])C=1[H] | -1,605.99 |
[H]OC([H])(C([H])([H])[H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,719.65 |
[H]C1=NOC([H])(O1)C([H])=C([H])[H] | -1,231.26 |
[H]C(=O)C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,426.74 |
[H]C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,848.06 |
[H]N=C(C#N)N(C([H])([H])[H])C([H])([H])[H] | -1,399.98 |
[H]N([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,640.73 |
[H]C#CC(=O)C(=O)N([H])[H] | -1,255.63 |
[H]C#C[C]([H])[N]N1C([H])([H])C1([H])[H] | -1,321.23 |
[H]OC([H])([H])C1=C([H])C([H])=C([H])C1([H])[H] | -1,588.13 |
[H]C(=O)C1([H])OC([H])([H])C([H])=C1[H] | -1,385.72 |
[H]C#CC1=C([H])OC([H])=C1[H] | -1,301.28 |
[H]C1=NOC([H])=C1C([H])([H])N([H])[H] | -1,324.94 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,849.26 |
[H]C1OC([H])=C2C=1C([H])([H])C2([H])[H] | -1,430.48 |
[H]C1C([H])=C([H])C([H])([H])OC([H])([H])C=1[H] | -1,576.36 |
[H]N1C([H])([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H] | -1,642.63 |
[H]C(=O)OC(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,533.85 |
[H]C([H])([H])C#CC1([H])C([H])([H])C1([H])[H] | -1,455.95 |
[H]C(=C([H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,328.89 |
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