smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC1=C([H])OC([H])=C1C([H])([H])[H] | -1,402.8 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])O[H] | -1,920.36 |
[H]C#CC1([H])OC([H])=C([H])O1 | -1,208.76 |
[H]C1([H])C([H])([H])C([H])(C#N)C1([H])[H] | -1,359.05 |
[H]OC1([H])C([H])=C([H])OC([H])=C1[H] | -1,390.24 |
[H]OC1([H])C([H])([H])N=C([H])N([H])C1([H])[H] | -1,304.91 |
[H]C(=O)C(=O)C([H])=C([H])C([H])([H])[H] | -1,393.27 |
[H]C(=O)N1C([H])([H])C1([H])C#N | -1,356 |
[H]C1([H])C2([H])OC3([H])C([H])([H])C3([H])C12[H] | -1,454.58 |
[H]C([H])([H])OC([H])([H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,698.26 |
[H]C1OC([H])(C([H])([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,723.64 |
[H]N=C([H])N([H])OC1([H])C([H])([H])C1([H])[H] | -1,799.49 |
[H]OC1([H])C2([H])N([H])C1([H])C([H])([H])C2([H])[H] | -1,582.51 |
N#CC#CC#N | -785.04 |
[H]N([H])C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,714.85 |
[H]C([H])([H])C([H])(N1C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,908.46 |
[H]OC1([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,846.69 |
[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])OC1([H])[H] | -1,635.13 |
[H]OC([H])([H])C1(OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,638.17 |
[H]C1([H])OC([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H] | -1,712.54 |
[H][C]([H])[N]N([H])C([H])([H])C([H])([H])C#N | -1,383.77 |
[H]OC([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,707.83 |
[H]C([H])=C([H])N1C([H])=C([H])C([H])=C1[H] | -1,534.34 |
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,895.91 |
[H]C([H])=C1C([H])=C([H])C([H])(N([H])[H])C1([H])[H] | -1,657.66 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,064.75 |
[H]C(=O)C([H])(OC([H])([H])[H])C([H])([H])[H] | -1,356.29 |
[H]N([H])C([H])([H])C1([H])C([H])([H])N([H])C([H])([H])C1([H])[H] | -1,802.11 |
[H][C]([N]N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,780.07 |
[H]C#CC([H])(O[H])C1([H])N([H])C1([H])[H] | -1,567.71 |
[H]C1=NN([H])C(=O)C1([H])C([H])([H])[H] | -1,352.8 |
[H]ON([C]([H])[N]C([H])([H])[H])C([H])=C([H])[H] | -1,429.97 |
[H]N([H])C([H])([H])C([H])([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,780.74 |
[H]N([H])C([H])([H])C([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,930.47 |
[H]C1=NSC(OC([H])([H])[H])=C1[H] | -1,234.45 |
[H]C([H])=C([H])C#CC(=O)N([H])[H] | -1,615.44 |
[H]C([H])=C1C(=O)OC([H])([H])C1([H])[H] | -1,413.17 |
[H]N=C(C([H])=C([H])[H])N([H])OC([H])([H])[H] | -1,424.56 |
[H]C(=O)C([H])=C([H])C#N | -1,032.07 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -2,046.73 |
[H]OC([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,669.79 |
[H]N([H])C(=O)C([H])([H])C([H])([H])C#N | -1,419.2 |
[H]C#CC1([H])N([H])C1([H])C([H])([H])O[H] | -1,321.91 |
[H]N(C1=NC([H])([H])C([H])([H])O1)C([H])([H])[H] | -1,484.45 |
[H]C1OC([H])([H])C([H])([H])C([H])(C=1[H])C([H])([H])[H] | -1,726.01 |
[H]OC1C([H])=C([H])SC=1C([H])([H])[H] | -1,248.5 |
[H]C#CC(=C([H])C([H])([H])O[H])C([H])([H])[H] | -1,552.1 |
[H]C1=C(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,784.7 |
[H]C1=NSC(=C1[H])C([H])([H])C([H])([H])[H] | -1,303.42 |
[H]OC([H])([H])C([H])([H])C([H])=C([H])OC([H])([H])[H] | -1,646.55 |
[H]C1=NOC(=O)C1=C([H])[H] | -1,122.37 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,613.82 |
[H]C1C(=O)C(=C([H])C=1[H])C([H])([H])[H] | -1,458.24 |
[H][C]([H])[N]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,763.12 |
[H]C#CC([H])(C([H])=O)C([H])=O | -1,222.68 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,339 |
[H]C(=C([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,352.79 |
[H]C1([H])N(C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,761.93 |
[H]C([H])([H])N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,901.27 |
[H]C(=O)C([H])=C(OC([H])([H])[H])C([H])([H])[H] | -1,523.55 |
[H]OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,557.42 |
[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H] | -1,693 |
[H]OC1([H])C([H])([H])C1([H])[C]([H])[N]N([H])[H] | -1,428.52 |
[H]OC([H])([H])C(=O)C([H])=C([H])[H] | -1,230.43 |
[H]OC(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,851.37 |
[H]C(C#CC([H])([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,758.38 |
[H]N1C([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C1([H])[H] | -1,807.38 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,852.75 |
[H]N1N=C(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H] | -1,767.17 |
[H]C(=O)C1([H])C([H])=C([H])C([H])=C1[H] | -1,451.79 |
[H]C1=NN=C(C1=O)C([H])([H])[H] | -1,186.31 |
[H]OC([H])([H])C1([H])C([H])(O[H])C1([H])C([H])([H])[H] | -1,644.06 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,717.52 |
[H]N=C([H])N(OC([H])([H])[H])C([H])=C([H])[H] | -1,423.76 |
[H]C#CC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,909.13 |
[H]C([H])=C([H])C(=C([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,763.71 |
[H]C1=C([H])S(=O)(=O)N([H])C1([H])[H] | -1,227.74 |
[H]N([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,714.74 |
[H]C([H])([H])C1([H])C(=O)C([H])([H])C1([H])[H] | -1,428.79 |
[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])O[H] | -1,528.39 |
[H]C1C([H])=C([H])C(C=1[H])=C([H])C([H])([H])[H] | -1,650.02 |
[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,986.54 |
[H]C1OC([H])([H])C([H])([H])OC=1C([H])([H])[H] | -1,522.68 |
[H]OC([H])([H])C([H])([H])OC([H])=C([H])[H] | -1,348.73 |
[H]C#CC([H])([H])N(C([H])=O)C([H])([H])[H] | -1,441.28 |
[H][C]([N]N([H])[H])C1([H])OC([H])([H])C1([H])[H] | -1,430.95 |
[H]OC12C([H])([H])N(C([H])([H])C1([H])[H])C2([H])[H] | -1,582.13 |
[H]C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,615.98 |
[H]C#CC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])[H] | -1,695.41 |
[H]C#CC#CC([H])([H])OC([H])([H])[H] | -1,375.19 |
[H]N([H])N1C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,467.52 |
[H][C]1O[N]N=C1C([H])=C([H])[H] | -1,177.01 |
[H]C1SC(=C([H])C=1N([H])[H])N([H])[H] | -1,179.66 |
[H]C(=O)C1([H])OC([H])([H])C1([H])[H] | -1,213.03 |
[H]C([H])([H])C([H])([H])C(=O)N1C([H])([H])C1([H])[H] | -1,588.76 |
[H]C([H])=C([H])C(=O)C([H])=C([H])C([H])([H])[H] | -1,584.59 |
[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])O1 | -1,662.11 |
[H][C]([N]N([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,584.06 |
[H]OC1([H])C([H])=C([H])C([H])(O[H])C1([H])[H] | -1,527.11 |
[H]N1C(=O)C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,503.21 |
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