smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N([H])C([H])([H])C1([H])C(=O)OC1([H])[H] | -1,412.87 |
[H]C#CC([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H] | -1,681.63 |
[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H] | -1,562.96 |
[H]OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,686.62 |
[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,861.77 |
[H]C1([H])OC2([H])C([H])(O1)C2([H])C([H])([H])[H] | -1,503.32 |
[H]OC1([H])C([H])=C([H])C([H])([H])C1=C([H])[H] | -1,581.94 |
[H]OC([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,423.42 |
[H]C1=C([H])C([H])([H])C([H])=C1C([H])([H])N([H])[H] | -1,658.13 |
[H]C#CC1([H])C([H])=C([H])OC1([H])[H] | -1,418.41 |
[H]N(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,761.46 |
[H]C([H])=C1OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,727.44 |
[H]C([H])=C([H])N(C(=O)C([H])([H])[H])N([H])[H] | -1,466.88 |
[H]OC1([H])C([H])([H])C1([H])C1([H])N([H])C1([H])[H] | -1,453.21 |
[H]C([H])=C([H])C([H])([H])C([H])=C([H])OC([H])([H])[H] | -1,699.71 |
[H][C]([H])[N]N([H])C1([H])C([H])([H])OC1([H])[H] | -1,422.49 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C#N | -1,292.86 |
[H]C1=C(OC2([H])C([H])([H])C12[H])C([H])([H])[H] | -1,574.79 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,902.2 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])S1(=O)=O | -1,444.52 |
[H]C([H])=C([H])C(=O)C([H])=C([H])[H] | -1,283.65 |
[H]C#CC([H])([H])N([H])N([H])C([H])=O | -1,206.69 |
[H]C([H])=C1OC([H])([H])OC1([H])[H] | -1,221.98 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,852.78 |
[H]OC([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,275.06 |
[H]C([H])([H])C1([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,550.18 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,865.45 |
[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C#N | -1,515.95 |
[H]N([H])C1(C(=O)OC1([H])[H])C([H])([H])[H] | -1,410.06 |
[H]N=C(N([H])[H])C1([H])OC([H])([H])C1([H])[H] | -1,461.18 |
[H]OC([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,267.25 |
[H]C([H])=C([H])C(=O)C([H])=C([H])N([H])[H] | -1,302.66 |
[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,726.04 |
[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,891.53 |
[H]N([H])C([H])([H])C#CC1([H])C([H])([H])C1([H])[H] | -1,619.05 |
[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])OC([H])([H])C1([H])[H] | -1,845.38 |
[H]C(C#N)=C(C([H])([H])[H])C([H])([H])[H] | -1,368.53 |
[H]OC([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,730.56 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,991.95 |
[H]C([H])=C([H])C1([H])N([H])C1([H])C([H])([H])N([H])[H] | -1,637.77 |
[H]C1OC(=O)C([H])([H])C([H])([H])C=1[H] | -1,412.13 |
[H]ON=C(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,580.34 |
[H]C1=NN2C([H])([H])C2([H])C([H])([H])O1 | -1,299.35 |
[H]C([H])=C(OC([H])([H])[H])C([H])([H])N([H])[H] | -1,420.3 |
[H][N]C1=C([H])[C]([H])C2([H])N1C2([H])[H] | -1,383 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,912.92 |
[H]C([H])=C([H])C([H])([H])C(=NN([H])[H])C([H])([H])[H] | -1,638.41 |
[H]C([H])([H])ON=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,700.41 |
[H]C1OC([H])([H])C([H])([H])C=1C([H])([H])C([H])([H])[H] | -1,722.95 |
[H][C]([H])[N][N]C([H])=C([C]([H])[H])C([H])([H])[H] | -1,505.11 |
[H]C([H])=C([H])C([H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,901.45 |
[H]C1=NSC([H])=C1C([H])([H])C([H])([H])[H] | -1,318.58 |
[H]C1C(=O)N([H])C([H])([H])C=1[H] | -1,194.72 |
[H][C]1[C]2[C]([N]N1[H])OC2([H])[H] | -1,145.25 |
[H]O[N][C]([H])C#CC([H])=O | -1,370.11 |
[H]C([H])([H])C([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,801.05 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C#N | -1,362.55 |
[H]C([H])=C(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,900.79 |
[H]N=C(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,798.04 |
[H]C1ON=C(C=1C([H])([H])[H])C([H])([H])[H] | -1,460.57 |
[H]OC([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,572.85 |
[H]N([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H] | -1,743.92 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,841.48 |
[H]C#CC1([H])N([H])C([H])([H])C1([H])[H] | -1,314.51 |
[H]C(=O)N1C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,600.78 |
[H]C([H])([H])ON(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,512.15 |
[H]N([H])C([H])([H])C([H])([H])C1(N([H])C1([H])[H])C([H])([H])[H] | -1,117.96 |
[H]OC1([H])C([H])([H])N([H])C1([H])[H] | -1,119.26 |
[H]C([H])([H])C1([H])OC1([H])C1([H])OC1([H])[H] | -1,491.51 |
[H]OC1([H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,421.61 |
[H]C1OC([H])([H])C([H])(C=1[H])C([H])([H])C([H])([H])[H] | -1,721.09 |
[H]C([H])([H])OC1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,623.52 |
[H]C(=C(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -2,049.55 |
[H]OC1([H])C([H])([H])C2([H])N([H])C2([H])C1([H])[H] | -1,465.33 |
[H]OC(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,541.15 |
[H]C1=NN(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | -1,654.61 |
[H]OC([H])([H])C([H])([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,317.58 |
[H]C1SC(=C([H])C=1[H])C([H])([H])[H] | -1,275.91 |
[H]C1([H])OC2([H])C([H])([H])C2([H])C1=O | -1,385.89 |
[H]C([H])=C(C([H])([H])[H])C([H])(C#N)C([H])([H])[H] | -1,658.1 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,990.67 |
[H]C#CC(=O)C([H])([H])N([H])C([H])([H])[H] | -1,426.76 |
[H]C([H])=C([H])C([H])([H])C(OC([H])([H])[H])=C([H])[H] | -1,701.38 |
[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H] | -1,788.72 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,645 |
[H][C]([N]OC([H])([H])[H])C(=O)C([H])([H])[H] | -1,373.04 |
[H]N([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,931.62 |
[H]C1=NOC([H])([H])C1=C([H])C([H])([H])[H] | -1,435.52 |
[H]N([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,619.14 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,553.44 |
[H]N([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])N([H])C1([H])[H] | -1,683.09 |
[H]O[N][C]([H])C([H])([H])C([H])=C([H])[H] | -1,264.37 |
[H]C([H])([H])C([H])(C([H])([H])[H])S(=O)(=O)C([H])([H])[H] | -1,293.7 |
[H]C([H])=C1C(=C([H])OC1([H])[H])C([H])([H])[H] | -1,588.03 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])C1([H])C#N | -1,521.81 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,628.88 |
[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,632.17 |
[H]C1=NN([H])C([H])([H])C([H])([H])C1=O | -1,461.01 |
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,390.28 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,776.32 |
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