smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N1C([H])([H])C([H])(C([H])([H])C#N)C1([H])[H] | -1,517.99 |
[H]C([H])=C(OC([H])([H])OC([H])([H])[H])C([H])([H])[H] | -1,642.86 |
[H]C#CC([H])([H])C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,750.1 |
[H]C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,869 |
[H]C(=C([H])C1([H])C([H])([H])OC1([H])[H])C([H])([H])[H] | -1,697.39 |
[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])N([H])[H] | -1,546.45 |
[H]C(=C([H])S(=O)(=O)C([H])([H])[H])N([H])[H] | -1,283.41 |
[H]N=C(N([H])O[H])C([H])([H])C([H])=C([H])[H] | -1,624.53 |
[H]N(N=C(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,781.15 |
[H]C#CC(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,456.42 |
[H]C([H])=C1C([H])([H])OC([H])([H])C1([H])N([H])[H] | -1,587.63 |
[H]C(=O)C1([H])C([H])=C([H])C([H])([H])N1[H] | -1,348.23 |
[H]N1C(=O)C2([H])OC2([H])C1([H])[H] | -1,491.64 |
[H]C(=C([H])C1([H])OC1([H])C([H])([H])[H])C([H])([H])[H] | -1,700.9 |
[H]C1OC([H])(C#N)C([H])([H])C=1[H] | -1,326.29 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H] | -1,792.46 |
[H]C([H])=C(C#N)C([H])([H])C([H])([H])[H] | -1,363 |
[H]C(=O)C1C([H])=NSC=1[H] | -1,246.35 |
[H]C(=O)C([H])([H])OC1([H])C([H])([H])C1([H])[H] | -1,502.52 |
[H]C([H])=C([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,846.9 |
[H]C#CC(=NO[H])C([H])=O | -1,066.53 |
[H]C1OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C=1[H] | -1,719.92 |
[H]C1OC([H])([H])OC=1C([H])([H])N([H])[H] | -1,386.43 |
[H]C([H])=C([H])C([H])=C([H])C1([H])N([H])C1([H])[H] | -1,469.95 |
[H]C#CC([H])(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,747.8 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,867.38 |
[H]C(=O)N(N([H])[H])C([H])([H])C([H])=C([H])[H] | -1,437.64 |
[H]C#CC([H])=C([H])OC([H])([H])C([H])([H])[H] | -1,550.61 |
[H]C1C([H])=C(OC=1C([H])([H])[H])C([H])([H])[H] | -1,607.36 |
[H]C1=C([H])C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H] | -1,715.76 |
[H]C#CC(=C([H])[H])C([H])=C([H])[H] | -1,312.5 |
[H]C(=C([H])C1([H])OC1([H])[H])C([H])([H])N([H])[H] | -1,565.99 |
[H]C(=O)C([H])(C#N)C([H])([H])[H] | -1,169.74 |
[H]C1OC(OC([H])([H])[H])=C([H])C=1[H] | -1,393.65 |
[H]OC1([H])C(=O)N([H])C([H])=C1[H] | -1,362.56 |
[H]C([H])=C(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,755.5 |
[H]C1C([H])=C([H])C(C=1[H])(C([H])([H])[H])C([H])([H])[H] | -1,785.51 |
[H]C#CC([H])=C([H])C1([H])N([H])C1([H])[H] | -1,770.03 |
[H]C([H])=C([H])C(=C([H])C#N)C([H])([H])[H] | -1,650.55 |
[H]C([H])=C([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])[H] | -1,913.01 |
[H]C([H])([H])OC([H])([H])C(=O)C([H])([H])[H] | -1,360.43 |
[H]N1C([H])([H])C([H])([H])C2(N([H])[H])C([H])([H])C12[H] | -1,657.96 |
[H]C#C[C]([H])[N]O[H] | -810.17 |
[H]C(=C(C([H])([H])[H])C1([H])OC1([H])[H])C([H])([H])[H] | -1,696.4 |
[H][C]([H])[N]N([H])C(=O)C([H])([H])C([H])([H])[H] | -1,472.37 |
[H]C#CC([H])([H])OC([H])([H])C([H])=O | -1,345.93 |
[H]C([H])=C([H])N([H])S(=O)(=O)C([H])([H])[H] | -1,239.32 |
[H]C#CC([H])(O[H])[C]([H])[N]O[H] | -1,427.28 |
[H]C1=C(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H] | -1,603.82 |
[H]C#CC([H])([H])N([H])C([H])([H])C#C[H] | -1,451.93 |
[H]C([H])=C([H])C1=C([H])OC([H])=C1[H] | -1,458.47 |
[H]N(C(=O)C([H])([H])C([H])([H])[H])N([H])C([H])([H])[H] | -1,605.95 |
[H]C#CC1([H])OC([H])=C([H])C1([H])[H] | -1,418.39 |
[H]C(C#N)=C([H])C([H])([H])OC([H])([H])[H] | -1,450.84 |
[H]C#CC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,750.31 |
[H]OC1([H])C([H])=C([H])OC([H])([H])C1([H])[H] | -1,528.17 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,707.74 |
[H]C(=O)C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,564.2 |
[H]C1OC([H])([H])C([H])([H])N([H])C([H])([H])C=1[H] | -1,582.5 |
[H]C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,868.74 |
[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])N([H])[H] | -1,256.69 |
[H]OC([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,870.07 |
[H]N=C(N1C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,656.51 |
[H]C(=O)C(=C([H])[H])C([H])=C([H])C([H])([H])[H] | -1,578.73 |
[H]C(=O)OC([H])=C([H])C([H])([H])N([H])[H] | -1,666.22 |
[H]C1OC(=C(C=1[H])N([H])[H])N([H])[H] | -1,345.73 |
[H]C([H])=C([H])OC([H])=C([H])[H] | -1,109.98 |
[H]C1=NN=C([H])C([H])([H])C([H])([H])C1([H])[H] | -1,511.47 |
[H]C1=C([H])C([H])(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,722.13 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,400.78 |
[H]OC1([H])C2([H])N=C([H])N([H])C21[H] | -1,223.24 |
[H]C([H])([H])C(=O)N1C([H])([H])C([H])([H])C1([H])[H] | -1,605.32 |
[H]N([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,854.36 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])=O | -1,413.02 |
[H]C([H])=C([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,464.04 |
[H]N1C([H])([H])C(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,217.33 |
[H]N1C([H])([H])C1([H])C1([H])C([H])([H])OC1([H])[H] | -1,560.67 |
[H]OC([H])([C]([H])[N]N([H])C([H])([H])[H])C([H])([H])[H] | -1,577.14 |
[H]C([H])=C([H])C(=C([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,909.06 |
[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,717.66 |
[H]C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,897.52 |
[H]C(=O)C([H])(C([H])([H])[H])C1([H])OC1([H])[H] | -1,510.13 |
[H]C([H])=C([H])C1=NSC([H])=C1[H] | -1,544.22 |
[H]C(C([H])=C([H])C([H])([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,913.22 |
[H]C1=NN=C([H])C(=C1[H])C([H])([H])[H] | -1,519.7 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] | -1,621.73 |
[H]C([H])=C(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H] | -1,764.35 |
[H]O[N][C]([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,410.52 |
[H]ON=C(C([H])([H])[H])C([H])([H])C#N | -1,316.78 |
[H]C([H])=C1C([H])([H])C(=O)C([H])([H])C1([H])[H] | -1,599.06 |
[H]N([H])C1([H])C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])[H] | -1,777.57 |
[H]N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,323.74 |
[H]C#CC#C[H] | -693.01 |
[H]OC([H])([H])C([H])([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,718.31 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,844.68 |
[H]OC1([H])C([H])([H])C1([H])C([H])([H])N([H])[H] | -1,416.38 |
[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,600.27 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,894.87 |
[H]C1([H])N2C([H])([H])C2([H])C2([H])OC12[H] | -1,423.93 |
[H]OC1([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H] | -1,731.4 |
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