smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H][N][C](OC([H])([H])[H])N1C([H])([H])C1([H])[H] | -1,448.32 |
[H]C(C#CC([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H] | -1,762.72 |
[H]C([H])=C([H])C1([H])N([H])C([H])([H])C1([H])N([H])[H] | -1,631.25 |
[H]C#CC([H])=C([H])C([H])([H])OC([H])([H])[H] | -1,542.07 |
[H]OC([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,644.47 |
[H]N=C1N([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,445.53 |
[H][C](C#CC([H])([H])[H])[N]OC([H])([H])[H] | -1,400.83 |
[H]C#CC([H])([H])C(=N[H])N([H])C([H])([H])[H] | -1,505.4 |
[H]C1=C([H])N([H])C([H])=C1C([H])([H])C([H])([H])[H] | -1,511.77 |
[H]C([H])([H])C12C([H])([H])N(C([H])([H])C1([H])[H])C2([H])[H] | -1,771.04 |
[H]OC1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,414.65 |
[H]N([H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,619.7 |
[H]C([H])=C1OC([H])=C([H])C1=O | -1,265.81 |
[H]C(C#CC([H])([H])[H])=C([H])OC([H])([H])[H] | -1,552.41 |
[H]C([H])=C([H])C#CC([H])([H])N([H])C([H])([H])[H] | -1,616.75 |
[H]OC([H])([C]([H])[N]OC([H])([H])[H])C([H])([H])[H] | -1,498.75 |
[H]ON=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])[H] | -1,578.06 |
[H]C#CC([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,764.35 |
[H]C#CC1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,612.12 |
[H]OC([H])(C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,640.74 |
[H]C1=NOC(=C1N([H])[H])C([H])([H])[H] | -1,330.88 |
[H][N][C]1OC([H])(C([H])([H])[H])C([H])([H])N1[H] | -1,492.61 |
[H]C1C([H])=C([H])C([H])(OC([H])([H])[H])C=1[H] | -1,570.15 |
[H]N=C(OC([H])([H])C([H])=C([H])[H])N([H])[H] | -1,412.8 |
[H]O[N]C([H])=C([H])[C]([H])C([H])([H])N([H])[H] | -1,436.69 |
[H]C1=NOC([H])([H])C([H])([H])C1([H])[H] | -1,273.48 |
[H]C1=NN([H])C([H])([H])C([H])([H])C1=C([H])[H] | -1,518.88 |
[H]C(C#N)=C(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,664.61 |
[H]C#CC([H])(C([H])=O)C([H])([H])[H] | -1,261.6 |
[H]C([H])([H])C([H])(C)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,189.07 |
[H]ON([H])C(=O)C#CC([H])([H])[H] | -1,225.13 |
[H]C([H])=C(OC(=O)C([H])([H])[H])C([H])([H])[H] | -1,539.55 |
[H]ON=C(C#CC([H])([H])[H])C([H])([H])[H] | -1,415.29 |
[H]C([H])=C1OC([H])([H])OC1([H])C([H])([H])[H] | -1,522.21 |
[H]C1OC2([H])C([H])([H])C2([H])C=1C([H])([H])[H] | -1,573.16 |
[H]C(=O)C1=NOC([H])([H])C1([H])[H] | -1,509.49 |
[H]C(=C(C#N)C#N)C([H])([H])[H] | -1,264.38 |
[H]C1=C([H])C([H])([H])C2(N([H])C2([H])[H])C1([H])[H] | -1,645.86 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,062.9 |
[H]C([H])=C([H])C1=NOC([H])([H])O1 | -1,237.84 |
[H]N1C([H])([H])S(=O)(=O)C1([H])C([H])([H])[H] | -1,320.79 |
[H]N(C([H])([H])[H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,765.87 |
[H]OC([H])([H])C([H])(O[H])C([H])=C([H])[H] | -1,353.07 |
[H]C#CC(=O)C#C[H] | -959.62 |
[H]C([H])([H])C1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H] | -1,759.68 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H] | -1,643.94 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,459.47 |
[H]C1=NC([H])([H])C([H])([H])C([H])([H])N1[H] | -1,383.11 |
[H]C(C(=O)C([H])([H])[H])=C([H])C([H])([H])C([H])([H])[H] | -1,728.27 |
[H]N([H])C1(C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,746.63 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C#N | -1,369.95 |
[H][C]([N]OC([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,414.84 |
[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])=C([H])[H] | -1,761.93 |
[H]OC([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,670.72 |
[H]OC([H])([C]([H])[N]N([H])[H])C([H])=C([H])[H] | -1,433.77 |
[H]N1C(=O)C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,632.37 |
[H]OC([H])([H])C1=C([H])OC([H])=C1[H] | -1,398.95 |
[H]C([H])=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,790.38 |
[H]C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H] | -1,613.17 |
[H]C(=O)N(N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,595.62 |
[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])N([H])C1([H])[H] | -1,786.95 |
[H]C1=C([H])N([H])C([H])=C1N([H])C([H])([H])[H] | -1,545.06 |
[H]C([H])=C(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,727.17 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,612.56 |
[H]C([H])=C([H])C([H])([H])C#N | -1,062.9 |
[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H] | -1,718.92 |
[H]C#CC1([H])OC([H])([H])C([H])([H])O1 | -1,352.8 |
[H]C([H])([H])C#CS(=O)(=O)C([H])([H])[H] | -1,677.24 |
[H]C1([H])OC([H])(C([H])([H])[H])C([H])(O1)C([H])([H])[H] | -1,663.43 |
[H]C#CC([H])(O[H])C([H])([H])[H] | -1,099.75 |
[H]C(=O)N([H])C1([H])C([H])([H])OC1([H])[H] | -1,471.76 |
[H]N(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H] | -1,911.44 |
[H]N(C([H])([H])[H])C([H])(C(=O)C([H])([H])[H])C([H])([H])[H] | -1,733.09 |
[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,710.07 |
[H]C#CS(=O)(=O)C#N | -1,308.31 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])C#N | -1,454.24 |
[H]OC([H])(C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])([H])[H] | -1,849.94 |
[H]C#CC([H])(N([H])[H])C1([H])OC1([H])[H] | -1,407.81 |
[H]C([H])=C1C([H])([H])C([H])([H])N2C([H])([H])C12[H] | -1,371.45 |
[H]C([H])=C([H])C(=O)C([H])([H])C([H])=C([H])[H] | -1,577.59 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])O[H] | -1,690.73 |
[H][C]([H])[N]OC([H])([H])C([H])([H])C([H])=O | -1,361.68 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,696.54 |
[H]C#CC([C]([H])[H])=C([H])[N]N([H])[H] | -1,338.92 |
[H]N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[H] | -1,614.85 |
[H]N([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])O1 | -1,528.06 |
[H]OC([H])([H])C1(N(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | -1,708.01 |
[H]N([H])C(=O)N1C([H])([H])C([H])([H])C1([H])[H] | -1,796.04 |
[H]C1([H])OC12C([H])([H])C([H])([H])C([H])([H])C2([H])[H] | -1,717.33 |
[H]C(=O)C([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,539.75 |
[H]C1OC([H])([H])C([H])(N([H])[H])C([H])([H])C=1[H] | -1,597.33 |
[H]O[N][C]([H])C([H])(N([H])C([H])([H])[H])C([H])([H])[H] | -1,570.27 |
[H]C1C(=NN(C=1[H])C([H])([H])[H])C([H])([H])[H] | -1,314.85 |
[H]C([H])=C1C([H])=C([H])C([H])([H])C1([H])N([H])[H] | -1,657.91 |
[H]OC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,602.95 |
[H]C1=NN([H])C([H])([H])C1([H])C#N | -1,262.96 |
[H]N=C([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,799.65 |
[H]C#CC1([H])N([H])N=C([H])C1([H])[H] | -1,646.46 |
[H]C#CC1=NOC([H])=C1[H] | -1,154.32 |
[H]C([H])([H])C1([H])OC([H])(C1=O)C([H])([H])[H] | -1,524.51 |
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