smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]N1C([H])([H])C1([H])C1(N([H])[H])C([H])([H])C1([H])[H] | -1,637.48 |
[H]OC([H])([H])C(=C([H])[H])C([H])=C([H])[H] | -1,411.31 |
[H]C([H])=C([H])C1([H])OC([H])=C([H])O1 | -1,369.47 |
[H]N1C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,706.1 |
[H]N1C2([H])C([H])([H])C3([H])OC3([H])C12[H] | -1,433.7 |
[H]N1C([H])(C([H])([H])[H])C1([H])C1([H])OC1([H])[H] | -1,561.75 |
[H]C#CC([H])(O[H])C([H])([H])C([H])([H])N([H])[H] | -1,211.43 |
[H]C([H])=C([H])C#CC([H])=C([H])[H] | -1,316.09 |
[H]OC1([H])C([H])([H])C2([H])OC1([H])C2([H])[H] | -1,505.95 |
[H]C#CC1([H])C(=O)C([H])([H])C1([H])[H] | -1,421.43 |
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,458.29 |
[H]C#CC1=C([H])C([H])([H])N([H])C1([H])[H] | -1,915.83 |
[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])OC12[H] | -1,572.44 |
[H]N=C([H])N([H])C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,660.82 |
[H]C1=C(C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,796.24 |
[H]OC1OC(=C([H])C=1[H])N([H])[H] | -1,278.79 |
[H]C([H])=C([H])C#CC(=C([H])[H])C([H])([H])[H] | -1,613.13 |
[H]ON1C([H])=NC2([H])C([H])([H])C12[H] | -1,584.21 |
[H]N1C([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H] | -1,723.02 |
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C1([H])N([H])C1([H])[H] | -1,768.68 |
[H]N([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])N([H])[H] | -1,448.08 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,739.17 |
[H]N(C(=O)C([H])([H])[H])C(=O)C([H])([H])[H] | -1,443.74 |
[H]C([H])([H])N1C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,910.33 |
[H][C]([N]OC(=O)C([H])([H])[H])C([H])([H])[H] | -1,389.8 |
[H]C1([H])C2([H])OC3([H])C1([H])C3([H])C2([H])[H] | -1,585.6 |
[H]C(C#N)=C([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -2,060.76 |
[H]OC([H])([H])C1([H])OC([H])=C([H])C1([H])[H] | -1,522.32 |
[H]C#CC(N([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,634.77 |
[H]C([H])=C([H])C1([H])OC([H])([H])C([H])=C1[H] | -1,572.7 |
[H]OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H] | -1,650.97 |
[H]C([H])=C([H])C1([H])OC([H])([H])OC1([H])[H] | -1,511.32 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])C([H])([H])[H] | -1,548.78 |
[H]C#CC1([H])OC1([H])C#N | -1,143.43 |
[H]N1C([H])([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H] | -1,704.8 |
[H]C#CC#CC([H])([H])C#N | -1,920.18 |
[H]C1OC([H])([H])C([H])([H])C=1C#N | -1,334.22 |
[H]N(N=C(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,581.66 |
[H]OC1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,867.06 |
[H]C1([H])N2C([H])([H])C3([H])C([H])([H])C3([H])C21[H] | -1,530.77 |
[H]N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,759.89 |
[H]N1C(=O)C([H])([H])C([H])([H])N1C([H])([H])[H] | -1,472.6 |
[H]C1([H])C(=O)C([H])([H])C2([H])C([H])([H])C12[H] | -1,596.86 |
[H]OC(=O)C([H])([H])C([H])=C([H])[H] | -1,245.3 |
[H]OC1([H])C(=O)C([H])([H])C([H])=C1[H] | -1,400.35 |
[H]C#C[C]([H])C([H])=C([H])[N]N([H])[H] | -1,344.81 |
[H]ON=C(C([H])([H])[H])C([H])(O[H])C([H])([H])[H] | -1,511.09 |
[H]N([H])C(=O)C([H])([H])C([H])([H])N([H])C([H])([H])[H] | -1,624.43 |
[H]OC1([H])C([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])[H] | -1,702.87 |
[H]C(=O)N([H])C1([H])C([H])([H])C1([H])[H] | -1,306.67 |
[H]C([H])([H])N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,612.39 |
[H]N([H])C(=O)C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,634.47 |
[H]N([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H] | -1,420.67 |
[H]C(=C([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,791.01 |
[H]C1C(OC([H])([H])[H])=C([H])C([H])([H])C=1[H] | -1,580.76 |
[H]OC1([H])C([H])([H])N([H])C1([H])C#N | -1,401.48 |
[H]C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H] | -1,573.54 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,891.72 |
[H]N(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,614.45 |
[H]C#CC([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,755.19 |
[H]C#CC1([H])OC([H])([H])C1([H])O[H] | -1,341.75 |
[H]N1C([H])([H])C([H])(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,762.65 |
[H]C1=NN([H])C([H])([H])C1([H])C([H])([H])[H] | -1,361.98 |
[H]C(=O)C(=O)C1([H])C([H])([H])C1([H])[H] | -1,388.27 |
[H]N=C(N1C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H] | -1,646.07 |
[H]OC([H])([H])C([H])=C([H])C([H])(N([H])[H])C([H])([H])[H] | -1,721.45 |
[H]C1=NOC([H])([H])C2([H])N1C2([H])[H] | -1,287.26 |
[H]C#CC(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,745.43 |
[H]C#CC([H])(N([H])[H])C([H])(N([H])[H])C([H])([H])[H] | -1,630.2 |
[H]C1C([H])=C(C([H])([H])[H])C([H])(C=1[H])N([H])[H] | -1,408.84 |
[H]C#CC1=C([H])SC([H])=C1[H] | -1,446.57 |
[H]N=C([H])N([H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,661.41 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,406.47 |
[H]C(C(=O)N([H])[H])=C(C([H])([H])[H])C([H])([H])[H] | -1,621.62 |
[H]N1C([H])([H])C([H])(C1([H])[H])C1([H])OC1([H])[H] | -1,555.58 |
[H]C#CC(=C([H])[H])C([H])([H])C#N | -1,356.56 |
[H]N(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,771.9 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])=O | -1,561.87 |
[H]C1=NN=C([H])C1([H])C([H])([H])[H] | -1,223.35 |
[H]OC1(C([H])=NN([H])C1([H])[H])C([H])([H])[H] | -1,462.38 |
[H]N([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,619.83 |
[H]C(C#CC([H])([H])N([H])[H])=C([H])C([H])([H])[H] | -1,920.14 |
[H]C#CC#CC([H])([H])O[H] | -1,087.96 |
[H]C([H])=C([H])C1([H])OC1([H])C#N | -1,301.46 |
[H]N1C(=O)C([H])([H])C1([H])C([H])([H])[H] | -1,316.81 |
[H]C#CS(=O)(=O)C([H])=O | -1,541.09 |
[H]C(=O)C([H])(OC([H])([H])[H])C([H])=C([H])[H] | -1,505.56 |
[H]C#CC([H])(C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,632.12 |
[H]N1C([H])([H])C([H])(C1([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,760.27 |
[H]C(=O)C(=C([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,723.6 |
[H]C([H])=C1C([H])([H])C(=C([H])[H])C([H])([H])C1([H])[H] | -1,781.25 |
[H]C(=C(OC([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])[H] | -1,715.62 |
[H]C([H])([H])C1=NN=C(O1)C([H])([H])[H] | -1,353.03 |
[H]C([H])=C([H])C([H])([H])OC(=O)N([H])[H] | -1,335.92 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])[H] | -1,420.32 |
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,894.96 |
[H]N(C([H])([H])[H])C([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,708.87 |
[H]N([H])C(=O)C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,633.17 |
[H]C#CC([H])([H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,633.95 |
[H]N(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,913.35 |
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