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QM7-Dataset

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train · 5.47k rows

smiles stringlengths 3 78	u0_atom float64 -2,191.74 -564.21
[H]N([H])C([H])([H])C([H])([H])OC([H])([H])[H]	-1,262.44
[H]C([H])=C1C([H])([H])N2C([H])([H])C1([H])C2([H])[H]	-1,916.81
[H]N(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]	-1,544.03
[H]C#CC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	-1,890.91
[H]OC([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H]	-1,604.09
[H]ON=C1N([H])C([H])([H])C([H])([H])C1([H])[H]	-1,615.57
[H]N([H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H]	-1,531.87
[H]N=C([H])N([H])C1([H])C([H])([H])C1([H])C([H])([H])[H]	-1,659.62
[H]C([H])([H])C1=NN=C(C([H])([H])[H])C1([H])[H]	-1,509.69
[H]OC1([H])C([H])=NN([H])C1([H])C([H])([H])[H]	-1,461.29
[H]C1C(=O)OC([H])(C=1[H])C([H])([H])[H]	-1,419.65
[H]N([H])C1([H])C([H])([H])C1([H])C1([H])OC1([H])[H]	-1,565.74
[H]C([H])([H])OC(=O)C1([H])C([H])([H])C1([H])[H]	-1,536.16
[H]C#CC([H])([H])N([N][C]([H])[H])C([H])([H])[H]	-1,458.11
[H]C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]	-1,840.09
[H]OC1([H])C([H])([H])C([H])([H])C1([H])N([H])C([H])([H])[H]	-1,709.99
[H]OC([H])([H])C1([H])C([H])=NOC1([H])[H]	-1,568.62
[H]O[N][C]([H])C([H])(O[H])C([H])([H])C([H])([H])[H]	-1,505.83
[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H]	-1,767.64
[H]C#CC1([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	-1,909.79
[H]N([H])N=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]	-1,784.25
[H]N(C(=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H]	-1,609.38
[H]C#CC([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H]	-1,692.83
[H]OC([H])([H])C(=NN([H])[H])C([H])([H])C([H])([H])[H]	-1,583
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])[H]	-1,306.46
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C([H])([H])[H]	-1,550.87
[H]C#CC([H])([H])C(C([H])=O)=C([H])[H]	-1,421.59
[H]N1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H]	-1,481.17
[H]C1OC2(OC=1[H])C([H])([H])C2([H])[H]	-1,364.97
[H]C([H])=C([H])OC([H])([H])C([H])=C([H])[H]	-1,403.46
[H]ON=C1C([H])=C([H])C([H])([H])N1[H]	-1,524.08
[H]C#CC([H])(O[H])C(=C([H])[H])C([H])([H])[H]	-1,547.65
[H]N([H])C([H])([H])C1(N([H])[H])C([H])([H])C([H])([H])C1([H])[H]	-1,788.61
[H]C1=NN(C([H])([H])[H])C2([H])C([H])([H])C12[H]	-1,505.19
[H]N1C2([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C12[H]	-1,739.46
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])=C([H])[H]	-1,606.19
[H]C#CC#CC([H])([H])C([H])([H])C([H])([H])[H]	-1,588.99
[H]C1=NC([H])([H])C([H])([H])N1C([H])=C([H])[H]	-1,531.07
[H]OC1C([H])=C([H])OC=1C([H])([H])[H]	-1,405.15
[H]N([H])C1([H])C([H])([H])C2([H])N([H])C1([H])C2([H])[H]	-1,641.44
[H]C(=C([H])C1([H])C([H])([H])N([H])C1([H])[H])C([H])([H])[H]	-1,614.22
[H]C([H])([H])C#CC1([H])OC([H])([H])C1([H])[H]	-1,546.75
[H]C1C([H])=C([H])N(C=1[H])C([H])([H])[H]	-1,379.4
[H]C#CC([H])=C(C#C[H])C([H])([H])[H]	-1,455.46
[H]C(=C(C#N)C([H])([H])C([H])([H])[H])N([H])[H]	-1,542.16
[H]C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]	-2,049.73
[H]C(OC([H])([H])[H])=C([H])C([H])=C([H])C([H])([H])[H]	-1,708.19
[H]C(=C(C#CC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	-1,759.05
[H]C([H])=C1C([H])([H])C([H])([H])N([H])C1([H])C([H])([H])[H]	-1,938.48
[H]C([H])([H])OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	-1,983.72
[H]O[N][C]([H])C([H])([H])C([H])([H])C([H])([H])[H]	-1,409.78
[H]C(=O)C([H])=C([H])OC([H])([H])C([H])([H])[H]	-1,524.16
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H]	-1,459.29
[H]C([H])=C([H])C1(N([H])[H])C([H])([H])C([H])([H])C1([H])[H]	-1,767.04
[H]C1OC(=C([H])C([H])([H])C=1[H])C([H])([H])[H]	-1,590.23
[H]C(=O)N([H])C([H])([H])C([H])([H])[H]	-1,159.28
[H]OC(=O)C([H])([H])N([H])C([H])([H])C([H])([H])[H]	-1,555.53
[H]OC1([H])C([H])([H])OC([H])([H])C1([H])N([H])[H]	-1,533
[H]C([H])=C([H])C([H])([H])C([H])([H])N([H])[H]	-1,325.85
[H]C1([H])C([H])([H])C2([H])C(=O)C1([H])C2([H])[H]	-1,581.02
[H]C(=O)C([H])([H])C(=O)C([H])=C([H])[H]	-1,390.9
[H]OC1([H])C([H])([H])C([H])=NN([H])C1([H])[H]	-1,284.54
[H]C([H])=C(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	-1,909.99
[H]C1=NOC([H])([H])OC([H])=C1[H]	-1,230.57
[H]C(=O)C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H]	-1,438.29
[H]C(=O)C([H])(C#N)C([H])([H])C([H])([H])[H]	-1,466.92
[H]C([H])=C(C#N)C([H])=C([H])C([H])([H])[H]	-1,645.08
[H]C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H]	-1,564.2
[H]N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	-1,759.32
[H]C([H])=C1C(=O)C([H])=C([H])C1([H])[H]	-1,464.9
[H]C(=C([H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	-1,920.55
[H]C([H])=C(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]	-1,847.05
[H]N=C1N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	-1,685.95
[H]C1OC([H])([H])C(=O)C([H])([H])C=1[H]	-1,397.03
[H]C([H])=C([H])C(=O)C(=O)N([H])[H]	-1,416.11
[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H]	-1,540.48
[H]C([H])=C1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H]	-1,910.29
[H]N=C(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	-1,509.69
[H]OC([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H]	-1,701.38
[H]C1OC2([H])C([H])(C=1[H])C2([H])N([H])[H]	-1,442.99
[H]OC([H])([H])C(=C([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	-1,851.45
[H]C([H])([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	-1,984.45
[H]OC1([H])C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H]	-1,718.05
[H]C([H])=C1C([H])=C([H])C([H])([H])C1=C([H])[H]	-1,659.96
[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]	-1,552.41
[H]C([H])=C1C([H])=C([H])C([H])=C1C([H])([H])[H]	-2,062.1
[H]OC([H])([H])C([H])=C([H])C([H])([H])C#N	-1,453.25
[H]N1C(=O)C([H])([H])N([H])C([H])([H])C1([H])[H]	-1,910.33
[H]C([H])([H])C#CC([H])([H])C(=O)C([H])([H])[H]	-1,573.22
[H][N][C]1SC(=C([H])N1[H])C([H])([H])[H]	-1,249.79
[H]C([H])([H])C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H]	-1,781.28
[H]C#CC#CC1([H])N([H])C1([H])[H]	-1,775.15
[H]C1([H])OC1([H])C1([H])C([H])([H])OC1([H])[H]	-1,488.77
[H]N(C(=O)C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H]	-1,601.52
[H]N([H])C1([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])[H]	-1,679.81
[H]C#CC(=O)C([H])([H])C#N	-1,298.51
[H][N][C]1N(O[H])C([H])([H])C([H])([H])C1([H])[H]	-1,257.1
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H]	-1,704.48
[H]C#CC([H])=C([H])C([H])(N([H])[H])C([H])([H])[H]	-1,622.39
[H]C([H])([H])C([H])(C#N)C([H])([H])C#N	-1,407.43

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