smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1OC([H])=C(C=1[H])N([H])[H] | -1,174.72 |
[H]OC([H])([H])C([H])(N([H])[H])C([H])(O[H])C([H])([H])[H] | -1,669.35 |
[H]C1([H])N(C1([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,758.43 |
[H]OC([H])([H])C1C([H])=C([H])C([H])([H])C=1[H] | -1,587.86 |
[H][N][C]([H])N1C([H])([H])C1([H])C([H])=C([H])[H] | -1,475.49 |
[H]C1([H])N2C([H])([H])C([H])(C2([H])[H])C1([H])[H] | -1,472 |
[H]OC([H])(C([H])=C([H])[H])C([H])([H])C#N | -1,465.83 |
[H]C([H])=C(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,839.52 |
[H][C]([H])[N]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,763.37 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,689.15 |
[H]OC([H])([H])C([H])([H])C([H])([H])[C]([H])[N]N([H])[H] | -1,443.77 |
[H]OC([H])([H])C1([H])N([H])C1([H])[H] | -1,120.22 |
[H]O[N][C]([H])C1([H])OC1([H])C([H])([H])[H] | -1,359.52 |
[H]OC([H])([H])C(C(=O)C([H])([H])[H])=C([H])[H] | -1,529.06 |
[H]OC(=O)C([H])([H])C([H])([H])C([H])=C([H])[H] | -1,540.74 |
[H]C#C[C]([H])[N]N([H])C([H])([H])[H] | -1,177.65 |
[H]C([H])=C([H])OC([H])([H])C([H])([H])C([H])=C([H])[H] | -1,700.9 |
[H]C([H])([H])C1([H])C([H])([H])OS1([O])[O] | -1,573.34 |
[H]C([H])=C1OC2([H])C([H])([H])C1([H])C2([H])[H] | -1,558.4 |
[H]C1=NOC(=C1C([H])([H])[H])C([H])([H])[H] | -1,461.79 |
[H]C([H])=C([H])C([H])([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,773.13 |
[H]C1C([H])=C([H])N(C=1[H])N([H])[H] | -1,231.06 |
[H]N1C([H])([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])[H] | -1,776.14 |
[H]OC(=O)C#CC([H])=C([H])[H] | -1,243.97 |
[H]C1([H])C(=O)C([H])([H])N1C([H])([H])C([H])([H])[H] | -1,584.2 |
[H]N=C([H])N(C([H])=O)C([H])([H])C([H])([H])[H] | -1,487.8 |
[H]C(C(=O)C([H])([H])[H])=C([H])C([H])([H])[H] | -1,433.53 |
[H]N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,768.93 |
[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,704.5 |
[H]C#CC([H])(C#N)C([H])=O | -1,326.49 |
[H]OC([H])([H])C([H])(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,858.93 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,716.37 |
[H]C([H])=C([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,904.94 |
[H]C1OC([H])=C([H])C([H])([H])OC=1[H] | -1,372.16 |
[H]C(=C1OC([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,724.38 |
[H]C(=C(C#N)C([H])([H])[H])N([H])[H] | -1,246.59 |
[H]OC([H])(C(=O)C([H])=C([H])[H])C([H])([H])[H] | -1,528.38 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C([H])=C1[H] | -1,513.2 |
[H]N([H])C([H])(C([H])([H])[H])C([H])(N([H])[H])C([H])([H])C([H])([H])[H] | -1,934.81 |
[H][N][C]([H])N1C([H])([H])C1([H])C([H])([H])O[H] | -1,382.22 |
[H]C(OC([H])([H])[H])=C(C([H])([H])[H])C([H])([H])N([H])[H] | -1,716.02 |
[H][C]([N]N([H])[H])C([H])([H])C1([H])OC1([H])[H] | -1,557.4 |
[H]N=C1N([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,447.01 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,934.27 |
[H]C1C(=O)C([H])([H])C([H])([H])C=1C([H])([H])[H] | -1,610.53 |
[H]C1OC(=NC([H])([H])[H])N([H])C=1[H] | -1,339.2 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,760.25 |
[H]C(=O)C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,577.91 |
[H]C([H])=C1OC([H])([H])C([H])=C([H])C1([H])[H] | -1,580.61 |
[H]OC([H])([H])C1([H])C([H])=NN([H])C1([H])[H] | -1,253.78 |
[H]C#CC([H])([H])OC([H])([H])OC([H])([H])[H] | -1,477.23 |
[H]C1=C([H])C2([H])C([H])([H])N([H])C2([H])C1([H])[H] | -1,643.1 |
[H]C([H])=C(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,519.39 |
[H]C([H])=C([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H] | -1,716.04 |
[H]C1=C(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,430.25 |
[H]C1=NC([H])([H])C([H])([H])ON1C([H])([H])[H] | -1,437.4 |
[H]C([H])=C1C(=NOC1([H])[H])C([H])([H])[H] | -1,440.01 |
[H][C]1O[C]([H])[C]2[C]1OC2([H])[H] | -1,200.23 |
[H]OC([H])([H])C1(N([H])C1([H])[H])C([H])([H])O[H] | -1,372.49 |
[H]C([H])=C([H])C1([H])C([H])([H])C1([H])N([H])[H] | -1,475.9 |
[H]O[N]C([H])=C([H])[C](N([H])[H])C([H])([H])[H] | -1,449.31 |
[H]ON([H])[C]([H])[N]C([H])([H])C([H])([H])C([H])([H])[H] | -1,571.21 |
[H]C#CC1=C([H])C([H])=C([H])N1[H] | -1,909.97 |
[H]C([H])([H])C12OC1([H])C([H])([H])C([H])([H])C2([H])[H] | -1,720.63 |
[H]C1C(=O)N([H])OC([H])([H])C=1[H] | -1,270.7 |
[H]C1([H])N2C([H])([H])C([H])([H])C([H])(C2([H])[H])C1([H])[H] | -1,795.54 |
[H]C1=NOC([H])([H])C1([H])C#N | -1,176.75 |
[H]C(=C([H])C([H])([H])C#CC([H])([H])[H])C([H])([H])[H] | -1,754.98 |
[H]C([H])=C([H])C([H])=C([H])C#N | -1,224.22 |
[H]C1=C([H])C([H])([H])N([H])C(=O)C1([H])[H] | -1,244.44 |
[H]C1([H])OC(=O)C([H])([H])C([H])([H])C1([H])[H] | -1,553.66 |
[H]C#CC1SC([H])=C([H])C=1[H] | -1,144.88 |
[H]N([H])C([H])([H])C([H])([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,784.1 |
[H]OC([H])([H])C1(N([H])C([H])([H])C1([H])[H])C([H])([H])[H] | -1,716.03 |
[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,453.11 |
[H]C#CC(C#C[H])(N([H])[H])C([H])([H])[H] | -1,457.1 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,063.98 |
[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H] | -2,044.71 |
[H]C#CC([H])([H])N([H])[N][C]([H])C([H])([H])[H] | -1,476.28 |
[H]C1([H])C([H])([H])C1([H])OC1([H])C([H])([H])C1([H])[H] | -1,687.28 |
[H]OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,991.66 |
[H]C1OC(=O)C([H])(C=1[H])N([H])[H] | -1,280.75 |
[H]C(OC([H])([H])C([H])([H])C([H])([H])[H])=C([H])C([H])([H])[H] | -1,847.7 |
[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,866.88 |
[H]C1=NOC([H])=C1OC([H])([H])[H] | -1,243.33 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,869.61 |
[H]C#CC([H])([H])ON([H])C([H])=N[H] | -1,315.23 |
[H][N][C]1N([H])C([H])=C(C([H])([H])[H])C1([H])[H] | -1,673.28 |
[H]ON=C(C([H])=O)C([H])=C([H])[H] | -1,655.63 |
[H]C(=C(C([H])([H])[H])C([H])([H])N([H])[H])C([H])([H])N([H])[H] | -1,791.28 |
[H]C1([H])C2([H])OC(=O)C1([H])C2([H])[H] | -1,385.39 |
[H]N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,794.29 |
[H]C([H])=C([H])OC(=O)C([H])=C([H])[H] | -1,393.37 |
[H]C([H])=C(C([H])([H])N([H])[H])C1([H])C([H])([H])C1([H])[H] | -1,771.22 |
[H]C1([H])N(C1([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,756.36 |
[H]OC([H])([H])C#CC([H])([H])[H] | -1,104.19 |
[H]C([H])=C1C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H] | -1,271.38 |
[H]C([H])([H])OC(=O)N1C([H])([H])C1([H])[H] | -1,396.15 |
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N | -1,605.88 |
[H]N1C([H])([H])C1([H])C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,765.89 |
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