smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]OC([H])([H])C1=C([H])SC([H])=C1[H] | -1,243.51 |
[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H] | -1,924.95 |
[H]OC(=O)C#CC([H])([H])C([H])([H])[H] | -1,388.07 |
[H]C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H] | -1,916.54 |
[H]C1=C([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H] | -1,715.55 |
[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,551.27 |
[H]C#CC([H])(C#N)C([H])([H])[H] | -1,199.56 |
[H][C]([H])[N]N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,774.82 |
[H]N([H])C1([H])C([H])(N([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,429.56 |
[H]N([H])C(=O)C1([H])N(C([H])([H])[H])C1([H])[H] | -1,477.5 |
[H]C1OC([H])([H])OC([H])=C([H])C=1[H] | -1,385.24 |
[H][C]([H])[N]OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,546.98 |
[H]OC1([H])C([H])=C([H])C([H])([H])OC1([H])[H] | -1,520.18 |
[H]C(=O)N(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,597.85 |
[H]N([H])C(=S)N1C([H])([H])C1([H])C([H])([H])[H] | -1,328.6 |
[H]C#CC(=O)N([H])OC([H])([H])[H] | -1,207.59 |
[H]C(=C([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])N([H])[H] | -1,771.89 |
[H]N1C([H])([H])C(=O)C1([H])C([H])([H])[H] | -1,293.02 |
[H]ON(C([H])=O)C([H])([H])C([H])=C([H])[H] | -1,418.7 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -2,045.45 |
[H]C1=NOC([H])=C([H])C1=O | -1,369.28 |
[H]OC([H])([H])C1=C([H])OC([H])([H])C1([H])[H] | -1,522.6 |
[H]N1C([H])([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H] | -1,780.44 |
[H]C1=NN2C([H])([H])C2([H])C1=C([H])[H] | -1,661.29 |
[H]OC([H])([H])C#CC([H])=C([H])[H] | -1,254.73 |
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,909.24 |
[H]C#CS(=O)(=O)N([H])C([H])([H])[H] | -1,362.48 |
[H]C#CC([H])(C([H])=C([H])[H])C([H])=C([H])[H] | -1,598.57 |
[H]N([H])C([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,416.05 |
[H]C([H])=C1C([H])=C([H])OC([H])([H])C1([H])[H] | -1,588.6 |
[H]C(=O)C([H])=C(C#N)C([H])([H])[H] | -1,329.52 |
[H]N([H])C([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])[H] | -1,638.56 |
[H]C#CC([H])([H])C([H])([H])C([H])([H])C#C[H] | -1,591.49 |
[H]C(=O)N([H])C(=O)C([H])=C([H])[H] | -1,293.48 |
[H][C]([N]N([H])[H])C([H])([H])C([H])=C([H])C([H])([H])[H] | -1,638.81 |
[H]C1=C([H])C2([H])C([H])(N([H])[H])C2([H])C1([H])[H] | -1,647.3 |
[H][C]([H])[N]OC([H])([H])C([H])=C([H])C([H])([H])[H] | -1,551.09 |
[H]C#CC1([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,521.36 |
[H]N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,766.7 |
[H]N1C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])[H] | -1,728.42 |
[H]N1C([H])([H])C1([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,633.27 |
[H]OC([H])([H])C1(N([H])[H])C([H])([H])C1([H])N([H])[H] | -1,591.64 |
[H]C#CC([H])=C([H])OC([H])=C([H])[H] | -1,405.85 |
[H]C1C([H])=C([H])C([H])(C=1[H])N([H])[H] | -1,356.66 |
[H]C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,909.91 |
[H]C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H] | -1,692.38 |
[H]C#CC([H])([H])N([H])[H] | -871.86 |
[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])N([H])[H] | -1,616.92 |
[H]C([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H] | -1,506.73 |
[H]N([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,559.47 |
[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21[H] | -1,709.71 |
[H]OC([H])([H])C([H])([H])[H] | -808.87 |
[H]N([H])C1([H])C([H])([H])N(C([H])([H])[H])C1([H])[H] | -1,481.4 |
[H]N=C([H])N(C([H])([H])[H])C([H])([H])C#N | -1,403.06 |
[H]N1C([H])([H])C([H])([H])OC2([H])C([H])([H])C12[H] | -1,574.68 |
[H]OC1([H])C([H])=C(OC1([H])[H])C([H])([H])[H] | -1,530.42 |
[H]C1C([H])=C(N([H])C=1[H])C([H])([H])C([H])([H])[H] | -1,931.49 |
[H]C1=NC([H])([H])C2([H])N1C2([H])[H] | -1,220.23 |
[H][C]([N]N([H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H] | -1,631.81 |
[H]C([H])=C1OC([H])([H])C(=O)C1([H])[H] | -1,395.16 |
[H]C([H])=C(C#N)OC([H])([H])C([H])([H])[H] | -1,451.64 |
[H]C(=O)OC([H])=C([H])C([H])([H])C([H])([H])[H] | -1,533.34 |
[H]N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | -2,057.64 |
[H]C1OC(=C([H])C=1[H])C([H])([H])N([H])[H] | -1,471.41 |
[H]C([H])=C([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,699.58 |
[H]N([H])C1([H])C([H])([H])C([H])([H])N2C([H])([H])C21[H] | -1,652.58 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,615.55 |
[H]OC([H])([H])C1(O[H])C([H])([H])N([H])C1([H])[H] | -1,937.27 |
[H]C([H])=C(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,850.05 |
[H]OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[H] | -1,850.91 |
[H]N(C([H])([H])[H])C([H])(C#CC([H])([H])[H])C([H])([H])[H] | -1,761.56 |
[H]N([H])C1(C([H])([H])[H])C([H])([H])C1(N([H])[H])C([H])([H])[H] | -1,522.62 |
[H]C1OC([H])([H])OC([H])([H])C=1C([H])([H])[H] | -1,521.24 |
[H]C([H])([H])C#CC([H])([H])OC([H])([H])C([H])([H])[H] | -1,689.02 |
[H]C1=NOC2(C([H])([H])[H])C([H])([H])C12[H] | -1,428.46 |
[H]N(C(=O)C([H])([H])C#N)C([H])([H])[H] | -1,359.55 |
[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H] | -1,781.62 |
[H]OC1([H])C(=C([H])[H])C([H])([H])N([H])C1([H])[H] | -1,409.76 |
[H]OC([H])(C([H])=C([H])[H])C1([H])OC1([H])[H] | -1,498.65 |
[H]C([H])=C([H])C1([H])C(=O)N([H])C1([H])[H] | -1,462.41 |
[H]C1=NN=C([H])C([H])([H])C([H])=C1[H] | -1,374.26 |
[H]N1C([H])([H])C(N([H])[H])(C([H])([H])[H])C1([H])[H] | -1,486.89 |
[H]N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,528.46 |
[H]C1OC2([H])C([H])([H])OC2([H])C=1[H] | -1,373.74 |
[H]N([H])C([H])([H])C([H])([H])C(N([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,935.18 |
[H]C(=O)C(OC([H])([H])[H])=C([H])[H] | -1,218.35 |
[H]C(=O)C(=C([H])[H])C([H])=C([H])[H] | -1,280.22 |
[H]C([H])=C1C(=NN([H])C1([H])[H])C([H])([H])[H] | -1,662.97 |
[H]C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,565.94 |
[H]C1=C(OC(=O)N1[H])C([H])([H])[H] | -1,301.43 |
[H]C(C#N)=C([H])C([H])([H])C([H])([H])[H] | -1,364.82 |
[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])N([H])[H] | -1,586.56 |
[H]C1OC([H])([H])C([H])(C=1[H])C([H])([H])[H] | -1,425.6 |
[H]C1C(=NN([H])[H])C([H])([H])C([H])([H])C=1[H] | -1,521.71 |
[H]C1=NN=C(C([H])=C1[H])C([H])([H])[H] | -1,297.05 |
[H]N1C([H])([H])C1([H])C1([H])OC1([H])C([H])([H])[H] | -1,565.31 |
[H]C#CC([H])([H])S([O])([O])O[H] | -1,323.8 |
[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])[H] | -1,409.71 |
[H]C([H])=C([H])C(=O)C([H])([H])C([H])([H])[H] | -1,428.61 |
[H]N([H])C1([H])C([H])(C([H])([H])[H])C1(N([H])[H])C([H])([H])[H] | -1,775.28 |
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